# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC9_polymorphA
_database_code_depnum_ccdc_archive 'CCDC 1473675'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) nonanoate - polymorph A'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 O4 Pb1'
_chemical_formula_sum            'C18 H34 O4 Pb'
_chemical_formula_weight         521.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8937(2)
_cell_length_b                   7.3246(3)
_cell_length_c                   28.2872(13)
_cell_angle_alpha                91.643(2)
_cell_angle_beta                 94.767(2)
_cell_angle_gamma                90.710(2)
_cell_volume                     1009.90(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3368
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      66.22

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    16.369
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2848
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  'graded multi-layer optics'
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11821
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.71
_diffrn_reflns_theta_max         66.29
_reflns_number_total             3368
_reflns_number_gt                3178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_cell_refinement       'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_data_reduction        'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3368
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 1.1753(17) 0.4042(9) 0.5314(3) 0.052(2) Uani 1 1 d . . .
O3 O 0.837(2) -0.1089(10) 0.4593(3) 0.058(2) Uani 1 1 d . . .
O1 O 1.2190(14) 0.2187(11) 0.4309(2) 0.0525(17) Uani 1 1 d . . .
O2 O 0.8330(14) 0.2690(12) 0.3890(2) 0.0531(18) Uani 1 1 d . . .
C10 C 1.2536(19) 0.2655(11) 0.5536(3) 0.0359(18) Uani 1 1 d . . .
C1 C 1.0754(18) 0.2292(13) 0.3915(4) 0.036(2) Uani 1 1 d . . .
C2 C 1.214(2) 0.1930(18) 0.3466(4) 0.048(3) Uani 1 1 d . . .
H2A H 1.2557 0.0640 0.3445 0.057 Uiso 1 1 calc R . .
H2B H 1.3877 0.2598 0.3491 0.057 Uiso 1 1 calc R . .
C4 C 1.178(3) 0.189(2) 0.2560(5) 0.051(3) Uani 1 1 d . . .
H4A H 1.2033 0.0578 0.2556 0.062 Uiso 1 1 calc R . .
H4B H 1.3583 0.2462 0.2564 0.062 Uiso 1 1 calc R . .
C13 C 1.466(3) 0.3058(17) 0.6881(5) 0.046(3) Uani 1 1 d . . .
H13A H 1.5023 0.4363 0.6889 0.055 Uiso 1 1 calc R . .
H13B H 1.6405 0.2448 0.6887 0.055 Uiso 1 1 calc R . .
C15 C 1.492(3) 0.319(2) 0.7795(5) 0.053(3) Uani 1 1 d . . .
H15A H 1.6720 0.2649 0.7802 0.064 Uiso 1 1 calc R . .
H15B H 1.5161 0.4502 0.7797 0.064 Uiso 1 1 calc R . .
C3 C 1.053(2) 0.2441(16) 0.3006(4) 0.043(2) Uani 1 1 d . . .
H3A H 0.8716 0.1883 0.2997 0.052 Uiso 1 1 calc R . .
H3B H 1.0299 0.3754 0.3010 0.052 Uiso 1 1 calc R . .
C11 C 1.448(2) 0.2914(16) 0.5985(4) 0.043(2) Uani 1 1 d . . .
H11A H 1.6012 0.2088 0.5970 0.051 Uiso 1 1 calc R . .
H11B H 1.5211 0.4154 0.6005 0.051 Uiso 1 1 calc R . .
C5 C 1.014(3) 0.2383(18) 0.2108(4) 0.051(3) Uani 1 1 d . . .
H5A H 0.9923 0.3698 0.2109 0.061 Uiso 1 1 calc R . .
H5B H 0.8324 0.1834 0.2107 0.061 Uiso 1 1 calc R . .
C6 C 1.139(3) 0.178(2) 0.1653(4) 0.052(3) Uani 1 1 d . . .
H6A H 1.3235 0.2292 0.1658 0.062 Uiso 1 1 calc R . .
H6B H 1.1535 0.0461 0.1644 0.062 Uiso 1 1 calc R . .
C12 C 1.300(2) 0.2542(17) 0.6422(4) 0.050(3) Uani 1 1 d . . .
H12A H 1.2526 0.1252 0.6422 0.060 Uiso 1 1 calc R . .
H12B H 1.1305 0.3218 0.6405 0.060 Uiso 1 1 calc R . .
C14 C 1.327(2) 0.2576(17) 0.7332(4) 0.048(3) Uani 1 1 d . . .
H14A H 1.1487 0.3141 0.7321 0.058 Uiso 1 1 calc R . .
H14B H 1.2986 0.1264 0.7333 0.058 Uiso 1 1 calc R . .
C17 C 1.527(3) 0.326(2) 0.8700(5) 0.063(4) Uani 1 1 d . . .
H17A H 1.5528 0.4576 0.8704 0.076 Uiso 1 1 calc R . .
H17B H 1.7073 0.2719 0.8701 0.076 Uiso 1 1 calc R . .
C16 C 1.362(3) 0.2677(18) 0.8242(4) 0.053(3) Uani 1 1 d . . .
H16A H 1.1826 0.3229 0.8238 0.064 Uiso 1 1 calc R . .
H16B H 1.3350 0.1363 0.8238 0.064 Uiso 1 1 calc R . .
C8 C 1.098(4) 0.183(3) 0.0750(5) 0.074(4) Uani 1 1 d . . .
H8A H 1.1182 0.0517 0.0738 0.089 Uiso 1 1 calc R . .
H8B H 1.2799 0.2380 0.0757 0.089 Uiso 1 1 calc R . .
C7 C 0.973(3) 0.237(2) 0.1208(4) 0.060(3) Uani 1 1 d . . .
H7A H 0.9551 0.3689 0.1223 0.072 Uiso 1 1 calc R . .
H7B H 0.7908 0.1836 0.1200 0.072 Uiso 1 1 calc R . .
C18 C 1.402(4) 0.275(3) 0.9148(5) 0.084(5) Uani 1 1 d . . .
H18A H 1.5194 0.3178 0.9419 0.126 Uiso 1 1 calc R . .
H18B H 1.3823 0.1445 0.9156 0.126 Uiso 1 1 calc R . .
H18C H 1.2256 0.3298 0.9156 0.126 Uiso 1 1 calc R . .
C9 C 0.930(4) 0.241(3) 0.0298(5) 0.103(5) Uani 1 1 d . . .
H9A H 1.0188 0.2000 0.0025 0.154 Uiso 1 1 calc R . .
H9B H 0.9159 0.3714 0.0299 0.154 Uiso 1 1 calc R . .
H9C H 0.7495 0.1868 0.0286 0.154 Uiso 1 1 calc R . .
Pb1 Pb 0.80185(6) 0.24652(4) 0.473387(10) 0.0356(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C10 1.256(11) . ?
O4 Pb1 2.568(7) 2_766 ?
O4 Pb1 2.590(7) . ?
O3 C10 1.258(11) 2_756 ?
O3 Pb1 2.632(7) . ?
O3 Pb1 2.713(8) 2_756 ?
O1 C1 1.273(13) . ?
O1 Pb1 2.461(7) . ?
O2 C1 1.222(12) . ?
O2 Pb1 2.416(7) . ?
C10 O3 1.258(11) 2_756 ?
C10 C11 1.530(13) . ?
C1 C2 1.508(15) . ?
C1 Pb1 2.771(10) . ?
C2 C3 1.524(15) . ?
C4 C3 1.496(17) . ?
C4 C5 1.506(16) . ?
C13 C12 1.509(16) . ?
C13 C14 1.539(17) . ?
C15 C16 1.514(18) . ?
C15 C14 1.532(16) . ?
C11 C12 1.514(17) . ?
C5 C6 1.528(16) . ?
C6 C7 1.519(17) . ?
C17 C16 1.518(18) . ?
C17 C18 1.51(2) . ?
C8 C7 1.52(2) . ?
C8 C9 1.54(2) . ?
Pb1 O4 2.568(7) 2_766 ?
Pb1 O3 2.713(8) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O4 Pb1 146.9(6) . 2_766 ?
C10 O4 Pb1 98.0(6) . . ?
Pb1 O4 Pb1 114.6(3) 2_766 . ?
C10 O3 Pb1 154.8(7) 2_756 . ?
C10 O3 Pb1 92.1(6) 2_756 2_756 ?
Pb1 O3 Pb1 109.6(3) . 2_756 ?
C1 O1 Pb1 90.0(5) . . ?
C1 O2 Pb1 93.4(6) . . ?
O3 C10 O4 120.9(9) 2_756 . ?
O3 C10 C11 120.3(8) 2_756 . ?
O4 C10 C11 118.8(8) . . ?
O2 C1 O1 122.4(9) . . ?
O2 C1 C2 119.7(10) . . ?
O1 C1 C2 117.9(8) . . ?
O2 C1 Pb1 60.5(5) . . ?
O1 C1 Pb1 62.6(5) . . ?
C2 C1 Pb1 172.4(7) . . ?
C1 C2 C3 115.9(9) . . ?
C3 C4 C5 114.8(10) . . ?
C12 C13 C14 114.6(10) . . ?
C16 C15 C14 114.8(10) . . ?
C4 C3 C2 115.5(10) . . ?
C12 C11 C10 110.5(9) . . ?
C4 C5 C6 114.6(10) . . ?
C7 C6 C5 112.9(10) . . ?
C11 C12 C13 113.5(10) . . ?
C15 C14 C13 114.1(10) . . ?
C16 C17 C18 115.2(14) . . ?
C17 C16 C15 114.5(12) . . ?
C7 C8 C9 114.2(15) . . ?
C6 C7 C8 113.9(12) . . ?
O2 Pb1 O1 53.3(2) . . ?
O2 Pb1 O4 81.1(3) . 2_766 ?
O1 Pb1 O4 90.7(3) . 2_766 ?
O2 Pb1 O4 119.1(3) . . ?
O1 Pb1 O4 76.8(3) . . ?
O4 Pb1 O4 65.4(3) 2_766 . ?
O2 Pb1 O3 86.2(3) . . ?
O1 Pb1 O3 77.4(3) . . ?
O4 Pb1 O3 166.3(3) 2_766 . ?
O4 Pb1 O3 117.2(3) . . ?
O2 Pb1 O3 129.8(3) . 2_756 ?
O1 Pb1 O3 78.0(3) . 2_756 ?
O4 Pb1 O3 114.0(2) 2_766 2_756 ?
O4 Pb1 O3 48.6(2) . 2_756 ?
O3 Pb1 O3 70.4(3) . 2_756 ?
O2 Pb1 C1 26.1(3) . . ?
O1 Pb1 C1 27.3(3) . . ?
O4 Pb1 C1 87.6(3) 2_766 . ?
O4 Pb1 C1 100.2(3) . . ?
O3 Pb1 C1 78.7(3) . . ?
O3 Pb1 C1 104.1(3) 2_756 . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         4.195
_refine_diff_density_min         -4.450
_refine_diff_density_rms         0.323
_chemical_name_systematic        
catena-poly[[(nonanoato-O,O')lead(II)]-[mu]-nonanoato-O,O':O:O']
_exptl_crystal_recrystallization_method 'Counterdiffusion in gel'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC16
_database_code_depnum_ccdc_archive 'CCDC 1473689'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) palmitate'
_chemical_formula_moiety         '(C32 H62 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C32 H62 O4 Pb'
_chemical_formula_weight         718.02
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   90.6159(13)
_cell_length_b                   4.96125(11)
_cell_length_c                   7.30027(18)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.463(3)
_cell_angle_gamma                90.00000
_cell_volume                     3281.86(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    6202
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    9.75
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.453

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99443
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.6856
_pd_proc_ls_prof_wR_factor       7.8994
_pd_proc_ls_prof_wR_expected     1.9646

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       6.5941
_pd_proc_ls_prof_cwR_factor      10.0406
_pd_proc_ls_prof_cwR_expected    2.4971

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            16.1675
_pd_proc_ls_prof_echi2           15.0320

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   3.88
_refine_ls_R_I_factor            3.2389
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9550
_pd_proc_2theta_range_max        89.9411
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC16_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pba 0.24921(5) 0.7601(16) 0.0933(6) 0.00309 1.00000 Uiso Pb
A1 0.26076 0.83990 0.42460 0.00633 1.00000 Uiso O
A2 0.27161 0.53388 0.54581 0.00633 1.00000 Uiso O
A3 0.27216 0.69856 0.45758 0.00633 1.00000 Uiso C
A4 0.28694 0.81105 0.42112 0.00633 1.00000 Uiso C
A5 0.28673 1.00185 0.45073 0.00633 1.00000 Uiso H
A6 0.28885 0.79603 0.29107 0.00633 1.00000 Uiso H
A7 0.30036 0.68054 0.52743 0.00633 1.00000 Uiso C
A8 0.29889 0.69845 0.65867 0.00633 1.00000 Uiso H
A9 0.30095 0.48932 0.49891 0.00633 1.00000 Uiso H
A10 0.31431 0.81705 0.47348 0.00633 1.00000 Uiso C
A11 0.31493 0.81903 0.34054 0.00633 1.00000 Uiso H
A12 0.31412 1.00246 0.51541 0.00633 1.00000 Uiso H
A13 0.32735 0.67751 0.55306 0.00633 1.00000 Uiso C
A14 0.32709 0.48963 0.51441 0.00633 1.00000 Uiso H
A15 0.32668 0.68179 0.68460 0.00633 1.00000 Uiso H
A16 0.34219 0.80102 0.49464 0.00633 1.00000 Uiso C
A17 0.34299 0.78481 0.36220 0.00633 1.00000 Uiso H
A18 0.34198 0.99183 0.52316 0.00633 1.00000 Uiso H
A19 0.35547 0.68255 0.57989 0.00633 1.00000 Uiso C
A20 0.35554 0.49024 0.55276 0.00633 1.00000 Uiso H
A21 0.35480 0.70349 0.71063 0.00633 1.00000 Uiso H
A22 0.37011 0.80907 0.51153 0.00633 1.00000 Uiso C
A23 0.37045 0.79868 0.37880 0.00633 1.00000 Uiso H
A24 0.37036 0.99807 0.54541 0.00633 1.00000 Uiso H
A25 0.38340 0.67054 0.59002 0.00633 1.00000 Uiso C
A26 0.38353 0.48394 0.55107 0.00633 1.00000 Uiso H
A27 0.38299 0.67419 0.72305 0.00633 1.00000 Uiso H
A28 0.39750 0.81532 0.52560 0.00633 1.00000 Uiso C
A29 0.39790 0.80894 0.39406 0.00633 1.00000 Uiso H
A30 0.39729 0.99919 0.56534 0.00633 1.00000 Uiso H
A31 0.41149 0.66913 0.60651 0.00633 1.00000 Uiso C
A32 0.41086 0.66595 0.75554 0.00633 1.00000 Uiso H
A33 0.41213 0.46542 0.55108 0.00633 1.00000 Uiso H
A34 0.42563 0.81485 0.54477 0.00633 1.00000 Uiso C
A35 0.42576 0.82673 0.39569 0.00633 1.00000 Uiso H
A36 0.42605 1.01509 0.60614 0.00633 1.00000 Uiso H
A37 0.43928 0.65802 0.61380 0.00633 1.00000 Uiso C
A38 0.43887 0.64028 0.76250 0.00633 1.00000 Uiso H
A39 0.43954 0.46008 0.54900 0.00633 1.00000 Uiso H
A40 0.45341 0.80884 0.55767 0.00633 1.00000 Uiso C
A41 0.45355 0.83258 0.40925 0.00633 1.00000 Uiso H
A42 0.45381 1.00391 0.62632 0.00633 1.00000 Uiso H
A43 0.46706 0.64713 0.62099 0.00633 1.00000 Uiso C
A44 0.46665 0.61757 0.76881 0.00633 1.00000 Uiso H
A45 0.46734 0.45465 0.54901 0.00633 1.00000 Uiso H
A46 0.48119 0.80260 0.57066 0.00633 1.00000 Uiso C
A47 0.48134 0.83813 0.42333 0.00633 1.00000 Uiso H
A48 0.48157 0.99193 0.64639 0.00633 1.00000 Uiso H
A49 0.49085 0.68512 0.61128 0.00633 1.00000 Uiso H
B1 0.23904 0.37211 0.27270 0.00633 1.00000 Uiso O
B2 0.22744 0.01369 0.33132 0.00633 1.00000 Uiso O
B3 0.22688 0.25668 0.25700 0.00633 1.00000 Uiso C
B4 0.21417 0.34302 0.15357 0.00633 1.00000 Uiso C
B5 0.21597 0.30976 0.02392 0.00633 1.00000 Uiso H
B6 0.21305 0.53616 0.16778 0.00633 1.00000 Uiso H
B7 0.19914 0.20849 0.20225 0.00633 1.00000 Uiso C
B8 0.19955 0.01851 0.17006 0.00633 1.00000 Uiso H
B9 0.19762 0.22161 0.33230 0.00633 1.00000 Uiso H
B10 0.18592 0.32999 0.10598 0.00633 1.00000 Uiso C
B11 0.18526 0.52071 0.13390 0.00633 1.00000 Uiso H
B12 0.18693 0.31168 -0.02626 0.00633 1.00000 Uiso H
B13 0.17202 0.19145 0.16658 0.00633 1.00000 Uiso C
B14 0.17101 0.20697 0.29713 0.00633 1.00000 Uiso H
B15 0.17255 0.00095 0.13498 0.00633 1.00000 Uiso H
B16 0.15801 0.32198 0.06742 0.00633 1.00000 Uiso C
B17 0.15754 0.51350 0.09206 0.00633 1.00000 Uiso H
B18 0.15848 0.29563 -0.06442 0.00633 1.00000 Uiso H
B19 0.14423 0.17841 0.14670 0.00633 1.00000 Uiso C
B20 0.14449 -0.01289 0.11649 0.00633 1.00000 Uiso H
B21 0.14388 0.19835 0.27744 0.00633 1.00000 Uiso H
B22 0.13054 0.31198 0.05548 0.00633 1.00000 Uiso C
B23 0.13102 0.29123 -0.07646 0.00633 1.00000 Uiso H
B24 0.13053 0.50317 0.08310 0.00633 1.00000 Uiso H
B25 0.11578 0.17948 0.12800 0.00633 1.00000 Uiso C
B26 0.11604 -0.01317 0.10654 0.00633 1.00000 Uiso H
B27 0.11510 0.20832 0.25934 0.00633 1.00000 Uiso H
B28 0.10255 0.29176 0.03761 0.00633 1.00000 Uiso C
B29 0.10222 0.48493 0.05964 0.00633 1.00000 Uiso H
B30 0.10309 0.26193 -0.09207 0.00633 1.00000 Uiso H
B31 0.08835 0.15382 0.11676 0.00633 1.00000 Uiso C
B32 0.08905 -0.06353 0.09685 0.00633 1.00000 Uiso H
B33 0.08733 0.20394 0.26153 0.00633 1.00000 Uiso H
B34 0.07444 0.26730 0.02128 0.00633 1.00000 Uiso C
B35 0.07425 0.48594 0.03579 0.00633 1.00000 Uiso H
B36 0.07441 0.20840 -0.12261 0.00633 1.00000 Uiso H
B37 0.06056 0.14469 0.10934 0.00633 1.00000 Uiso C
B38 0.06102 -0.07432 0.09896 0.00633 1.00000 Uiso H
B39 0.05991 0.20899 0.25187 0.00633 1.00000 Uiso H
B40 0.04667 0.25077 0.00959 0.00633 1.00000 Uiso C
B41 0.04649 0.47025 0.01604 0.00633 1.00000 Uiso H
B42 0.04666 0.18050 -0.13193 0.00633 1.00000 Uiso H
B43 0.03278 0.13572 0.10179 0.00633 1.00000 Uiso C
B44 0.03322 -0.08381 0.09948 0.00633 1.00000 Uiso H
B45 0.03212 0.21129 0.24173 0.00633 1.00000 Uiso H
B46 0.01890 0.23408 -0.00196 0.00633 1.00000 Uiso C
B47 0.01874 0.45376 -0.00360 0.00633 1.00000 Uiso H
B48 0.01890 0.15265 -0.14069 0.00633 1.00000 Uiso H
B49 0.00906 0.15830 0.06596 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 A1 2.65742(11) 1_555 ?
Pb1 A1 2.56337(7) 4_574 ?
Pb1 A2 2.52559(5) 4_564 ?
Pb1 B1 2.50793(7) 1_555 ?
Pb1 B1 2.59257(10) 4_564 ?
A1 Pb1 2.65742(11) 1_555 ?
A1 Pb1 2.56337(7) 4_575 ?
A1 A2 2.01014(6) 1_555 ?
A1 A3 1.26996(3) 1_555 ?
A1 A4 2.37698(5) 1_555 ?
A2 Pb1 2.52559(5) 4_565 ?
A2 A1 2.01014(6) 1_555 ?
A2 A3 1.04182(3) 1_555 ?
A2 A4 2.16094(6) 1_555 ?
A2 A7 2.70928(6) 1_555 ?
A3 A1 1.26996(3) 1_555 ?
A3 A2 1.04182(3) 1_555 ?
A3 A4 1.47710(3) 1_555 ?
A3 A7 2.60324(7) 1_555 ?
A4 A1 2.37698(5) 1_555 ?
A4 A2 2.16094(6) 1_555 ?
A4 A3 1.47710(3) 1_555 ?
A4 A7 1.57643(5) 1_555 ?
A4 A10 2.50657(6) 1_555 ?
A7 A2 2.70928(6) 1_555 ?
A7 A3 2.60324(7) 1_555 ?
A7 A4 1.57643(5) 1_555 ?
A7 A10 1.48989(4) 1_555 ?
A7 A13 2.45141(6) 1_555 ?
A10 A4 2.50657(6) 1_555 ?
A10 A7 1.48989(4) 1_555 ?
A10 A13 1.48389(4) 1_555 ?
A10 A16 2.53109(6) 1_555 ?
A13 A7 2.45141(6) 1_555 ?
A13 A10 1.48389(4) 1_555 ?
A13 A16 1.54109(4) 1_555 ?
A13 A19 2.55418(6) 1_555 ?
A16 A10 2.53109(6) 1_555 ?
A16 A13 1.54109(4) 1_555 ?
A16 A19 1.47269(4) 1_555 ?
A16 A22 2.53232(6) 1_555 ?
A19 A13 2.55418(6) 1_555 ?
A19 A16 1.47269(4) 1_555 ?
A19 A22 1.55360(4) 1_555 ?
A19 A25 2.53209(6) 1_555 ?
A22 A16 2.53232(6) 1_555 ?
A22 A19 1.55360(4) 1_555 ?
A22 A25 1.49661(4) 1_555 ?
A22 A28 2.48346(6) 1_555 ?
A25 A19 2.53209(6) 1_555 ?
A25 A22 1.49661(4) 1_555 ?
A25 A28 1.54250(4) 1_555 ?
A25 A31 2.54729(6) 1_555 ?
A28 A22 2.48346(6) 1_555 ?
A28 A25 1.54250(4) 1_555 ?
A28 A31 1.57160(4) 1_555 ?
A28 A34 2.55174(6) 1_555 ?
A31 A25 2.54729(6) 1_555 ?
A31 A28 1.57160(4) 1_555 ?
A31 A34 1.54172(4) 1_555 ?
A31 A37 2.51895(6) 1_555 ?
A34 A28 2.55174(6) 1_555 ?
A34 A31 1.54172(4) 1_555 ?
A34 A37 1.54247(4) 1_555 ?
A34 A40 2.51849(6) 1_555 ?
A37 A31 2.51895(6) 1_555 ?
A37 A34 1.54247(4) 1_555 ?
A37 A40 1.54133(4) 1_555 ?
A37 A43 2.51801(6) 1_555 ?
A40 A34 2.51849(6) 1_555 ?
A40 A37 1.54133(4) 1_555 ?
A40 A43 1.54209(4) 1_555 ?
A40 A46 2.51852(6) 1_555 ?
A43 A37 2.51801(6) 1_555 ?
A43 A40 1.54209(4) 1_555 ?
A43 A46 1.54175(4) 1_555 ?
A46 A40 2.51852(6) 1_555 ?
A46 A43 1.54175(4) 1_555 ?
B1 Pb1 2.50793(7) 1_555 ?
B1 Pb1 2.59257(10) 4_565 ?
B1 B2 2.11124(6) 1_555 ?
B1 B3 1.24628(2) 1_555 ?
B1 B4 2.41336(7) 1_555 ?
B2 B1 2.11124(6) 1_555 ?
B2 B3 1.32280(4) 1_555 ?
B2 B4 2.40295(7) 1_555 ?
B3 B1 1.24628(2) 1_555 ?
B3 B2 1.32280(4) 1_555 ?
B3 B4 1.43737(5) 1_555 ?
B3 B7 2.55329(6) 1_555 ?
B4 B1 2.41336(7) 1_555 ?
B4 B2 2.40295(7) 1_555 ?
B4 B3 1.43737(5) 1_555 ?
B4 B7 1.56030(4) 1_555 ?
B4 B10 2.58140(6) 1_555 ?
B7 B3 2.55329(6) 1_555 ?
B7 B4 1.56030(4) 1_555 ?
B7 B10 1.50955(5) 1_555 ?
B7 B13 2.47062(6) 1_555 ?
B10 B4 2.58140(6) 1_555 ?
B10 B7 1.50955(5) 1_555 ?
B10 B13 1.50454(4) 1_555 ?
B10 B16 2.54276(6) 1_555 ?
B13 B7 2.47062(6) 1_555 ?
B13 B10 1.50454(4) 1_555 ?
B13 B16 1.59382(5) 1_555 ?
B13 B19 2.52206(6) 1_555 ?
B16 B10 2.54276(6) 1_555 ?
B16 B13 1.59382(5) 1_555 ?
B16 B19 1.55346(4) 1_555 ?
B16 B22 2.49054(6) 1_555 ?
B19 B13 2.52206(6) 1_555 ?
B19 B16 1.55346(4) 1_555 ?
B19 B22 1.55183(5) 1_555 ?
B19 B25 2.58054(6) 1_555 ?
B22 B16 2.49054(6) 1_555 ?
B22 B19 1.55183(5) 1_555 ?
B22 B25 1.58516(4) 1_555 ?
B22 B28 2.54062(6) 1_555 ?
B25 B19 2.58054(6) 1_555 ?
B25 B22 1.58516(4) 1_555 ?
B25 B28 1.47316(5) 1_555 ?
B25 B31 2.48955(6) 1_555 ?
B28 B22 2.54062(6) 1_555 ?
B28 B25 1.47316(5) 1_555 ?
B28 B31 1.57161(4) 1_555 ?
B28 B34 2.55193(6) 1_555 ?
B31 B25 2.48955(6) 1_555 ?
B31 B28 1.57161(4) 1_555 ?
B31 B34 1.54188(5) 1_555 ?
B31 B37 2.51877(6) 1_555 ?
B34 B28 2.55193(6) 1_555 ?
B34 B31 1.54188(5) 1_555 ?
B34 B37 1.54218(5) 1_555 ?
B34 B40 2.51850(6) 1_555 ?
B37 B31 2.51877(6) 1_555 ?
B37 B34 1.54218(5) 1_555 ?
B37 B40 1.54164(5) 1_555 ?
B37 B43 2.51786(6) 1_555 ?
B40 B34 2.51850(6) 1_555 ?
B40 B37 1.54164(5) 1_555 ?
B40 B43 1.54167(5) 1_555 ?
B40 B46 2.51850(6) 1_555 ?
B43 B37 2.51786(6) 1_555 ?
B43 B40 1.54167(5) 1_555 ?
B43 B46 1.54219(5) 1_555 ?
B46 B40 2.51850(6) 1_555 ?
B46 B43 1.54219(5) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pb1 A1 99.354(6) 1_555 4_574 ?
A1 Pb1 A2 84.252(4) 1_555 4_564 ?
A1 Pb1 B1 77.446(4) 1_555 1_555 ?
A1 Pb1 B1 173.633(10) 1_555 4_564 ?
A1 Pb1 A2 92.835(5) 4_574 4_564 ?
A1 Pb1 B1 176.637(7) 4_574 1_555 ?
A1 Pb1 B1 84.594(4) 4_574 4_564 ?
A2 Pb1 B1 85.846(4) 4_564 1_555 ?
A2 Pb1 B1 90.590(5) 4_564 4_564 ?
B1 Pb1 B1 98.503(6) 1_555 4_564 ?
Pb1 A1 Pb1 113.157(6) 1_555 4_575 ?
Pb1 A1 A2 118.410(8) 1_555 1_555 ?
Pb1 A1 A3 113.833(9) 1_555 1_555 ?
Pb1 A1 A4 111.535(7) 1_555 1_555 ?
Pb1 A1 A2 124.990(6) 4_575 1_555 ?
Pb1 A1 A3 132.149(6) 4_575 1_555 ?
Pb1 A1 A4 117.591(5) 4_575 1_555 ?
A2 A1 A4 58.303(3) 1_555 1_555 ?
Pb1 A2 A1 96.071(5) 4_565 1_555 ?
Pb1 A2 A3 125.464(6) 4_565 1_555 ?
Pb1 A2 A4 160.971(6) 4_565 1_555 ?
Pb1 A2 A7 159.405(5) 4_565 1_555 ?
A1 A2 A4 69.374(3) 1_555 1_555 ?
A1 A2 A7 104.031(4) 1_555 1_555 ?
A3 A2 A7 73.019(4) 1_555 1_555 ?
A1 A3 A2 120.486(5) 1_555 1_555 ?
A1 A3 A4 119.641(4) 1_555 1_555 ?
A1 A3 A7 148.406(6) 1_555 1_555 ?
A2 A3 A4 117.109(5) 1_555 1_555 ?
A2 A3 A7 84.477(4) 1_555 1_555 ?
A1 A4 A2 52.322(2) 1_555 1_555 ?
A1 A4 A7 141.763(6) 1_555 1_555 ?
A1 A4 A10 169.749(5) 1_555 1_555 ?
A2 A4 A7 91.559(4) 1_555 1_555 ?
A2 A4 A10 125.589(4) 1_555 1_555 ?
A3 A4 A7 116.940(5) 1_555 1_555 ?
A3 A4 A10 150.985(5) 1_555 1_555 ?
A2 A7 A4 52.874(3) 1_555 1_555 ?
A2 A7 A10 162.444(6) 1_555 1_555 ?
A2 A7 A13 162.504(5) 1_555 1_555 ?
A3 A7 A10 140.014(5) 1_555 1_555 ?
A3 A7 A13 172.890(6) 1_555 1_555 ?
A4 A7 A10 109.628(4) 1_555 1_555 ?
A4 A7 A13 143.636(6) 1_555 1_555 ?
A4 A10 A13 146.926(6) 1_555 1_555 ?
A4 A10 A16 174.174(6) 1_555 1_555 ?
A7 A10 A13 111.043(4) 1_555 1_555 ?
A7 A10 A16 144.901(5) 1_555 1_555 ?
A7 A13 A16 148.070(5) 1_555 1_555 ?
A7 A13 A19 179.089(5) 1_555 1_555 ?
A10 A13 A16 113.579(4) 1_555 1_555 ?
A10 A13 A19 144.708(6) 1_555 1_555 ?
A10 A16 A19 148.226(6) 1_555 1_555 ?
A10 A16 A22 177.205(5) 1_555 1_555 ?
A13 A16 A19 115.864(4) 1_555 1_555 ?
A13 A16 A22 150.052(5) 1_555 1_555 ?
A13 A19 A22 146.435(5) 1_555 1_555 ?
A13 A19 A25 176.674(5) 1_555 1_555 ?
A16 A19 A22 113.576(4) 1_555 1_555 ?
A16 A19 A25 146.603(6) 1_555 1_555 ?
A16 A22 A25 144.285(6) 1_555 1_555 ?
A16 A22 A28 179.539(5) 1_555 1_555 ?
A19 A22 A25 112.212(4) 1_555 1_555 ?
A19 A22 A28 147.936(5) 1_555 1_555 ?
A19 A25 A28 144.129(5) 1_555 1_555 ?
A19 A25 A31 178.422(5) 1_555 1_555 ?
A22 A25 A28 109.595(4) 1_555 1_555 ?
A22 A25 A31 145.089(6) 1_555 1_555 ?
A22 A28 A31 144.354(6) 1_555 1_555 ?
A22 A28 A34 178.910(5) 1_555 1_555 ?
A25 A28 A31 109.764(4) 1_555 1_555 ?
A25 A28 A34 144.330(5) 1_555 1_555 ?
A25 A31 A34 144.827(5) 1_555 1_555 ?
A25 A31 A37 178.144(5) 1_555 1_555 ?
A28 A31 A34 110.090(4) 1_555 1_555 ?
A28 A31 A37 145.212(6) 1_555 1_555 ?
A28 A34 A37 144.729(6) 1_555 1_555 ?
A28 A34 A40 178.819(5) 1_555 1_555 ?
A31 A34 A37 109.518(4) 1_555 1_555 ?
A31 A34 A40 144.719(5) 1_555 1_555 ?
A31 A37 A40 144.710(5) 1_555 1_555 ?
A31 A37 A43 180.000(5) 1_555 1_555 ?
A34 A37 A40 109.508(4) 1_555 1_555 ?
A34 A37 A43 144.739(5) 1_555 1_555 ?
A34 A40 A43 144.729(5) 1_555 1_555 ?
A34 A40 A46 179.970(5) 1_555 1_555 ?
A37 A40 A43 109.498(4) 1_555 1_555 ?
A37 A40 A46 144.709(5) 1_555 1_555 ?
A37 A43 A46 144.720(5) 1_555 1_555 ?
A40 A43 A46 109.509(4) 1_555 1_555 ?
Pb1 B1 Pb1 122.425(6) 1_555 4_565 ?
Pb1 B1 B2 159.713(7) 1_555 1_555 ?
Pb1 B1 B3 129.271(6) 1_555 1_555 ?
Pb1 B1 B4 101.753(4) 1_555 1_555 ?
Pb1 B1 B2 77.166(4) 4_565 1_555 ?
Pb1 B1 B3 105.922(8) 4_565 1_555 ?
Pb1 B1 B4 129.365(8) 4_565 1_555 ?
B2 B1 B4 63.747(3) 1_555 1_555 ?
B1 B2 B4 64.255(3) 1_555 1_555 ?
B1 B3 B2 110.493(5) 1_555 1_555 ?
B1 B3 B4 127.986(6) 1_555 1_555 ?
B1 B3 B7 157.820(6) 1_555 1_555 ?
B2 B3 B4 120.996(6) 1_555 1_555 ?
B2 B3 B7 90.763(5) 1_555 1_555 ?
B1 B4 B2 51.997(3) 1_555 1_555 ?
B1 B4 B7 139.270(5) 1_555 1_555 ?
B1 B4 B10 166.441(6) 1_555 1_555 ?
B2 B4 B7 91.150(4) 1_555 1_555 ?
B2 B4 B10 123.163(6) 1_555 1_555 ?
B3 B4 B7 116.748(5) 1_555 1_555 ?
B3 B4 B10 148.513(7) 1_555 1_555 ?
B3 B7 B10 144.296(7) 1_555 1_555 ?
B3 B7 B13 175.466(6) 1_555 1_555 ?
B4 B7 B10 114.458(4) 1_555 1_555 ?
B4 B7 B13 149.313(5) 1_555 1_555 ?
B4 B10 B13 143.467(5) 1_555 1_555 ?
B4 B10 B16 178.518(6) 1_555 1_555 ?
B7 B10 B13 110.107(4) 1_555 1_555 ?
B7 B10 B16 146.115(6) 1_555 1_555 ?
B7 B13 B16 145.280(6) 1_555 1_555 ?
B7 B13 B19 177.204(6) 1_555 1_555 ?
B10 B13 B16 110.273(4) 1_555 1_555 ?
B10 B13 B19 146.375(5) 1_555 1_555 ?
B10 B16 B19 140.147(5) 1_555 1_555 ?
B10 B16 B22 175.643(5) 1_555 1_555 ?
B13 B16 B19 106.511(4) 1_555 1_555 ?
B13 B16 B22 143.132(6) 1_555 1_555 ?
B13 B19 B22 143.910(6) 1_555 1_555 ?
B13 B19 B25 178.390(5) 1_555 1_555 ?
B16 B19 B22 106.649(4) 1_555 1_555 ?
B16 B19 B25 141.724(5) 1_555 1_555 ?
B16 B22 B25 147.388(5) 1_555 1_555 ?
B16 B22 B28 178.538(5) 1_555 1_555 ?
B19 B22 B25 110.691(4) 1_555 1_555 ?
B19 B22 B28 143.076(6) 1_555 1_555 ?
B19 B25 B28 146.461(6) 1_555 1_555 ?
B19 B25 B31 176.745(5) 1_555 1_555 ?
B22 B25 B28 112.295(4) 1_555 1_555 ?
B22 B25 B31 148.769(5) 1_555 1_555 ?
B22 B28 B31 144.916(5) 1_555 1_555 ?
B22 B28 B34 179.470(5) 1_555 1_555 ?
B25 B28 B31 109.658(4) 1_555 1_555 ?
B25 B28 B34 144.225(6) 1_555 1_555 ?
B25 B31 B34 143.955(6) 1_555 1_555 ?
B25 B31 B37 177.988(5) 1_555 1_555 ?
B28 B31 B34 110.093(4) 1_555 1_555 ?
B28 B31 B37 145.217(5) 1_555 1_555 ?
B28 B34 B37 144.726(6) 1_555 1_555 ?
B28 B34 B40 178.868(5) 1_555 1_555 ?
B31 B34 B37 109.513(4) 1_555 1_555 ?
B31 B34 B40 144.722(6) 1_555 1_555 ?
B31 B37 B40 144.718(6) 1_555 1_555 ?
B31 B37 B43 179.972(5) 1_555 1_555 ?
B34 B37 B40 109.508(4) 1_555 1_555 ?
B34 B37 B43 144.732(6) 1_555 1_555 ?
B34 B40 B43 144.717(6) 1_555 1_555 ?
B34 B40 B46 179.982(5) 1_555 1_555 ?
B37 B40 B43 109.493(4) 1_555 1_555 ?
B37 B40 B46 144.718(6) 1_555 1_555 ?
B37 B43 B46 144.729(6) 1_555 1_555 ?
B40 B43 B46 109.506(4) 1_555 1_555 ?
_chemical_name_systematic        'Lead(II) hexadecanoate'
_exptl_crystal_colour            'Lead(II) palmitate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC10_polymorphA
_database_code_depnum_ccdc_archive 'CCDC 1473676'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) decanoate - polymorph A'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 O4 Pb1'
_chemical_formula_sum            'C20 H38 O4 Pb'
_chemical_formula_weight         549.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.910(5)
_cell_length_b                   7.327(5)
_cell_length_c                   30.806(5)
_cell_angle_alpha                88.565(5)
_cell_angle_beta                 85.855(5)
_cell_angle_gamma                89.391(5)
_cell_volume                     1105.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3734
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      66.61

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    14.994
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4321
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  'graded multi-layer optics'
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15264
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         66.61
_reflns_number_total             3733
_reflns_number_gt                3420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_cell_refinement       'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_data_reduction        'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0797P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00055(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3733
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.80486(4) 0.24776(3) 0.524346(7) 0.03904(16) Uani 1 1 d . . .
O1 O 0.8427(10) 0.2092(8) 0.60198(15) 0.0558(13) Uani 1 1 d . . .
O4 O 1.1722(12) 0.1036(7) 0.47153(17) 0.0570(14) Uani 1 1 d . . .
O3 O 0.8358(12) 0.5988(7) 0.53702(18) 0.0604(14) Uani 1 1 d . . .
O2 O 1.2225(9) 0.2719(8) 0.56265(15) 0.0557(13) Uani 1 1 d . . .
C14 C 0.5587(15) 0.7620(10) 0.6733(2) 0.0423(15) Uani 1 1 d . . .
H14A H 0.3838 0.7013 0.6738 0.051 Uiso 1 1 calc R . .
H14B H 0.5221 0.8923 0.6741 0.051 Uiso 1 1 calc R . .
C1 C 1.0915(13) 0.2481(9) 0.5995(2) 0.0383(14) Uani 1 1 d . . .
C009 C 0.478(2) 0.7224(18) 0.9222(3) 0.083(3) Uani 1 1 d . . .
H00A H 0.5713 0.6750 0.9465 0.124 Uiso 1 1 calc R . .
H00B H 0.2996 0.6700 0.9228 0.124 Uiso 1 1 calc R . .
H00C H 0.4618 0.8527 0.9240 0.124 Uiso 1 1 calc R . .
C17 C 0.6649(15) 0.6917(11) 0.7972(2) 0.0502(17) Uani 1 1 d . . .
H17A H 0.6840 0.5599 0.7965 0.060 Uiso 1 1 calc R . .
H17B H 0.8469 0.7422 0.7966 0.060 Uiso 1 1 calc R . .
C2 C 1.2299(14) 0.2756(11) 0.6405(2) 0.0483(17) Uani 1 1 d . . .
H2A H 1.2697 0.4044 0.6425 0.058 Uiso 1 1 calc R . .
H2B H 1.4028 0.2100 0.6385 0.058 Uiso 1 1 calc R . .
C8 C 1.1302(17) 0.2386(14) 0.8892(3) 0.059(2) Uani 1 1 d . . .
H8A H 1.3091 0.1815 0.8897 0.071 Uiso 1 1 calc R . .
H8B H 1.1563 0.3697 0.8885 0.071 Uiso 1 1 calc R . .
C5 C 1.0392(14) 0.1965(11) 0.7646(2) 0.0476(16) Uani 1 1 d . . .
H5A H 1.0214 0.0648 0.7641 0.057 Uiso 1 1 calc R . .
H5B H 0.8570 0.2492 0.7649 0.057 Uiso 1 1 calc R . .
C4 C 1.2015(15) 0.2605(11) 0.7233(2) 0.0481(17) Uani 1 1 d . . .
H4A H 1.3820 0.2051 0.7225 0.058 Uiso 1 1 calc R . .
H4B H 1.2236 0.3918 0.7241 0.058 Uiso 1 1 calc R . .
C015 C 0.6390(19) 0.6741(14) 0.8802(3) 0.068(2) Uani 1 1 d . . .
H01A H 0.6590 0.5424 0.8793 0.081 Uiso 1 1 calc R . .
H01B H 0.8205 0.7251 0.8804 0.081 Uiso 1 1 calc R . .
C15 C 0.6928(14) 0.7066(11) 0.7138(2) 0.0466(16) Uani 1 1 d . . .
H15A H 0.8710 0.7631 0.7128 0.056 Uiso 1 1 calc R . .
H15B H 0.7215 0.5754 0.7138 0.056 Uiso 1 1 calc R . .
C6 C 1.1673(15) 0.2471(11) 0.8065(2) 0.0486(17) Uani 1 1 d . . .
H6A H 1.3485 0.1930 0.8063 0.058 Uiso 1 1 calc R . .
H6B H 1.1875 0.3786 0.8067 0.058 Uiso 1 1 calc R . .
C16 C 0.5348(15) 0.7564(11) 0.7565(2) 0.0487(17) Uani 1 1 d . . .
H16A H 0.5143 0.8881 0.7572 0.058 Uiso 1 1 calc R . .
H16B H 0.3533 0.7050 0.7569 0.058 Uiso 1 1 calc R . .
C18 C 0.5120(16) 0.7414(12) 0.8392(3) 0.0531(18) Uani 1 1 d . . .
H18A H 0.3289 0.6927 0.8395 0.064 Uiso 1 1 calc R . .
H18B H 0.4955 0.8733 0.8400 0.064 Uiso 1 1 calc R . .
C11 C 0.7492(13) 0.7528(8) 0.5499(2) 0.0398(13) Uani 1 1 d . . .
C13 C 0.7141(14) 0.7223(10) 0.6307(2) 0.0471(16) Uani 1 1 d . . .
H13A H 0.7606 0.5934 0.6304 0.056 Uiso 1 1 calc R . .
H13B H 0.8836 0.7898 0.6290 0.056 Uiso 1 1 calc R . .
C022 C 1.093(3) 0.239(2) 0.9720(3) 0.105(4) Uani 1 1 d . . .
H02A H 0.9762 0.2000 0.9968 0.158 Uiso 1 1 calc R . .
H02B H 1.1132 0.3691 0.9722 0.158 Uiso 1 1 calc R . .
H02C H 1.2684 0.1811 0.9731 0.158 Uiso 1 1 calc R . .
C023 C 0.967(2) 0.1867(14) 0.9306(3) 0.076(2) Uani 1 1 d . . .
H02D H 0.9403 0.0556 0.9314 0.091 Uiso 1 1 calc R . .
H02E H 0.7878 0.2441 0.9302 0.091 Uiso 1 1 calc R . .
C7 C 1.0064(16) 0.1867(13) 0.8474(2) 0.0563(19) Uani 1 1 d . . .
H7A H 0.9883 0.0550 0.8473 0.068 Uiso 1 1 calc R . .
H7B H 0.8244 0.2394 0.8474 0.068 Uiso 1 1 calc R . .
C3 C 1.0693(14) 0.2143(11) 0.6818(2) 0.0470(16) Uani 1 1 d . . .
H3A H 1.0454 0.0832 0.6812 0.056 Uiso 1 1 calc R . .
H3B H 0.8894 0.2707 0.6825 0.056 Uiso 1 1 calc R . .
C12 C 0.5622(14) 0.7702(11) 0.5905(2) 0.0439(15) Uani 1 1 d . . .
H12A H 0.4083 0.6891 0.5892 0.053 Uiso 1 1 calc R . .
H12B H 0.4923 0.8943 0.5923 0.053 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.421(5) . ?
Pb1 O2 2.449(5) . ?
Pb1 O4 2.576(5) 2_756 ?
Pb1 O4 2.576(5) . ?
Pb1 O3 2.619(5) . ?
Pb1 O3 2.721(5) 2_766 ?
Pb1 C1 2.794(7) . ?
O1 C1 1.254(8) . ?
O4 C11 1.277(8) 2_766 ?
O4 Pb1 2.576(5) 2_756 ?
O3 C11 1.265(8) . ?
O3 Pb1 2.721(5) 2_766 ?
O2 C1 1.272(8) . ?
C14 C13 1.501(9) . ?
C14 C15 1.499(10) . ?
C1 C2 1.497(10) . ?
C009 C015 1.513(13) . ?
C17 C18 1.501(10) . ?
C17 C16 1.509(10) . ?
C2 C3 1.508(10) . ?
C8 C023 1.502(12) . ?
C8 C7 1.520(11) . ?
C5 C4 1.519(10) . ?
C5 C6 1.532(10) . ?
C4 C3 1.521(10) . ?
C015 C18 1.519(12) . ?
C15 C16 1.529(10) . ?
C6 C7 1.498(11) . ?
C11 O4 1.277(8) 2_766 ?
C11 C12 1.504(9) . ?
C13 C12 1.525(10) . ?
C022 C023 1.514(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O2 53.59(16) . . ?
O1 Pb1 O4 81.59(18) . 2_756 ?
O2 Pb1 O4 91.6(2) . 2_756 ?
O1 Pb1 O4 119.03(18) . . ?
O2 Pb1 O4 76.75(19) . . ?
O4 Pb1 O4 65.33(19) 2_756 . ?
O1 Pb1 O3 86.17(18) . . ?
O2 Pb1 O3 77.09(19) . . ?
O4 Pb1 O3 166.81(19) 2_756 . ?
O4 Pb1 O3 117.47(18) . . ?
O1 Pb1 O3 129.08(18) . 2_766 ?
O2 Pb1 O3 76.91(19) . 2_766 ?
O4 Pb1 O3 114.05(16) 2_756 2_766 ?
O4 Pb1 O3 48.76(17) . 2_766 ?
O3 Pb1 O3 70.39(18) . 2_766 ?
O1 Pb1 C1 26.62(17) . . ?
O2 Pb1 C1 27.06(17) . . ?
O4 Pb1 C1 87.69(19) 2_756 . ?
O4 Pb1 C1 99.35(19) . . ?
O3 Pb1 C1 79.15(19) . . ?
O3 Pb1 C1 102.95(19) 2_766 . ?
C1 O1 Pb1 93.5(4) . . ?
C11 O4 Pb1 145.7(4) 2_766 2_756 ?
C11 O4 Pb1 99.0(4) 2_766 . ?
Pb1 O4 Pb1 114.67(18) 2_756 . ?
C11 O3 Pb1 155.4(5) . . ?
C11 O3 Pb1 92.5(4) . 2_766 ?
Pb1 O3 Pb1 109.61(18) . 2_766 ?
C1 O2 Pb1 91.8(4) . . ?
C13 C14 C15 116.7(6) . . ?
O1 C1 O2 120.8(6) . . ?
O1 C1 C2 119.0(6) . . ?
O2 C1 C2 120.2(6) . . ?
O1 C1 Pb1 59.9(3) . . ?
O2 C1 Pb1 61.2(3) . . ?
C2 C1 Pb1 171.8(5) . . ?
C18 C17 C16 115.2(6) . . ?
C1 C2 C3 115.2(6) . . ?
C023 C8 C7 115.6(7) . . ?
C4 C5 C6 113.9(6) . . ?
C5 C4 C3 113.6(6) . . ?
C009 C015 C18 114.6(8) . . ?
C14 C15 C16 115.3(6) . . ?
C7 C6 C5 114.2(6) . . ?
C17 C16 C15 114.9(6) . . ?
C17 C18 C015 115.5(7) . . ?
O3 C11 O4 119.1(6) . 2_766 ?
O3 C11 C12 121.4(6) . . ?
O4 C11 C12 119.5(6) 2_766 . ?
C14 C13 C12 114.8(6) . . ?
C8 C023 C022 115.0(9) . . ?
C6 C7 C8 114.5(7) . . ?
C2 C3 C4 114.1(6) . . ?
C11 C12 C13 110.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.167
_chemical_name_systematic        
catena-poly[[(decanoato-O,O')lead(II)]-[mu]-decanoato-O,O':O:O']
_exptl_crystal_recrystallization_method 'Counterdiffusion in gel'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC10_PolymorphA
_database_code_depnum_ccdc_archive 'CCDC 1473684'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) decanoate, polymorph A'
_chemical_formula_moiety         '(C20 H38 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H38 O4 Pb'
_chemical_formula_weight         549.70
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-8.48100 4.23100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,-y,-z

_cell_length_a                   4.8865(4)
_cell_length_b                   7.2966(6)
_cell_length_c                   30.7267(14)
_cell_angle_alpha                88.630(11)
_cell_angle_beta                 85.856(10)
_cell_angle_gamma                89.552(16)
_cell_volume                     1092.36(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    4549
_cell_measurement_theta_min      0.015
_cell_measurement_theta_max      60.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    4.76
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=0.48
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.671

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.994100

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Beamline I711/MAX IV Laboratory'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector                 'area detector'
_diffrn_detector_type            'Pilatus 100K'
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9248
_pd_meas_2theta_range_min        0.01500
_pd_meas_2theta_range_max        73.99100
_pd_meas_2theta_range_inc        0.008000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        6.3646
_pd_proc_ls_prof_wR_factor       9.1302
_pd_proc_ls_prof_wR_expected     22.2045

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.6518
_pd_proc_ls_prof_cwR_factor      13.2652
_pd_proc_ls_prof_cwR_expected    32.2606

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            0.1691
_pd_proc_ls_prof_echi2           0.1643

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   0.405
_refine_ls_R_I_factor            5.9696
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.0197
_pd_proc_2theta_range_max        73.9957
_pd_proc_2theta_range_inc        0.008000
_pd_proc_wavelength              0.994100

_pd_block_diffractogram_id       PbC10_22

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.80487 0.24776 0.52435 0.03962 1.00000 Uani Pb
O1 0.84250 0.20920 0.60197 0.05587 1.00000 Uani O
O2 1.22250 0.27190 0.56265 0.05657 1.00000 Uani O
O3 0.83560 0.59870 0.53698 0.05956 1.00000 Uani O
O4 1.17240 0.10350 0.47157 0.05563 1.00000 Uani O
C1 1.09190 0.24820 0.59930 0.03839 1.00000 Uani C
C2 1.22990 0.27580 0.64050 0.04834 1.00000 Uani C
H2A 1.26950 0.40460 0.64260 0.05900 1.00000 Uiso H
H2B 1.40300 0.21040 0.63860 0.05900 1.00000 Uiso H
C3 1.06920 0.21440 0.68170 0.04763 1.00000 Uani C
H3A 1.04540 0.08320 0.68110 0.05700 1.00000 Uiso H
H3B 0.88930 0.27070 0.68240 0.05700 1.00000 Uiso H
C4 1.20150 0.26070 0.72330 0.04837 1.00000 Uani C
H4A 1.38200 0.20530 0.72250 0.05800 1.00000 Uiso H
H4B 1.22340 0.39190 0.72410 0.05800 1.00000 Uiso H
C5 1.03910 0.19650 0.76460 0.04802 1.00000 Uani C
H5A 1.02140 0.06480 0.76410 0.05800 1.00000 Uiso H
H5B 0.85690 0.24920 0.76490 0.05800 1.00000 Uiso H
C6 1.16730 0.24720 0.80650 0.04868 1.00000 Uani C
H6A 1.34860 0.19330 0.80630 0.05900 1.00000 Uiso H
H6B 1.18720 0.37880 0.80670 0.05900 1.00000 Uiso H
C7 1.00660 0.18660 0.84740 0.05662 1.00000 Uani C
H7A 0.98890 0.05490 0.84730 0.06800 1.00000 Uiso H
H7B 0.82440 0.23910 0.84740 0.06800 1.00000 Uiso H
C8 1.13020 0.23870 0.88920 0.05890 1.00000 Uani C
H8A 1.30920 0.18180 0.88970 0.07100 1.00000 Uiso H
H8B 1.15600 0.36990 0.88850 0.07100 1.00000 Uiso H
C9 0.96600 0.18670 0.93070 0.07632 1.00000 Uani C
H9D 0.94050 0.05560 0.93140 0.09200 1.00000 Uiso H
H9E 0.78750 0.24390 0.93020 0.09200 1.00000 Uiso H
C10 1.09200 0.23900 0.97190 0.10384 1.00000 Uani C
H10A 0.97580 0.20010 0.99670 0.15800 1.00000 Uiso H
H10B 1.11250 0.36940 0.97210 0.15800 1.00000 Uiso H
H10C 1.26800 0.18150 0.97300 0.15800 1.00000 Uiso H
C11 0.74920 0.75270 0.54990 0.04031 1.00000 Uani C
C12 0.56140 0.77030 0.59040 0.04429 1.00000 Uani C
H12A 0.40770 0.68900 0.58900 0.05400 1.00000 Uiso H
H12B 0.49120 0.89430 0.59220 0.05400 1.00000 Uiso H
C13 0.71410 0.72250 0.63080 0.04660 1.00000 Uani C
H13A 0.76100 0.59350 0.63040 0.05700 1.00000 Uiso H
H13B 0.88340 0.79010 0.62900 0.05700 1.00000 Uiso H
C14 0.55940 0.76180 0.67320 0.04172 1.00000 Uani C
H14A 0.38460 0.70100 0.67380 0.05100 1.00000 Uiso H
H14B 0.52270 0.89210 0.67410 0.05100 1.00000 Uiso H
C15 0.69290 0.70660 0.71390 0.04636 1.00000 Uani C
H15A 0.87100 0.76300 0.71290 0.05700 1.00000 Uiso H
H15B 0.72160 0.57540 0.71390 0.05700 1.00000 Uiso H
C16 0.53500 0.75640 0.75660 0.04867 1.00000 Uani C
H16A 0.51450 0.88810 0.75730 0.05900 1.00000 Uiso H
H16B 0.35350 0.70500 0.75690 0.05900 1.00000 Uiso H
C17 0.66510 0.69170 0.79720 0.04997 1.00000 Uani C
H17A 0.68430 0.55990 0.79650 0.06100 1.00000 Uiso H
H17B 0.84710 0.74220 0.79660 0.06100 1.00000 Uiso H
C18 0.51200 0.74140 0.83920 0.05291 1.00000 Uani C
H18A 0.32890 0.69280 0.83950 0.06400 1.00000 Uiso H
H18B 0.49560 0.87340 0.84000 0.06400 1.00000 Uiso H
C19 0.63900 0.67410 0.88030 0.06740 1.00000 Uani C
H19A 0.65890 0.54240 0.87940 0.08200 1.00000 Uiso H
H19B 0.82050 0.72500 0.88050 0.08200 1.00000 Uiso H
C20 0.47800 0.72260 0.92220 0.08265 1.00000 Uani C
H20A 0.57040 0.67530 0.94650 0.12400 1.00000 Uiso H
H20B 0.29910 0.67030 0.92270 0.12400 1.00000 Uiso H
H20C 0.46150 0.85290 0.92400 0.12400 1.00000 Uiso H


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.41489 1_555 ?
Pb1 O2 2.43786 1_555 ?
Pb1 O3 2.60618 1_555 ?
Pb1 O3 2.71003 2_766 ?
Pb1 O4 2.56799 1_555 ?
Pb1 O4 2.56501 2_756 ?
Pb1 C1 2.78174 1_555 ?
O1 Pb1 2.41489 1_555 ?
O1 O2 2.18623 1_555 ?
O1 C1 1.25011 1_555 ?
O1 C2 2.36370 1_555 ?
O1 C3 2.76181 1_555 ?
O2 Pb1 2.43786 1_555 ?
O2 O1 2.18623 1_555 ?
O2 C1 1.26250 1_555 ?
O2 C2 2.39581 1_555 ?
O3 Pb1 2.60618 1_555 ?
O3 Pb1 2.71003 2_766 ?
O3 O4 2.18290 2_766 ?
O3 C11 1.26023 1_555 ?
O3 C12 2.41069 1_555 ?
O4 Pb1 2.56799 1_555 ?
O4 Pb1 2.56501 2_756 ?
O4 O3 2.18290 2_766 ?
O4 O4 2.76781 2_756 ?
O4 C11 1.27263 2_766 ?
O4 C12 2.39639 2_766 ?
C1 Pb1 2.78174 1_555 ?
C1 O1 1.25011 1_555 ?
C1 O2 1.26250 1_555 ?
C1 C2 1.49518 1_555 ?
C1 C3 2.53250 1_555 ?
C2 O1 2.36370 1_555 ?
C2 O2 2.39581 1_555 ?
C2 C1 1.49518 1_555 ?
C2 C3 1.50156 1_555 ?
C2 C4 2.53772 1_555 ?
C3 O1 2.76181 1_555 ?
C3 C1 2.53250 1_555 ?
C3 C2 1.50156 1_555 ?
C3 C4 1.51968 1_555 ?
C3 C5 2.54114 1_555 ?
C4 C2 2.53772 1_555 ?
C4 C3 1.51968 1_555 ?
C4 C5 1.51375 1_555 ?
C4 C6 2.54943 1_555 ?
C5 C3 2.54114 1_555 ?
C5 C4 1.51375 1_555 ?
C5 C6 1.52636 1_555 ?
C5 C7 2.53698 1_555 ?
C6 C4 2.54943 1_555 ?
C6 C5 1.52636 1_555 ?
C6 C7 1.49257 1_555 ?
C6 C8 2.53376 1_555 ?
C7 C5 2.53698 1_555 ?
C7 C6 1.49257 1_555 ?
C7 C8 1.51590 1_555 ?
C7 C9 2.55289 1_555 ?
C8 C6 2.53376 1_555 ?
C8 C7 1.51590 1_555 ?
C8 C9 1.49919 1_555 ?
C8 C10 2.53451 1_555 ?
C9 C7 2.55289 1_555 ?
C9 C8 1.49919 1_555 ?
C9 C10 1.50556 1_555 ?
C10 C8 2.53451 1_555 ?
C10 C9 1.50556 1_555 ?
C11 O3 1.26023 1_555 ?
C11 O4 1.27263 2_766 ?
C11 C12 1.49933 1_555 ?
C11 C13 2.48393 1_555 ?
C12 O3 2.41069 1_555 ?
C12 O4 2.39639 2_766 ?
C12 C11 1.49933 1_555 ?
C12 C13 1.52593 1_555 ?
C12 C14 2.54276 1_555 ?
C13 C11 2.48393 1_555 ?
C13 C12 1.52593 1_555 ?
C13 C14 1.49102 1_555 ?
C13 C15 2.54790 1_555 ?
C14 C12 2.54276 1_555 ?
C14 C13 1.49102 1_555 ?
C14 C15 1.49714 1_555 ?
C14 C16 2.55613 1_555 ?
C15 C13 2.54790 1_555 ?
C15 C14 1.49714 1_555 ?
C15 C16 1.52345 1_555 ?
C15 C17 2.55307 1_555 ?
C16 C14 2.55613 1_555 ?
C16 C15 1.52345 1_555 ?
C16 C17 1.50501 1_555 ?
C16 C18 2.53217 1_555 ?
C17 C15 2.55307 1_555 ?
C17 C16 1.50501 1_555 ?
C17 C18 1.49507 1_555 ?
C17 C19 2.54756 1_555 ?
C18 C16 2.53217 1_555 ?
C18 C17 1.49507 1_555 ?
C18 C19 1.51656 1_555 ?
C18 C20 2.54420 1_555 ?
C19 C17 2.54756 1_555 ?
C19 C18 1.51656 1_555 ?
C19 C20 1.50756 1_555 ?
C20 C18 2.54420 1_555 ?
C20 C19 1.50756 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O2 53.55066 1_555 1_555 ?
O1 Pb1 O3 86.26063 1_555 1_555 ?
O1 Pb1 O3 129.18143 1_555 2_766 ?
O1 Pb1 O4 119.01710 1_555 1_555 ?
O1 Pb1 O4 81.54766 1_555 2_756 ?
O2 Pb1 O3 77.28021 1_555 1_555 ?
O2 Pb1 O3 77.05240 1_555 2_766 ?
O2 Pb1 O4 76.75938 1_555 1_555 ?
O2 Pb1 O4 91.48146 1_555 2_756 ?
O3 Pb1 O3 70.46511 1_555 2_766 ?
O3 Pb1 O4 117.56059 1_555 1_555 ?
O3 Pb1 O4 166.87064 1_555 2_756 ?
O3 Pb1 C1 79.30050 1_555 1_555 ?
O3 Pb1 O4 48.76879 2_766 1_555 ?
O3 Pb1 O4 113.99873 2_766 2_756 ?
O3 Pb1 C1 103.00890 2_766 1_555 ?
O4 Pb1 O4 65.26102 1_555 2_756 ?
O4 Pb1 C1 99.29990 1_555 1_555 ?
O4 Pb1 C1 87.60431 2_756 1_555 ?
Pb1 O1 O2 63.76209 1_555 1_555 ?
Pb1 O1 C1 93.26209 1_555 1_555 ?
Pb1 O1 C2 126.47375 1_555 1_555 ?
Pb1 O1 C3 159.39095 1_555 1_555 ?
O2 O1 C2 63.40563 1_555 1_555 ?
O2 O1 C3 95.92534 1_555 1_555 ?
C1 O1 C3 66.28808 1_555 1_555 ?
Pb1 O2 O1 62.68725 1_555 1_555 ?
Pb1 O2 C1 91.87097 1_555 1_555 ?
Pb1 O2 C2 123.94077 1_555 1_555 ?
O1 O2 C2 61.91050 1_555 1_555 ?
Pb1 O3 Pb1 109.53490 1_555 2_766 ?
Pb1 O3 O4 163.62497 1_555 2_766 ?
Pb1 O3 C11 155.47615 1_555 1_555 ?
Pb1 O3 C12 126.18152 1_555 1_555 ?
Pb1 O3 O4 62.21790 2_766 2_766 ?
Pb1 O3 C11 92.53922 2_766 1_555 ?
Pb1 O3 C12 124.07748 2_766 1_555 ?
O4 O3 C12 62.65893 2_766 1_555 ?
Pb1 O4 Pb1 114.73898 1_555 2_756 ?
Pb1 O4 O3 69.01331 1_555 2_766 ?
Pb1 O4 O4 57.31759 1_555 2_756 ?
Pb1 O4 C11 98.98608 1_555 2_766 ?
Pb1 O4 C12 131.40179 1_555 2_766 ?
Pb1 O4 O3 175.74292 2_756 2_766 ?
Pb1 O4 O4 57.42139 2_756 2_756 ?
Pb1 O4 C11 145.63161 2_756 2_766 ?
Pb1 O4 C12 112.61567 2_756 2_766 ?
O3 O4 O4 126.29037 2_766 2_756 ?
O3 O4 C12 63.32792 2_766 2_766 ?
O4 O4 C11 155.48636 2_756 2_766 ?
O4 O4 C12 165.92087 2_756 2_766 ?
Pb1 C1 O1 60.07946 1_555 1_555 ?
Pb1 C1 O2 61.15339 1_555 1_555 ?
Pb1 C1 C2 171.71355 1_555 1_555 ?
Pb1 C1 C3 146.82549 1_555 1_555 ?
O1 C1 O2 120.94035 1_555 1_555 ?
O1 C1 C2 118.58691 1_555 1_555 ?
O1 C1 C3 86.84275 1_555 1_555 ?
O2 C1 C2 120.39977 1_555 1_555 ?
O2 C1 C3 152.00557 1_555 1_555 ?
O1 C2 O2 54.68386 1_555 1_555 ?
O1 C2 C3 88.27095 1_555 1_555 ?
O1 C2 C4 120.63065 1_555 1_555 ?
O2 C2 C3 141.86491 1_555 1_555 ?
O2 C2 C4 174.88933 1_555 1_555 ?
C1 C2 C3 115.36160 1_555 1_555 ?
C1 C2 C4 148.18834 1_555 1_555 ?
O1 C3 C2 58.81094 1_555 1_555 ?
O1 C3 C4 167.73347 1_555 1_555 ?
O1 C3 C5 152.83101 1_555 1_555 ?
C1 C3 C4 146.26913 1_555 1_555 ?
C1 C3 C5 177.24551 1_555 1_555 ?
C2 C3 C4 114.27032 1_555 1_555 ?
C2 C3 C5 147.29559 1_555 1_555 ?
C2 C4 C5 146.43867 1_555 1_555 ?
C2 C4 C6 179.32277 1_555 1_555 ?
C3 C4 C5 113.79833 1_555 1_555 ?
C3 C4 C6 146.94110 1_555 1_555 ?
C3 C5 C6 147.13870 1_555 1_555 ?
C3 C5 C7 178.66060 1_555 1_555 ?
C4 C5 C6 113.98435 1_555 1_555 ?
C4 C5 C7 146.39041 1_555 1_555 ?
C4 C6 C7 147.20012 1_555 1_555 ?
C4 C6 C8 179.12018 1_555 1_555 ?
C5 C6 C7 114.35136 1_555 1_555 ?
C5 C6 C8 147.25699 1_555 1_555 ?
C5 C7 C8 147.97873 1_555 1_555 ?
C5 C7 C9 178.14438 1_555 1_555 ?
C6 C7 C8 114.74647 1_555 1_555 ?
C6 C7 C9 146.63890 1_555 1_555 ?
C6 C8 C9 147.99670 1_555 1_555 ?
C6 C8 C10 178.54358 1_555 1_555 ?
C7 C8 C9 115.70969 1_555 1_555 ?
C7 C8 C10 148.27530 1_555 1_555 ?
C7 C9 C10 147.36787 1_555 1_555 ?
C8 C9 C10 115.02334 1_555 1_555 ?
O3 C11 O4 119.04491 1_555 2_766 ?
O3 C11 C12 121.51302 1_555 1_555 ?
O3 C11 C13 104.70820 1_555 1_555 ?
O4 C11 C12 119.42952 2_766 1_555 ?
O4 C11 C13 124.62299 2_766 1_555 ?
O3 C12 O4 54.01315 1_555 2_766 ?
O3 C12 C13 99.44849 1_555 1_555 ?
O3 C12 C14 129.97710 1_555 1_555 ?
O4 C12 C13 116.91437 2_766 1_555 ?
O4 C12 C14 139.24284 2_766 1_555 ?
C11 C12 C13 110.37956 1_555 1_555 ?
C11 C12 C14 141.99083 1_555 1_555 ?
C11 C13 C14 148.68781 1_555 1_555 ?
C11 C13 C15 177.02231 1_555 1_555 ?
C12 C13 C14 114.87424 1_555 1_555 ?
C12 C13 C15 146.34036 1_555 1_555 ?
C12 C14 C15 149.87537 1_555 1_555 ?
C12 C14 C16 177.50284 1_555 1_555 ?
C13 C14 C15 117.00538 1_555 1_555 ?
C13 C14 C16 149.46028 1_555 1_555 ?
C13 C15 C16 146.98067 1_555 1_555 ?
C13 C15 C17 179.26245 1_555 1_555 ?
C14 C15 C16 115.60658 1_555 1_555 ?
C14 C15 C17 147.85667 1_555 1_555 ?
C14 C16 C17 146.73894 1_555 1_555 ?
C14 C16 C18 178.40259 1_555 1_555 ?
C15 C16 C17 114.92091 1_555 1_555 ?
C15 C16 C18 147.23059 1_555 1_555 ?
C15 C17 C18 147.89728 1_555 1_555 ?
C15 C17 C19 179.51866 1_555 1_555 ?
C16 C17 C18 115.13660 1_555 1_555 ?
C16 C17 C19 147.61827 1_555 1_555 ?
C16 C18 C19 148.08162 1_555 1_555 ?
C16 C18 C20 178.64954 1_555 1_555 ?
C17 C18 C19 115.53698 1_555 1_555 ?
C17 C18 C20 148.13863 1_555 1_555 ?
C17 C19 C20 146.51863 1_555 1_555 ?
C18 C19 C20 114.55540 1_555 1_555 ?
_chemical_name_systematic        
catena-poly[[(decanoato-O,O')lead(II)]-[mu]-decanoato-O,O':O:O']
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC13
_database_code_depnum_ccdc_archive 'CCDC 1473686'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) tridecanoate'
_chemical_formula_moiety         '(C26 H50 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H50 O4 Pb'
_chemical_formula_weight         633.86
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   75.2787(17)
_cell_length_b                   4.96255(12)
_cell_length_c                   7.2836(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.581(3)
_cell_angle_gamma                90.00000
_cell_volume                     2720.83(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    5145
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    11.68
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.547

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99443
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.2125
_pd_proc_ls_prof_wR_factor       12.7195
_pd_proc_ls_prof_wR_expected     2.1415

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       11.1657
_pd_proc_ls_prof_cwR_factor      15.4844
_pd_proc_ls_prof_cwR_expected    2.6070

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            35.2797
_pd_proc_ls_prof_echi2           35.2797

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   5.94
_refine_ls_R_I_factor            7.6664
_refine_ls_number_reflns         5145
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9489
_pd_proc_2theta_range_max        89.9349
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC13_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.24902 0.26650 0.97280 0.00260 1.00000 Uiso Pb
A1 0.23670 0.11900 0.63270 0.00633 1.00000 Uiso O
A2 0.22309 0.45672 0.69003 0.00633 1.00000 Uiso O
A3 0.22289 0.26613 0.64008 0.00633 1.00000 Uiso C
A4 0.20532 0.14214 0.59702 0.00633 1.00000 Uiso C
A5 0.20525 -0.03301 0.65649 0.00633 1.00000 Uiso H
A6 0.20387 0.11152 0.46627 0.00633 1.00000 Uiso H
A7 0.18861 0.30380 0.66521 0.00633 1.00000 Uiso C
A8 0.18952 0.33195 0.79710 0.00633 1.00000 Uiso H
A9 0.18821 0.47968 0.60633 0.00633 1.00000 Uiso H
A10 0.17212 0.15053 0.61986 0.00633 1.00000 Uiso C
A11 0.17223 0.10259 0.49041 0.00633 1.00000 Uiso H
A12 0.17196 -0.01512 0.69042 0.00633 1.00000 Uiso H
A13 0.15605 0.31179 0.66106 0.00633 1.00000 Uiso C
A14 0.15673 0.48105 0.59376 0.00633 1.00000 Uiso H
A15 0.15600 0.35318 0.79022 0.00633 1.00000 Uiso H
A16 0.13853 0.16949 0.60837 0.00633 1.00000 Uiso C
A17 0.13844 0.13937 0.47630 0.00633 1.00000 Uiso H
A18 0.13847 -0.00604 0.66678 0.00633 1.00000 Uiso H
A19 0.12212 0.31220 0.65817 0.00633 1.00000 Uiso C
A20 0.12233 0.48968 0.60101 0.00633 1.00000 Uiso H
A21 0.12207 0.33712 0.78922 0.00633 1.00000 Uiso H
A22 0.10490 0.16356 0.59651 0.00633 1.00000 Uiso C
A23 0.10536 0.12775 0.46557 0.00633 1.00000 Uiso H
A24 0.10425 -0.00842 0.65936 0.00633 1.00000 Uiso H
A25 0.08853 0.32343 0.63654 0.00633 1.00000 Uiso C
A26 0.08875 0.49128 0.56875 0.00633 1.00000 Uiso H
A27 0.08817 0.36590 0.76677 0.00633 1.00000 Uiso H
A28 0.07186 0.16562 0.57507 0.00633 1.00000 Uiso C
A29 0.07253 0.12995 0.44554 0.00633 1.00000 Uiso H
A30 0.07131 -0.00116 0.64087 0.00633 1.00000 Uiso H
A31 0.05476 0.33810 0.61277 0.00633 1.00000 Uiso C
A32 0.05424 0.38861 0.75826 0.00633 1.00000 Uiso H
A33 0.05499 0.51933 0.52820 0.00633 1.00000 Uiso H
A34 0.03815 0.17881 0.55130 0.00633 1.00000 Uiso C
A35 0.03922 0.12782 0.40627 0.00633 1.00000 Uiso H
A36 0.03691 -0.00194 0.63530 0.00633 1.00000 Uiso H
A37 0.02139 0.34821 0.58796 0.00633 1.00000 Uiso C
A38 0.02087 0.39934 0.73334 0.00633 1.00000 Uiso H
A39 0.02162 0.52909 0.50303 0.00633 1.00000 Uiso H
A40 0.00964 0.23514 0.54517 0.00633 1.00000 Uiso H
B1 0.26299 -0.31700 0.79060 0.00633 1.00000 Uiso O
B2 0.27564 0.04383 0.91392 0.00633 1.00000 Uiso O
B3 0.27643 -0.18206 0.83869 0.00633 1.00000 Uiso C
B4 0.29405 -0.31201 0.80152 0.00633 1.00000 Uiso C
B5 0.29612 -0.30741 0.66757 0.00633 1.00000 Uiso H
B6 0.29334 -0.50342 0.83869 0.00633 1.00000 Uiso H
B7 0.31005 -0.18407 0.89829 0.00633 1.00000 Uiso C
B8 0.30893 -0.20826 1.03263 0.00633 1.00000 Uiso H
B9 0.31019 0.01154 0.87242 0.00633 1.00000 Uiso H
B10 0.32767 -0.31002 0.83515 0.00633 1.00000 Uiso C
B11 0.32746 -0.50613 0.86092 0.00633 1.00000 Uiso H
B12 0.32871 -0.28704 0.70071 0.00633 1.00000 Uiso H
B13 0.34403 -0.18808 0.92828 0.00633 1.00000 Uiso C
B14 0.34335 -0.21786 1.06242 0.00633 1.00000 Uiso H
B15 0.34417 0.00893 0.90644 0.00633 1.00000 Uiso H
B16 0.36128 -0.31002 0.85688 0.00633 1.00000 Uiso C
B17 0.36107 -0.50703 0.87970 0.00633 1.00000 Uiso H
B18 0.36181 -0.28254 0.72254 0.00633 1.00000 Uiso H
B19 0.37793 -0.19308 0.94440 0.00633 1.00000 Uiso C
B20 0.37754 -0.22186 1.07884 0.00633 1.00000 Uiso H
B21 0.37814 0.00423 0.92247 0.00633 1.00000 Uiso H
B22 0.39503 -0.31602 0.87064 0.00633 1.00000 Uiso C
B23 0.39542 -0.28564 0.73621 0.00633 1.00000 Uiso H
B24 0.39475 -0.51313 0.89130 0.00633 1.00000 Uiso H
B25 0.41088 -0.18486 0.96801 0.00633 1.00000 Uiso C
B26 0.41044 0.03243 0.94655 0.00633 1.00000 Uiso H
B27 0.41058 -0.23408 1.11384 0.00633 1.00000 Uiso H
B28 0.42838 -0.30248 0.89453 0.00633 1.00000 Uiso C
B29 0.42845 -0.52022 0.91417 0.00633 1.00000 Uiso H
B30 0.42971 -0.25063 0.74985 0.00633 1.00000 Uiso H
B31 0.44415 -0.16970 0.99658 0.00633 1.00000 Uiso C
B32 0.44354 0.04807 0.97802 0.00633 1.00000 Uiso H
B33 0.44373 -0.22329 1.14164 0.00633 1.00000 Uiso H
B34 0.46172 -0.28583 0.92367 0.00633 1.00000 Uiso C
B35 0.46178 -0.50391 0.94153 0.00633 1.00000 Uiso H
B36 0.46316 -0.23143 0.77955 0.00633 1.00000 Uiso H
B37 0.47748 -0.15343 1.02596 0.00633 1.00000 Uiso C
B38 0.47687 0.06441 1.00783 0.00633 1.00000 Uiso H
B39 0.47706 -0.20764 1.17092 0.00633 1.00000 Uiso H
B40 0.48991 -0.23477 0.97389 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 A1 2.73598(8) 1_555 ?
Pb1 A1 2.42863(5) 4_555 ?
Pb1 B1 2.67721(6) 1_565 ?
Pb1 B1 2.54506(8) 4_555 ?
Pb1 B2 2.33197(5) 1_555 ?
A1 Pb1 2.73598(8) 1_555 ?
A1 Pb1 2.42863(5) 4_554 ?
A1 A2 2.01036(4) 1_555 ?
A1 A3 1.27196(2) 1_555 ?
A1 A4 2.37665(6) 1_555 ?
A2 A1 2.01036(4) 1_555 ?
A2 A3 1.01343(3) 1_555 ?
A2 A4 2.16035(4) 1_555 ?
A2 A7 2.70855(6) 1_555 ?
A3 A1 1.27196(2) 1_555 ?
A3 A2 1.01343(3) 1_555 ?
A3 A4 1.48928(3) 1_555 ?
A3 A7 2.59563(7) 1_555 ?
A4 A1 2.37665(6) 1_555 ?
A4 A2 2.16035(4) 1_555 ?
A4 A3 1.48928(3) 1_555 ?
A4 A7 1.57648(4) 1_555 ?
A4 A10 2.50681(6) 1_555 ?
A7 A2 2.70855(6) 1_555 ?
A7 A3 2.59563(7) 1_555 ?
A7 A4 1.57648(4) 1_555 ?
A7 A10 1.49005(3) 1_555 ?
A7 A13 2.45127(6) 1_555 ?
A10 A4 2.50681(6) 1_555 ?
A10 A7 1.49005(3) 1_555 ?
A10 A13 1.48367(3) 1_555 ?
A10 A16 2.53090(6) 1_555 ?
A13 A7 2.45127(6) 1_555 ?
A13 A10 1.48367(3) 1_555 ?
A13 A16 1.54115(3) 1_555 ?
A13 A19 2.55408(6) 1_555 ?
A16 A10 2.53090(6) 1_555 ?
A16 A13 1.54115(3) 1_555 ?
A16 A19 1.47249(3) 1_555 ?
A16 A22 2.53239(6) 1_555 ?
A19 A13 2.55408(6) 1_555 ?
A19 A16 1.47249(3) 1_555 ?
A19 A22 1.55383(4) 1_555 ?
A19 A25 2.53253(6) 1_555 ?
A22 A16 2.53239(6) 1_555 ?
A22 A19 1.55383(4) 1_555 ?
A22 A25 1.49677(3) 1_555 ?
A22 A28 2.49054(6) 1_555 ?
A25 A19 2.53253(6) 1_555 ?
A25 A22 1.49677(3) 1_555 ?
A25 A28 1.54179(3) 1_555 ?
A25 A31 2.54734(6) 1_555 ?
A28 A22 2.49054(6) 1_555 ?
A28 A25 1.54179(3) 1_555 ?
A28 A31 1.57234(3) 1_555 ?
A28 A34 2.54263(6) 1_555 ?
A31 A25 2.54734(6) 1_555 ?
A31 A28 1.57234(3) 1_555 ?
A31 A34 1.54189(3) 1_555 ?
A31 A37 2.51721(6) 1_555 ?
A34 A28 2.54263(6) 1_555 ?
A34 A31 1.54189(3) 1_555 ?
A34 A37 1.54164(3) 1_555 ?
A37 A31 2.51721(6) 1_555 ?
A37 A34 1.54164(3) 1_555 ?
B1 Pb1 2.67721(6) 1_545 ?
B1 Pb1 2.54506(8) 4_554 ?
B1 B2 2.21419(5) 1_555 ?
B1 B3 1.25998(3) 1_555 ?
B1 B4 2.33883(6) 1_555 ?
B2 Pb1 2.33197(5) 1_555 ?
B2 B1 2.21419(5) 1_555 ?
B2 B3 1.24942(3) 1_555 ?
B2 B4 2.39420(5) 1_555 ?
B2 B7 2.82982(6) 1_555 ?
B3 B1 1.25998(3) 1_555 ?
B3 B2 1.24942(3) 1_555 ?
B3 B4 1.50193(3) 1_555 ?
B3 B7 2.56350(7) 1_555 ?
B4 B1 2.33883(6) 1_555 ?
B4 B2 2.39420(5) 1_555 ?
B4 B3 1.50193(3) 1_555 ?
B4 B7 1.52755(4) 1_555 ?
B4 B10 2.54024(6) 1_555 ?
B7 B2 2.82982(6) 1_555 ?
B7 B3 2.56350(7) 1_555 ?
B7 B4 1.52755(4) 1_555 ?
B7 B10 1.54075(4) 1_555 ?
B7 B13 2.56515(7) 1_555 ?
B10 B4 2.54024(6) 1_555 ?
B10 B7 1.54075(4) 1_555 ?
B10 B13 1.52515(4) 1_555 ?
B10 B16 2.53345(6) 1_555 ?
B13 B7 2.56515(7) 1_555 ?
B13 B10 1.52515(4) 1_555 ?
B13 B16 1.52859(4) 1_555 ?
B13 B19 2.55357(6) 1_555 ?
B16 B10 2.53345(6) 1_555 ?
B16 B13 1.52859(4) 1_555 ?
B16 B19 1.51589(4) 1_555 ?
B16 B22 2.54179(6) 1_555 ?
B19 B13 2.55357(6) 1_555 ?
B19 B16 1.51589(4) 1_555 ?
B19 B22 1.52706(4) 1_555 ?
B19 B25 2.48498(6) 1_555 ?
B22 B16 2.54179(6) 1_555 ?
B22 B19 1.52706(4) 1_555 ?
B22 B25 1.52745(4) 1_555 ?
B22 B28 2.51570(6) 1_555 ?
B25 B19 2.48498(6) 1_555 ?
B25 B22 1.52745(4) 1_555 ?
B25 B28 1.54172(4) 1_555 ?
B25 B31 2.51217(6) 1_555 ?
B28 B22 2.51570(6) 1_555 ?
B28 B25 1.54172(4) 1_555 ?
B28 B31 1.54210(4) 1_555 ?
B28 B34 2.51796(6) 1_555 ?
B31 B25 2.51217(6) 1_555 ?
B31 B28 1.54210(4) 1_555 ?
B31 B34 1.54200(4) 1_555 ?
B31 B37 2.51728(6) 1_555 ?
B34 B28 2.51796(6) 1_555 ?
B34 B31 1.54200(4) 1_555 ?
B34 B37 1.54155(4) 1_555 ?
B37 B31 2.51728(6) 1_555 ?
B37 B34 1.54155(4) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pb1 A1 95.500(4) 1_555 4_555 ?
A1 Pb1 B1 83.627(3) 1_555 1_565 ?
A1 Pb1 B1 169.404(7) 1_555 4_555 ?
A1 Pb1 B2 89.470(4) 1_555 1_555 ?
A1 Pb1 B1 178.562(5) 4_555 1_565 ?
A1 Pb1 B1 78.328(3) 4_555 4_555 ?
A1 Pb1 B2 92.750(4) 4_555 1_555 ?
B1 Pb1 B1 102.359(4) 1_565 4_555 ?
B1 Pb1 B2 86.105(3) 1_565 1_555 ?
B1 Pb1 B2 82.299(3) 4_555 1_555 ?
Pb1 A1 Pb1 121.154(4) 1_555 4_554 ?
Pb1 A1 A2 75.977(3) 1_555 1_555 ?
Pb1 A1 A3 94.465(5) 1_555 1_555 ?
Pb1 A1 A4 114.425(6) 1_555 1_555 ?
Pb1 A1 A2 162.590(5) 4_554 1_555 ?
Pb1 A1 A3 142.063(5) 4_554 1_555 ?
Pb1 A1 A4 111.691(4) 4_554 1_555 ?
A2 A1 A4 58.289(2) 1_555 1_555 ?
A1 A2 A4 69.372(3) 1_555 1_555 ?
A1 A2 A7 104.041(4) 1_555 1_555 ?
A3 A2 A7 72.772(4) 1_555 1_555 ?
A1 A3 A2 122.801(4) 1_555 1_555 ?
A1 A3 A4 118.584(5) 1_555 1_555 ?
A1 A3 A7 149.082(6) 1_555 1_555 ?
A2 A3 A4 118.107(4) 1_555 1_555 ?
A2 A3 A7 85.333(4) 1_555 1_555 ?
A1 A4 A2 52.340(2) 1_555 1_555 ?
A1 A4 A7 141.768(5) 1_555 1_555 ?
A1 A4 A10 169.753(6) 1_555 1_555 ?
A2 A4 A7 91.547(3) 1_555 1_555 ?
A2 A4 A10 125.575(5) 1_555 1_555 ?
A3 A4 A7 115.670(5) 1_555 1_555 ?
A3 A4 A10 149.663(6) 1_555 1_555 ?
A2 A7 A4 52.874(2) 1_555 1_555 ?
A2 A7 A10 162.449(6) 1_555 1_555 ?
A2 A7 A13 162.500(6) 1_555 1_555 ?
A3 A7 A10 140.734(6) 1_555 1_555 ?
A3 A7 A13 174.266(6) 1_555 1_555 ?
A4 A7 A10 109.634(4) 1_555 1_555 ?
A4 A7 A13 143.639(6) 1_555 1_555 ?
A4 A10 A13 146.917(6) 1_555 1_555 ?
A4 A10 A16 174.180(6) 1_555 1_555 ?
A7 A10 A13 111.037(4) 1_555 1_555 ?
A7 A10 A16 144.901(6) 1_555 1_555 ?
A7 A13 A16 148.074(6) 1_555 1_555 ?
A7 A13 A19 179.088(6) 1_555 1_555 ?
A10 A13 A16 113.575(4) 1_555 1_555 ?
A10 A13 A19 144.701(6) 1_555 1_555 ?
A10 A16 A19 148.225(6) 1_555 1_555 ?
A10 A16 A22 177.202(6) 1_555 1_555 ?
A13 A16 A19 115.864(5) 1_555 1_555 ?
A13 A16 A22 150.056(6) 1_555 1_555 ?
A13 A19 A22 146.440(6) 1_555 1_555 ?
A13 A19 A25 176.675(6) 1_555 1_555 ?
A16 A19 A22 113.578(4) 1_555 1_555 ?
A16 A19 A25 146.601(6) 1_555 1_555 ?
A16 A22 A25 144.287(6) 1_555 1_555 ?
A16 A22 A28 178.128(6) 1_555 1_555 ?
A19 A22 A25 112.220(4) 1_555 1_555 ?
A19 A22 A28 147.764(6) 1_555 1_555 ?
A19 A25 A28 144.695(6) 1_555 1_555 ?
A19 A25 A31 179.497(6) 1_555 1_555 ?
A22 A25 A28 110.090(4) 1_555 1_555 ?
A22 A25 A31 145.584(6) 1_555 1_555 ?
A22 A28 A31 144.108(6) 1_555 1_555 ?
A22 A28 A34 178.722(6) 1_555 1_555 ?
A25 A28 A31 109.765(4) 1_555 1_555 ?
A25 A28 A34 144.639(6) 1_555 1_555 ?
A25 A31 A34 144.182(6) 1_555 1_555 ?
A25 A31 A37 179.456(6) 1_555 1_555 ?
A28 A31 A34 109.459(4) 1_555 1_555 ?
A28 A31 A37 144.736(6) 1_555 1_555 ?
A28 A34 A37 145.107(6) 1_555 1_555 ?
A31 A34 A37 109.441(4) 1_555 1_555 ?
Pb1 B1 Pb1 111.474(4) 1_545 4_554 ?
Pb1 B1 B2 126.353(5) 1_545 1_555 ?
Pb1 B1 B3 126.219(5) 1_545 1_555 ?
Pb1 B1 B4 112.886(4) 1_545 1_555 ?
Pb1 B1 B2 117.475(5) 4_554 1_555 ?
Pb1 B1 B3 121.583(7) 4_554 1_555 ?
Pb1 B1 B4 115.697(6) 4_554 1_555 ?
B2 B1 B4 63.381(2) 1_555 1_555 ?
Pb1 B2 B1 95.219(3) 1_555 1_555 ?
Pb1 B2 B3 123.409(4) 1_555 1_555 ?
Pb1 B2 B4 156.044(5) 1_555 1_555 ?
Pb1 B2 B7 170.210(5) 1_555 1_555 ?
B1 B2 B4 60.848(2) 1_555 1_555 ?
B1 B2 B7 92.898(4) 1_555 1_555 ?
B3 B2 B7 64.920(3) 1_555 1_555 ?
B1 B3 B2 123.855(4) 1_555 1_555 ?
B1 B3 B4 115.456(5) 1_555 1_555 ?
B1 B3 B7 146.471(6) 1_555 1_555 ?
B2 B3 B4 120.686(4) 1_555 1_555 ?
B2 B3 B7 88.884(4) 1_555 1_555 ?
B1 B4 B2 55.771(2) 1_555 1_555 ?
B1 B4 B7 143.457(6) 1_555 1_555 ?
B1 B4 B10 176.396(6) 1_555 1_555 ?
B2 B4 B7 89.548(3) 1_555 1_555 ?
B2 B4 B10 122.940(4) 1_555 1_555 ?
B3 B4 B7 115.596(5) 1_555 1_555 ?
B3 B4 B10 149.517(6) 1_555 1_555 ?
B2 B7 B4 57.783(2) 1_555 1_555 ?
B2 B7 B10 164.860(6) 1_555 1_555 ?
B2 B7 B13 155.797(6) 1_555 1_555 ?
B3 B7 B10 143.367(6) 1_555 1_555 ?
B3 B7 B13 175.131(6) 1_555 1_555 ?
B4 B7 B10 111.767(4) 1_555 1_555 ?
B4 B7 B13 144.786(6) 1_555 1_555 ?
B4 B10 B13 147.529(6) 1_555 1_555 ?
B4 B10 B16 178.035(6) 1_555 1_555 ?
B7 B10 B13 113.579(5) 1_555 1_555 ?
B7 B10 B16 147.520(6) 1_555 1_555 ?
B7 B13 B16 145.481(6) 1_555 1_555 ?
B7 B13 B19 177.748(6) 1_555 1_555 ?
B10 B13 B16 112.120(4) 1_555 1_555 ?
B10 B13 B19 144.954(6) 1_555 1_555 ?
B10 B16 B19 147.912(6) 1_555 1_555 ?
B10 B16 B22 178.517(6) 1_555 1_555 ?
B13 B16 B19 114.018(5) 1_555 1_555 ?
B13 B16 B22 147.508(6) 1_555 1_555 ?
B13 B19 B22 146.440(6) 1_555 1_555 ?
B13 B19 B25 177.996(6) 1_555 1_555 ?
B16 B19 B22 113.295(5) 1_555 1_555 ?
B16 B19 B25 148.856(6) 1_555 1_555 ?
B16 B22 B25 142.101(6) 1_555 1_555 ?
B16 B22 B28 177.214(6) 1_555 1_555 ?
B19 B22 B25 108.887(4) 1_555 1_555 ?
B19 B22 B28 144.018(6) 1_555 1_555 ?
B19 B25 B28 145.649(6) 1_555 1_555 ?
B19 B25 B31 178.896(6) 1_555 1_555 ?
B22 B25 B28 110.102(4) 1_555 1_555 ?
B22 B25 B31 145.552(6) 1_555 1_555 ?
B22 B28 B31 143.860(6) 1_555 1_555 ?
B22 B28 B34 179.061(6) 1_555 1_555 ?
B25 B28 B31 109.101(4) 1_555 1_555 ?
B25 B28 B34 144.371(6) 1_555 1_555 ?
B25 B31 B34 144.902(6) 1_555 1_555 ?
B25 B31 B37 179.819(6) 1_555 1_555 ?
B28 B31 B34 109.458(4) 1_555 1_555 ?
B28 B31 B37 144.731(6) 1_555 1_555 ?
B28 B34 B37 144.715(6) 1_555 1_555 ?
B31 B34 B37 109.443(4) 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC9_polymorphA
_database_code_depnum_ccdc_archive 'CCDC 1473795'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) nonanoate, polymorph A'
_chemical_formula_moiety         '(C18 H34 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H34 O4 Pb'
_chemical_formula_weight         521.65
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81800 8.50500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,-y,-z

_cell_length_a                   4.89365
_cell_length_b                   7.32459
_cell_length_c                   28.2414(12)
_cell_angle_alpha                91.64034
_cell_angle_beta                 94.75932
_cell_angle_gamma                90.71046
_cell_volume                     1008.27(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    3543
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    15.62
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.718

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        10532
_pd_meas_2theta_range_min        2.00418
_pd_meas_2theta_range_max        90.00122
_pd_meas_2theta_range_inc        0.008356

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.2668
_pd_proc_ls_prof_wR_factor       11.6274
_pd_proc_ls_prof_wR_expected     2.6822

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.7420
_pd_proc_ls_prof_cwR_factor      14.0325
_pd_proc_ls_prof_cwR_expected    3.2370

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            18.7921
_pd_proc_ls_prof_echi2           18.7317

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   4.33
_refine_ls_R_I_factor            8.9452
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.9501
_pd_proc_2theta_range_max        89.9471
_pd_proc_2theta_range_inc        0.008356
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC9_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.80185 0.24652 0.47339 0.03499 1.00000 Uani Pb
O1 1.21900 0.21870 0.43090 0.05202 1.00000 Uani O
O2 0.83300 0.26900 0.38890 0.05296 1.00000 Uani O
O3 0.83700 -0.10890 0.45930 0.05596 1.00000 Uani O
O4 1.17530 0.40420 0.53140 0.04964 1.00000 Uani O
C1 1.07530 0.22920 0.39140 0.03497 1.00000 Uani C
C2 1.21400 0.19300 0.34650 0.04690 1.00000 Uani C
H2A 1.25570 0.06400 0.34450 0.05700 1.00000 Uiso H
H2B 1.38760 0.25990 0.34900 0.05700 1.00000 Uiso H
C3 1.05300 0.24400 0.30050 0.04230 1.00000 Uani C
H3A 0.87170 0.18820 0.29970 0.05200 1.00000 Uiso H
H3B 1.02990 0.37540 0.30100 0.05200 1.00000 Uiso H
C4 1.17800 0.18900 0.25590 0.05063 1.00000 Uani C
H4A 1.20340 0.05780 0.25550 0.06100 1.00000 Uiso H
H4B 1.35830 0.24630 0.25640 0.06100 1.00000 Uiso H
C5 1.01400 0.23830 0.21080 0.05063 1.00000 Uani C
H5A 0.99230 0.36980 0.21090 0.06100 1.00000 Uiso H
H5B 0.83240 0.18330 0.21070 0.06100 1.00000 Uiso H
C6 1.13900 0.17800 0.16530 0.05129 1.00000 Uani C
H6A 1.32350 0.22930 0.16580 0.06200 1.00000 Uiso H
H6B 1.15350 0.04610 0.16440 0.06200 1.00000 Uiso H
C7 0.97300 0.23700 0.12080 0.05929 1.00000 Uani C
H7A 0.95500 0.36890 0.12230 0.07200 1.00000 Uiso H
H7B 0.79080 0.18350 0.12000 0.07200 1.00000 Uiso H
C8 1.09800 0.18300 0.07500 0.07329 1.00000 Uani C
H8A 1.11840 0.05170 0.07380 0.08900 1.00000 Uiso H
H8B 1.27990 0.23800 0.07570 0.08900 1.00000 Uiso H
C9 0.93000 0.24100 0.02980 0.10163 1.00000 Uani C
H9A 1.01880 0.19990 0.00250 0.15300 1.00000 Uiso H
H9B 0.91580 0.37130 0.02990 0.15300 1.00000 Uiso H
H9C 0.74950 0.18660 0.02870 0.15300 1.00000 Uiso H
C10 1.25360 0.26550 0.55360 0.03563 1.00000 Uani C
C11 1.44800 0.29140 0.59860 0.04102 1.00000 Uani C
H11A 1.60100 0.20900 0.59710 0.05100 1.00000 Uiso H
H11B 1.52070 0.41550 0.60060 0.05100 1.00000 Uiso H
C12 1.30000 0.25410 0.64220 0.04857 1.00000 Uani C
H12A 1.13040 0.32170 0.64060 0.05900 1.00000 Uiso H
H12B 1.25270 0.12510 0.64230 0.05900 1.00000 Uiso H
C13 1.46600 0.30580 0.68820 0.04531 1.00000 Uani C
H13A 1.50240 0.43640 0.68890 0.05500 1.00000 Uiso H
H13B 1.64070 0.24480 0.68870 0.05500 1.00000 Uiso H
C14 1.32700 0.25760 0.73320 0.04756 1.00000 Uani C
H14A 1.14880 0.31400 0.73210 0.05800 1.00000 Uiso H
H14B 1.29870 0.12630 0.73330 0.05800 1.00000 Uiso H
C15 1.49200 0.31900 0.77950 0.05230 1.00000 Uani C
H15A 1.67200 0.26490 0.78020 0.06300 1.00000 Uiso H
H15B 1.51610 0.45020 0.77970 0.06300 1.00000 Uiso H
C16 1.36200 0.26770 0.82420 0.05197 1.00000 Uani C
H16A 1.33510 0.13620 0.82390 0.06300 1.00000 Uiso H
H16B 1.18260 0.32280 0.82390 0.06300 1.00000 Uiso H
C17 1.52700 0.32600 0.87000 0.06190 1.00000 Uani C
H17A 1.70720 0.27190 0.87010 0.07600 1.00000 Uiso H
H17B 1.55280 0.45760 0.87040 0.07600 1.00000 Uiso H
C18 1.40200 0.27500 0.91480 0.08263 1.00000 Uani C
H18A 1.51930 0.31780 0.94190 0.12500 1.00000 Uiso H
H18B 1.38220 0.14450 0.91560 0.12500 1.00000 Uiso H
H18C 1.22550 0.32990 0.91560 0.12500 1.00000 Uiso H


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.45998 1_555 ?
Pb1 O2 2.41373 1_555 ?
Pb1 O3 2.63216 1_555 ?
Pb1 O3 2.71100 2_756 ?
Pb1 O4 2.58848 1_555 ?
Pb1 O4 2.56731 2_766 ?
Pb1 C1 2.76946 1_555 ?
O1 Pb1 2.45998 1_555 ?
O1 O2 2.18661 1_555 ?
O1 C1 1.27316 1_555 ?
O1 C2 2.38369 1_555 ?
O2 Pb1 2.41373 1_555 ?
O2 O1 2.18661 1_555 ?
O2 C1 1.22139 1_555 ?
O2 C2 2.36179 1_555 ?
O2 C3 2.80179 1_555 ?
O3 Pb1 2.63216 1_555 ?
O3 Pb1 2.71100 2_756 ?
O3 O4 2.18698 2_756 ?
O3 C10 1.25763 2_756 ?
O3 C11 2.41992 2_756 ?
O4 Pb1 2.58848 1_555 ?
O4 Pb1 2.56731 2_766 ?
O4 O3 2.18698 2_756 ?
O4 O4 2.78495 2_766 ?
O4 C10 1.25628 1_555 ?
O4 C11 2.40043 1_555 ?
C1 Pb1 2.76946 1_555 ?
C1 O1 1.27316 1_555 ?
C1 O2 1.22139 1_555 ?
C1 C2 1.50564 1_555 ?
C1 C3 2.56585 1_555 ?
C2 O1 2.38369 1_555 ?
C2 O2 2.36179 1_555 ?
C2 C1 1.50564 1_555 ?
C2 C3 1.52092 1_555 ?
C2 C4 2.54940 1_555 ?
C3 O2 2.80179 1_555 ?
C3 C1 2.56585 1_555 ?
C3 C2 1.52092 1_555 ?
C3 C4 1.49261 1_555 ?
C3 C5 2.52370 1_555 ?
C4 C2 2.54940 1_555 ?
C4 C3 1.49261 1_555 ?
C4 C5 1.50355 1_555 ?
C4 C6 2.54882 1_555 ?
C5 C3 2.52370 1_555 ?
C5 C4 1.50355 1_555 ?
C5 C6 1.52482 1_555 ?
C5 C7 2.53271 1_555 ?
C6 C4 2.54882 1_555 ?
C6 C5 1.52482 1_555 ?
C6 C7 1.51540 1_555 ?
C6 C8 2.54278 1_555 ?
C7 C5 2.53271 1_555 ?
C7 C6 1.51540 1_555 ?
C7 C8 1.52041 1_555 ?
C7 C9 2.56214 1_555 ?
C8 C6 2.54278 1_555 ?
C8 C7 1.52041 1_555 ?
C8 C9 1.53343 1_555 ?
C9 C7 2.56214 1_555 ?
C9 C8 1.53343 1_555 ?
C10 O3 1.25763 2_756 ?
C10 O4 1.25628 1_555 ?
C10 C11 1.52879 1_555 ?
C10 C12 2.49752 1_555 ?
C11 O3 2.41992 2_756 ?
C11 O4 2.40043 1_555 ?
C11 C10 1.52879 1_555 ?
C11 C12 1.50920 1_555 ?
C11 C13 2.52378 1_555 ?
C12 C10 2.49752 1_555 ?
C12 C11 1.50920 1_555 ?
C12 C13 1.50999 1_555 ?
C12 C14 2.56176 1_555 ?
C13 C11 2.52378 1_555 ?
C13 C12 1.50999 1_555 ?
C13 C14 1.53805 1_555 ?
C13 C15 2.56999 1_555 ?
C14 C12 2.56176 1_555 ?
C14 C13 1.53805 1_555 ?
C14 C15 1.53171 1_555 ?
C14 C16 2.56033 1_555 ?
C15 C13 2.56999 1_555 ?
C15 C14 1.53171 1_555 ?
C15 C16 1.51460 1_555 ?
C15 C17 2.54636 1_555 ?
C16 C14 2.56033 1_555 ?
C16 C15 1.51460 1_555 ?
C16 C17 1.51456 1_555 ?
C16 C18 2.54887 1_555 ?
C17 C15 2.54636 1_555 ?
C17 C16 1.51456 1_555 ?
C17 C18 1.50476 1_555 ?
C18 C16 2.54887 1_555 ?
C18 C17 1.50476 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O2 53.30445 1_555 1_555 ?
O1 Pb1 O3 77.34806 1_555 1_555 ?
O1 Pb1 O3 77.94693 1_555 2_756 ?
O1 Pb1 O4 76.75846 1_555 1_555 ?
O1 Pb1 O4 90.67192 1_555 2_766 ?
O2 Pb1 O3 86.25681 1_555 1_555 ?
O2 Pb1 O3 129.77063 1_555 2_756 ?
O2 Pb1 O4 119.05235 1_555 1_555 ?
O2 Pb1 O4 81.13255 1_555 2_766 ?
O3 Pb1 O3 70.41172 1_555 2_756 ?
O3 Pb1 O4 117.21080 1_555 1_555 ?
O3 Pb1 O4 166.26047 1_555 2_766 ?
O3 Pb1 C1 78.69886 1_555 1_555 ?
O3 Pb1 O4 48.67872 2_756 1_555 ?
O3 Pb1 O4 114.02747 2_756 2_766 ?
O3 Pb1 C1 104.03386 2_756 1_555 ?
O4 Pb1 O4 65.38746 1_555 2_766 ?
O4 Pb1 C1 100.11505 1_555 1_555 ?
O4 Pb1 C1 87.56876 2_766 1_555 ?
Pb1 O1 O2 62.26460 1_555 1_555 ?
Pb1 O1 C1 89.97697 1_555 1_555 ?
Pb1 O1 C2 123.47391 1_555 1_555 ?
O2 O1 C2 62.05464 1_555 1_555 ?
Pb1 O2 O1 64.43095 1_555 1_555 ?
Pb1 O2 C1 93.42282 1_555 1_555 ?
Pb1 O2 C2 126.59966 1_555 1_555 ?
Pb1 O2 C3 159.46622 1_555 1_555 ?
O1 O2 C2 63.07305 1_555 1_555 ?
O1 O2 C3 95.48611 1_555 1_555 ?
C1 O2 C3 66.23408 1_555 1_555 ?
Pb1 O3 Pb1 109.58826 1_555 2_756 ?
Pb1 O3 O4 163.09792 1_555 2_756 ?
Pb1 O3 C10 154.71944 1_555 2_756 ?
Pb1 O3 C11 125.38828 1_555 2_756 ?
Pb1 O3 O4 62.73500 2_756 2_756 ?
Pb1 O3 C10 92.10192 2_756 2_756 ?
Pb1 O3 C11 124.63561 2_756 2_756 ?
O4 O3 C11 62.56481 2_756 2_756 ?
Pb1 O4 Pb1 114.61254 1_555 2_766 ?
Pb1 O4 O3 68.58630 1_555 2_756 ?
Pb1 O4 O4 56.93972 1_555 2_766 ?
Pb1 O4 C10 97.97857 1_555 1_555 ?
Pb1 O4 C11 131.29170 1_555 1_555 ?
Pb1 O4 O3 176.09415 2_766 2_756 ?
Pb1 O4 O4 57.67283 2_766 2_766 ?
Pb1 O4 C10 146.94125 2_766 1_555 ?
Pb1 O4 C11 112.99278 2_766 1_555 ?
O3 O4 O4 125.47639 2_756 2_766 ?
O3 O4 C11 63.47480 2_756 1_555 ?
O4 O4 C10 154.37251 2_766 1_555 ?
O4 O4 C11 166.76237 2_766 1_555 ?
Pb1 C1 O1 62.65450 1_555 1_555 ?
Pb1 C1 O2 60.45844 1_555 1_555 ?
Pb1 C1 C2 172.33292 1_555 1_555 ?
Pb1 C1 C3 148.27698 1_555 1_555 ?
O1 C1 O2 122.44636 1_555 1_555 ?
O1 C1 C2 117.90202 1_555 1_555 ?
O1 C1 C3 148.96446 1_555 1_555 ?
O2 C1 C2 119.64713 1_555 1_555 ?
O2 C1 C3 87.93929 1_555 1_555 ?
O1 C2 O2 54.87231 1_555 1_555 ?
O1 C2 C3 143.22119 1_555 1_555 ?
O1 C2 C4 174.84012 1_555 1_555 ?
O2 C2 C3 89.67102 1_555 1_555 ?
O2 C2 C4 120.85069 1_555 1_555 ?
C1 C2 C3 115.94075 1_555 1_555 ?
C1 C2 C4 147.50200 1_555 1_555 ?
O2 C3 C2 57.45244 1_555 1_555 ?
O2 C3 C4 167.79590 1_555 1_555 ?
O2 C3 C5 152.94556 1_555 1_555 ?
C1 C3 C4 147.08012 1_555 1_555 ?
C1 C3 C5 176.16191 1_555 1_555 ?
C2 C3 C4 115.55196 1_555 1_555 ?
C2 C3 C5 148.29608 1_555 1_555 ?
C2 C4 C5 147.32729 1_555 1_555 ?
C2 C4 C6 178.80482 1_555 1_555 ?
C3 C4 C5 114.76907 1_555 1_555 ?
C3 C4 C6 147.69904 1_555 1_555 ?
C3 C5 C6 147.09427 1_555 1_555 ?
C3 C5 C7 179.23741 1_555 1_555 ?
C4 C5 C6 114.62699 1_555 1_555 ?
C4 C5 C7 148.05107 1_555 1_555 ?
C4 C6 C7 145.21902 1_555 1_555 ?
C4 C6 C8 177.35085 1_555 1_555 ?
C5 C6 C7 112.83009 1_555 1_555 ?
C5 C6 C8 145.98427 1_555 1_555 ?
C5 C7 C8 147.45447 1_555 1_555 ?
C5 C7 C9 179.11089 1_555 1_555 ?
C6 C7 C8 113.77342 1_555 1_555 ?
C6 C7 C9 146.89722 1_555 1_555 ?
C6 C8 C9 147.11647 1_555 1_555 ?
C7 C8 C9 114.06633 1_555 1_555 ?
O3 C10 O4 120.90558 2_756 1_555 ?
O3 C10 C11 120.25033 2_756 1_555 ?
O3 C10 C12 103.50507 2_756 1_555 ?
O4 C10 C11 118.73416 1_555 1_555 ?
O4 C10 C12 123.39079 1_555 1_555 ?
O3 C11 O4 53.96040 2_756 1_555 ?
O3 C11 C12 99.07877 2_756 1_555 ?
O3 C11 C13 130.81322 2_756 1_555 ?
O4 C11 C12 116.47083 1_555 1_555 ?
O4 C11 C13 139.28592 1_555 1_555 ?
C10 C11 C12 110.58869 1_555 1_555 ?
C10 C11 C13 143.25212 1_555 1_555 ?
C10 C12 C13 147.65436 1_555 1_555 ?
C10 C12 C14 176.61760 1_555 1_555 ?
C11 C12 C13 113.42181 1_555 1_555 ?
C11 C12 C14 146.46193 1_555 1_555 ?
C11 C13 C14 147.53865 1_555 1_555 ?
C11 C13 C15 179.13002 1_555 1_555 ?
C12 C13 C14 114.37479 1_555 1_555 ?
C12 C13 C15 147.39294 1_555 1_555 ?
C12 C14 C15 146.10631 1_555 1_555 ?
C12 C14 C16 178.61691 1_555 1_555 ?
C13 C14 C15 113.69043 1_555 1_555 ?
C13 C14 C16 146.27145 1_555 1_555 ?
C13 C15 C16 147.58676 1_555 1_555 ?
C13 C15 C17 178.56441 1_555 1_555 ?
C14 C15 C16 114.37820 1_555 1_555 ?
C14 C15 C17 147.16701 1_555 1_555 ?
C14 C16 C17 147.42310 1_555 1_555 ?
C14 C16 C18 179.27046 1_555 1_555 ?
C15 C16 C17 114.41033 1_555 1_555 ?
C15 C16 C18 146.70602 1_555 1_555 ?
C15 C17 C18 147.96388 1_555 1_555 ?
C16 C17 C18 115.16988 1_555 1_555 ?
_chemical_name_systematic        
catena-poly[[(nonanoato-O,O')lead(II)]-[mu]-nonanoato-O,O':O:O']
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC17
_database_code_depnum_ccdc_archive 'CCDC 1473690'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) heptadecanoate'
_chemical_formula_moiety         '(C34 H66 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C34 H66 O4 Pb'
_chemical_formula_weight         746.07
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   95.649(2)
_cell_length_b                   4.9544(2)
_cell_length_c                   7.2989(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.492(6)
_cell_angle_gamma                90.00000
_cell_volume                     3458.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    6270
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    9.27
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.433

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99443
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        9.2521
_pd_proc_ls_prof_wR_factor       16.4361
_pd_proc_ls_prof_wR_expected     1.9405

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       11.1017
_pd_proc_ls_prof_cwR_factor      18.0580
_pd_proc_ls_prof_cwR_expected    2.1320

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            71.7416
_pd_proc_ls_prof_echi2           71.8323

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   8.47
_refine_ls_R_I_factor            5.7876
_refine_ls_number_reflns         6270
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9442
_pd_proc_2theta_range_max        89.9303
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC17_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.25056(13) 0.265(3) 0.9498(12) 0.00260 1.00000 Uiso Pb
A1 0.23904 0.11900 0.63270 0.00633 1.00000 Uiso O
A2 0.22832 0.45731 0.68992 0.00633 1.00000 Uiso O
A3 0.22817 0.26639 0.64009 0.00633 1.00000 Uiso C
A4 0.21434 0.14218 0.59709 0.00633 1.00000 Uiso C
A5 0.21428 -0.03328 0.65644 0.00633 1.00000 Uiso H
A6 0.21321 0.11151 0.46661 0.00633 1.00000 Uiso H
A7 0.20118 0.30413 0.66514 0.00633 1.00000 Uiso C
A8 0.20188 0.33233 0.79677 0.00633 1.00000 Uiso H
A9 0.20088 0.48032 0.60638 0.00633 1.00000 Uiso H
A10 0.18820 0.15059 0.61989 0.00633 1.00000 Uiso C
A11 0.18831 0.10256 0.49070 0.00633 1.00000 Uiso H
A12 0.18807 -0.01536 0.69031 0.00633 1.00000 Uiso H
A13 0.17555 0.31213 0.66101 0.00633 1.00000 Uiso C
A14 0.17609 0.48168 0.59384 0.00633 1.00000 Uiso H
A15 0.17550 0.35359 0.78990 0.00633 1.00000 Uiso H
A16 0.16177 0.16958 0.60842 0.00633 1.00000 Uiso C
A17 0.16171 0.13940 0.47662 0.00633 1.00000 Uiso H
A18 0.16172 -0.00626 0.66671 0.00633 1.00000 Uiso H
A19 0.14884 0.31254 0.65812 0.00633 1.00000 Uiso C
A20 0.14902 0.49034 0.60108 0.00633 1.00000 Uiso H
A21 0.14879 0.33750 0.78890 0.00633 1.00000 Uiso H
A22 0.13530 0.16364 0.59659 0.00633 1.00000 Uiso C
A23 0.13567 0.12776 0.46591 0.00633 1.00000 Uiso H
A24 0.13478 -0.00865 0.65930 0.00633 1.00000 Uiso H
A25 0.12240 0.32379 0.63653 0.00633 1.00000 Uiso C
A26 0.12258 0.49193 0.56888 0.00633 1.00000 Uiso H
A27 0.12211 0.36634 0.76650 0.00633 1.00000 Uiso H
A28 0.10929 0.16570 0.57519 0.00633 1.00000 Uiso C
A29 0.10983 0.12997 0.44592 0.00633 1.00000 Uiso H
A30 0.10885 -0.00137 0.64086 0.00633 1.00000 Uiso H
A31 0.09583 0.33848 0.61281 0.00633 1.00000 Uiso C
A32 0.09540 0.38909 0.75800 0.00633 1.00000 Uiso H
A33 0.09601 0.52004 0.52842 0.00633 1.00000 Uiso H
A34 0.08276 0.17892 0.55147 0.00633 1.00000 Uiso C
A35 0.08361 0.12784 0.40673 0.00633 1.00000 Uiso H
A36 0.08177 -0.00215 0.63529 0.00633 1.00000 Uiso H
A37 0.06956 0.34861 0.58805 0.00633 1.00000 Uiso C
A38 0.06913 0.39984 0.73314 0.00633 1.00000 Uiso H
A39 0.06975 0.52981 0.50330 0.00633 1.00000 Uiso H
A40 0.05648 0.18844 0.52766 0.00633 1.00000 Uiso C
A41 0.05732 0.13614 0.38310 0.00633 1.00000 Uiso H
A42 0.05551 0.00807 0.61221 0.00633 1.00000 Uiso H
A43 0.04329 0.35834 0.56392 0.00633 1.00000 Uiso C
A44 0.04293 0.40405 0.69021 0.00633 1.00000 Uiso H
A45 0.04343 0.51564 0.48943 0.00633 1.00000 Uiso H
A46 0.03021 0.19755 0.50449 0.00633 1.00000 Uiso C
A47 0.03102 0.14405 0.36011 0.00633 1.00000 Uiso H
A48 0.02925 0.01790 0.58976 0.00633 1.00000 Uiso H
A49 0.01701 0.36766 0.54042 0.00633 1.00000 Uiso C
A50 0.01667 0.41443 0.66655 0.00633 1.00000 Uiso H
A51 0.01714 0.52433 0.46531 0.00633 1.00000 Uiso H
A52 0.00895 0.26844 0.50399 0.00633 1.00000 Uiso H
B1 0.26022 -0.31700 0.79060 0.00633 1.00000 Uiso O
B2 0.27017 0.04447 0.91367 0.00633 1.00000 Uiso O
B3 0.27079 -0.18183 0.83859 0.00633 1.00000 Uiso C
B4 0.28467 -0.31200 0.80149 0.00633 1.00000 Uiso C
B5 0.28631 -0.30739 0.66782 0.00633 1.00000 Uiso H
B6 0.28410 -0.50375 0.83859 0.00633 1.00000 Uiso H
B7 0.29725 -0.18384 0.89807 0.00633 1.00000 Uiso C
B8 0.29636 -0.20807 1.03213 0.00633 1.00000 Uiso H
B9 0.29736 0.01211 0.87226 0.00633 1.00000 Uiso H
B10 0.31113 -0.31001 0.83506 0.00633 1.00000 Uiso C
B11 0.31096 -0.50647 0.86078 0.00633 1.00000 Uiso H
B12 0.31196 -0.28699 0.70090 0.00633 1.00000 Uiso H
B13 0.32400 -0.18785 0.92800 0.00633 1.00000 Uiso C
B14 0.32345 -0.21768 1.06186 0.00633 1.00000 Uiso H
B15 0.32411 0.00951 0.90620 0.00633 1.00000 Uiso H
B16 0.33758 -0.31001 0.85674 0.00633 1.00000 Uiso C
B17 0.33742 -0.50737 0.87952 0.00633 1.00000 Uiso H
B18 0.33802 -0.28248 0.72268 0.00633 1.00000 Uiso H
B19 0.35068 -0.19286 0.94409 0.00633 1.00000 Uiso C
B20 0.35036 -0.22169 1.07825 0.00633 1.00000 Uiso H
B21 0.35085 0.00480 0.92220 0.00633 1.00000 Uiso H
B22 0.36415 -0.31602 0.87048 0.00633 1.00000 Uiso C
B23 0.36447 -0.28559 0.73632 0.00633 1.00000 Uiso H
B24 0.36393 -0.51348 0.89109 0.00633 1.00000 Uiso H
B25 0.37662 -0.18463 0.96765 0.00633 1.00000 Uiso C
B26 0.37627 0.03304 0.94623 0.00633 1.00000 Uiso H
B27 0.37636 -0.23394 1.11318 0.00633 1.00000 Uiso H
B28 0.39040 -0.30245 0.89432 0.00633 1.00000 Uiso C
B29 0.39045 -0.52058 0.91392 0.00633 1.00000 Uiso H
B30 0.39146 -0.25051 0.74993 0.00633 1.00000 Uiso H
B31 0.40280 -0.16944 0.99616 0.00633 1.00000 Uiso C
B32 0.40232 0.04871 0.97764 0.00633 1.00000 Uiso H
B33 0.40246 -0.22313 1.14093 0.00633 1.00000 Uiso H
B34 0.41664 -0.28578 0.92340 0.00633 1.00000 Uiso C
B35 0.41669 -0.50424 0.94123 0.00633 1.00000 Uiso H
B36 0.41779 -0.23128 0.77958 0.00633 1.00000 Uiso H
B37 0.42904 -0.15314 1.02548 0.00633 1.00000 Uiso C
B38 0.42856 0.06509 1.00739 0.00633 1.00000 Uiso H
B39 0.42869 -0.20745 1.17014 0.00633 1.00000 Uiso H
B40 0.44288 -0.26837 0.95200 0.00633 1.00000 Uiso C
B41 0.44295 -0.48697 0.96901 0.00633 1.00000 Uiso H
B42 0.44400 -0.21265 0.80836 0.00633 1.00000 Uiso H
B43 0.45528 -0.13611 1.05433 0.00633 1.00000 Uiso C
B44 0.45477 0.08224 1.03706 0.00633 1.00000 Uiso H
B45 0.45495 -0.19162 1.19879 0.00633 1.00000 Uiso H
B46 0.46912 -0.25097 0.98060 0.00633 1.00000 Uiso C
B47 0.46919 -0.46964 0.99718 0.00633 1.00000 Uiso H
B48 0.47024 -0.19463 0.83707 0.00633 1.00000 Uiso H
B49 0.48151 -0.11908 1.08317 0.00633 1.00000 Uiso C
B50 0.48101 0.09934 1.06634 0.00633 1.00000 Uiso H
B51 0.48119 -0.17520 1.22753 0.00633 1.00000 Uiso H
B52 0.49130 -0.20003 1.03087 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 A1 2.651(12) 1_555 ?
Pb1 A1 2.569(14) 4_555 ?
Pb1 B1 2.558(14) 1_565 ?
Pb1 B1 2.662(11) 4_555 ?
Pb1 B2 2.202(15) 1_555 ?
A1 Pb1 2.651(12) 1_555 ?
A1 Pb1 2.569(14) 4_554 ?
A1 A2 2.01060(9) 1_555 ?
A1 A3 1.27204(4) 1_555 ?
A1 A4 2.37734(8) 1_555 ?
A2 A1 2.01060(9) 1_555 ?
A2 A3 1.01347(5) 1_555 ?
A2 A4 2.16082(9) 1_555 ?
A2 A7 2.70913(8) 1_555 ?
A3 A1 1.27204(4) 1_555 ?
A3 A2 1.01347(5) 1_555 ?
A3 A4 1.48995(5) 1_555 ?
A3 A7 2.59634(8) 1_555 ?
A4 A1 2.37734(8) 1_555 ?
A4 A2 2.16082(9) 1_555 ?
A4 A3 1.48995(5) 1_555 ?
A4 A7 1.57660(6) 1_555 ?
A4 A10 2.50757(8) 1_555 ?
A7 A2 2.70913(8) 1_555 ?
A7 A3 2.59634(8) 1_555 ?
A7 A4 1.57660(6) 1_555 ?
A7 A10 1.49067(5) 1_555 ?
A7 A13 2.45173(8) 1_555 ?
A10 A4 2.50757(8) 1_555 ?
A10 A7 1.49067(5) 1_555 ?
A10 A13 1.48353(5) 1_555 ?
A10 A16 2.53042(8) 1_555 ?
A13 A7 2.45173(8) 1_555 ?
A13 A10 1.48353(5) 1_555 ?
A13 A16 1.54100(6) 1_555 ?
A13 A19 2.55469(8) 1_555 ?
A16 A10 2.53042(8) 1_555 ?
A16 A13 1.54100(6) 1_555 ?
A16 A19 1.47326(5) 1_555 ?
A16 A22 2.53273(8) 1_555 ?
A19 A13 2.55469(8) 1_555 ?
A19 A16 1.47326(5) 1_555 ?
A19 A22 1.55344(6) 1_555 ?
A19 A25 2.53313(8) 1_555 ?
A22 A16 2.53273(8) 1_555 ?
A22 A19 1.55344(6) 1_555 ?
A22 A25 1.49772(5) 1_555 ?
A22 A28 2.49141(8) 1_555 ?
A25 A19 2.53313(8) 1_555 ?
A25 A22 1.49772(5) 1_555 ?
A25 A28 1.54165(6) 1_555 ?
A25 A31 2.54684(8) 1_555 ?
A28 A22 2.49141(8) 1_555 ?
A28 A25 1.54165(6) 1_555 ?
A28 A31 1.57217(5) 1_555 ?
A28 A34 2.54283(8) 1_555 ?
A31 A25 2.54684(8) 1_555 ?
A31 A28 1.57217(5) 1_555 ?
A31 A34 1.54227(6) 1_555 ?
A31 A37 2.51814(8) 1_555 ?
A34 A28 2.54283(8) 1_555 ?
A34 A31 1.54227(6) 1_555 ?
A34 A37 1.54206(5) 1_555 ?
A34 A40 2.51861(8) 1_555 ?
A37 A31 2.51814(8) 1_555 ?
A37 A34 1.54206(5) 1_555 ?
A37 A40 1.54265(6) 1_555 ?
A37 A43 2.51782(8) 1_555 ?
A40 A34 2.51861(8) 1_555 ?
A40 A37 1.54265(6) 1_555 ?
A40 A43 1.54142(5) 1_555 ?
A40 A46 2.51734(8) 1_555 ?
A43 A37 2.51782(8) 1_555 ?
A43 A40 1.54142(5) 1_555 ?
A43 A46 1.54229(6) 1_555 ?
A43 A49 2.51845(8) 1_555 ?
A46 A40 2.51734(8) 1_555 ?
A46 A43 1.54229(6) 1_555 ?
A46 A49 1.54235(5) 1_555 ?
A49 A43 2.51845(8) 1_555 ?
A49 A46 1.54235(5) 1_555 ?
B1 Pb1 2.558(14) 1_545 ?
B1 Pb1 2.662(11) 4_554 ?
B1 B2 2.21476(10) 1_555 ?
B1 B3 1.25986(5) 1_555 ?
B1 B4 2.33942(7) 1_555 ?
B2 Pb1 2.202(15) 1_555 ?
B2 B1 2.21476(10) 1_555 ?
B2 B3 1.24957(6) 1_555 ?
B2 B4 2.39427(10) 1_555 ?
B2 B7 2.82958(8) 1_555 ?
B3 B1 1.25986(5) 1_555 ?
B3 B2 1.24957(6) 1_555 ?
B3 B4 1.50265(5) 1_555 ?
B3 B7 2.56418(9) 1_555 ?
B4 B1 2.33942(7) 1_555 ?
B4 B2 2.39427(10) 1_555 ?
B4 B3 1.50265(5) 1_555 ?
B4 B7 1.52754(8) 1_555 ?
B4 B10 2.54063(8) 1_555 ?
B7 B2 2.82958(8) 1_555 ?
B7 B3 2.56418(9) 1_555 ?
B7 B4 1.52754(8) 1_555 ?
B7 B10 1.54120(6) 1_555 ?
B7 B13 2.56613(8) 1_555 ?
B10 B4 2.54063(8) 1_555 ?
B10 B7 1.54120(6) 1_555 ?
B10 B13 1.52562(8) 1_555 ?
B10 B16 2.53350(8) 1_555 ?
B13 B7 2.56613(8) 1_555 ?
B13 B10 1.52562(8) 1_555 ?
B13 B16 1.52827(7) 1_555 ?
B13 B19 2.55373(8) 1_555 ?
B16 B10 2.53350(8) 1_555 ?
B16 B13 1.52827(7) 1_555 ?
B16 B19 1.51646(8) 1_555 ?
B16 B22 2.54269(8) 1_555 ?
B19 B13 2.55373(8) 1_555 ?
B19 B16 1.51646(8) 1_555 ?
B19 B22 1.52736(7) 1_555 ?
B19 B25 2.48595(8) 1_555 ?
B22 B16 2.54269(8) 1_555 ?
B22 B19 1.52736(7) 1_555 ?
B22 B25 1.52803(8) 1_555 ?
B22 B28 2.51622(8) 1_555 ?
B25 B19 2.48595(8) 1_555 ?
B25 B22 1.52803(8) 1_555 ?
B25 B28 1.54161(7) 1_555 ?
B25 B31 2.51207(8) 1_555 ?
B28 B22 2.51622(8) 1_555 ?
B28 B25 1.54161(7) 1_555 ?
B28 B31 1.54219(8) 1_555 ?
B28 B34 2.51833(8) 1_555 ?
B31 B25 2.51207(8) 1_555 ?
B31 B28 1.54219(8) 1_555 ?
B31 B34 1.54231(7) 1_555 ?
B31 B37 2.51840(8) 1_555 ?
B34 B28 2.51833(8) 1_555 ?
B34 B31 1.54231(7) 1_555 ?
B34 B37 1.54224(8) 1_555 ?
B34 B40 2.51819(8) 1_555 ?
B37 B31 2.51840(8) 1_555 ?
B37 B34 1.54224(8) 1_555 ?
B37 B40 1.54213(7) 1_555 ?
B37 B43 2.51826(8) 1_555 ?
B40 B34 2.51819(8) 1_555 ?
B40 B37 1.54213(7) 1_555 ?
B40 B43 1.54231(8) 1_555 ?
B40 B46 2.51818(8) 1_555 ?
B43 B37 2.51826(8) 1_555 ?
B43 B40 1.54231(8) 1_555 ?
B43 B46 1.54210(7) 1_555 ?
B43 B49 2.51730(8) 1_555 ?
B46 B40 2.51818(8) 1_555 ?
B46 B43 1.54210(7) 1_555 ?
B46 B49 1.54164(8) 1_555 ?
B49 B43 2.51730(8) 1_555 ?
B49 B46 1.54164(8) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pb1 A1 94.5(4) 1_555 4_555 ?
A1 Pb1 B1 88.4(4) 1_555 1_565 ?
A1 Pb1 B1 168.8(3) 1_555 4_555 ?
A1 Pb1 B2 96.0(5) 1_555 1_555 ?
A1 Pb1 B1 173.7(4) 4_555 1_565 ?
A1 Pb1 B1 74.6(4) 4_555 4_555 ?
A1 Pb1 B2 93.6(5) 4_555 1_555 ?
B1 Pb1 B1 102.6(4) 1_565 4_555 ?
B1 Pb1 B2 91.6(5) 1_565 1_555 ?
B1 Pb1 B2 82.2(5) 4_555 1_555 ?
Pb1 A1 Pb1 118.9(8) 1_555 4_554 ?
Pb1 A1 A2 78.3(5) 1_555 1_555 ?
Pb1 A1 A3 97.8(7) 1_555 1_555 ?
Pb1 A1 A4 118.8(6) 1_555 1_555 ?
Pb1 A1 A2 160.7(8) 4_554 1_555 ?
Pb1 A1 A3 142.8(10) 4_554 1_555 ?
Pb1 A1 A4 113.8(7) 4_554 1_555 ?
A2 A1 A4 58.288(4) 1_555 1_555 ?
A1 A2 A4 69.381(4) 1_555 1_555 ?
A1 A2 A7 104.045(5) 1_555 1_555 ?
A3 A2 A7 72.781(6) 1_555 1_555 ?
A1 A3 A2 122.816(9) 1_555 1_555 ?
A1 A3 A4 118.586(6) 1_555 1_555 ?
A1 A3 A7 149.080(8) 1_555 1_555 ?
A2 A3 A4 118.092(8) 1_555 1_555 ?
A2 A3 A7 85.327(6) 1_555 1_555 ?
A1 A4 A2 52.331(4) 1_555 1_555 ?
A1 A4 A7 141.767(7) 1_555 1_555 ?
A1 A4 A10 169.754(8) 1_555 1_555 ?
A2 A4 A7 91.552(5) 1_555 1_555 ?
A2 A4 A10 125.583(6) 1_555 1_555 ?
A3 A4 A7 115.673(6) 1_555 1_555 ?
A3 A4 A10 149.667(8) 1_555 1_555 ?
A2 A7 A4 52.875(4) 1_555 1_555 ?
A2 A7 A10 162.460(8) 1_555 1_555 ?
A2 A7 A13 162.503(7) 1_555 1_555 ?
A3 A7 A10 140.749(7) 1_555 1_555 ?
A3 A7 A13 174.273(8) 1_555 1_555 ?
A4 A7 A10 109.644(6) 1_555 1_555 ?
A4 A7 A13 143.638(8) 1_555 1_555 ?
A4 A10 A13 146.909(8) 1_555 1_555 ?
A4 A10 A16 174.178(8) 1_555 1_555 ?
A7 A10 A13 111.042(6) 1_555 1_555 ?
A7 A10 A16 144.914(8) 1_555 1_555 ?
A7 A13 A16 148.066(8) 1_555 1_555 ?
A7 A13 A19 179.088(8) 1_555 1_555 ?
A10 A13 A16 113.559(6) 1_555 1_555 ?
A10 A13 A19 144.693(8) 1_555 1_555 ?
A10 A16 A19 148.240(8) 1_555 1_555 ?
A10 A16 A22 177.203(8) 1_555 1_555 ?
A13 A16 A19 115.871(6) 1_555 1_555 ?
A13 A16 A22 150.048(8) 1_555 1_555 ?
A13 A19 A22 146.428(8) 1_555 1_555 ?
A13 A19 A25 176.676(8) 1_555 1_555 ?
A16 A19 A22 113.581(6) 1_555 1_555 ?
A16 A19 A25 146.616(8) 1_555 1_555 ?
A16 A22 A25 144.309(7) 1_555 1_555 ?
A16 A22 A28 178.129(8) 1_555 1_555 ?
A19 A22 A25 112.230(6) 1_555 1_555 ?
A19 A22 A28 147.752(8) 1_555 1_555 ?
A19 A25 A28 144.688(8) 1_555 1_555 ?
A19 A25 A31 179.499(8) 1_555 1_555 ?
A22 A25 A28 110.104(6) 1_555 1_555 ?
A22 A25 A31 145.605(7) 1_555 1_555 ?
A22 A28 A31 144.101(7) 1_555 1_555 ?
A22 A28 A34 178.722(8) 1_555 1_555 ?
A25 A28 A31 109.749(6) 1_555 1_555 ?
A25 A28 A34 144.630(8) 1_555 1_555 ?
A25 A31 A34 144.191(8) 1_555 1_555 ?
A25 A31 A37 179.457(8) 1_555 1_555 ?
A28 A31 A34 109.461(6) 1_555 1_555 ?
A28 A31 A37 144.729(7) 1_555 1_555 ?
A28 A34 A37 145.117(7) 1_555 1_555 ?
A28 A34 A40 179.595(8) 1_555 1_555 ?
A31 A34 A37 109.458(6) 1_555 1_555 ?
A31 A34 A40 144.731(8) 1_555 1_555 ?
A31 A37 A40 144.741(8) 1_555 1_555 ?
A31 A37 A43 179.885(8) 1_555 1_555 ?
A34 A37 A40 109.468(6) 1_555 1_555 ?
A34 A37 A43 144.727(7) 1_555 1_555 ?
A34 A40 A43 144.709(7) 1_555 1_555 ?
A34 A40 A46 179.885(8) 1_555 1_555 ?
A37 A40 A43 109.451(6) 1_555 1_555 ?
A37 A40 A46 144.742(8) 1_555 1_555 ?
A37 A43 A46 144.729(8) 1_555 1_555 ?
A37 A43 A49 179.888(8) 1_555 1_555 ?
A40 A43 A46 109.439(6) 1_555 1_555 ?
A40 A43 A49 144.708(7) 1_555 1_555 ?
A40 A46 A49 144.731(7) 1_555 1_555 ?
A43 A46 A49 109.462(6) 1_555 1_555 ?
Pb1 B1 Pb1 112.0(7) 1_545 4_554 ?
Pb1 B1 B2 128.9(7) 1_545 1_555 ?
Pb1 B1 B3 126.9(10) 1_545 1_555 ?
Pb1 B1 B4 111.3(7) 1_545 1_555 ?
Pb1 B1 B2 116.6(5) 4_554 1_555 ?
Pb1 B1 B3 118.9(8) 4_554 1_555 ?
Pb1 B1 B4 112.0(6) 4_554 1_555 ?
B2 B1 B4 63.365(4) 1_555 1_555 ?
Pb1 B2 B1 94.8(7) 1_555 1_555 ?
Pb1 B2 B3 122.8(10) 1_555 1_555 ?
Pb1 B2 B4 155.2(8) 1_555 1_555 ?
Pb1 B2 B7 172.1(8) 1_555 1_555 ?
B1 B2 B4 60.857(4) 1_555 1_555 ?
B1 B2 B7 92.909(6) 1_555 1_555 ?
B3 B2 B7 64.961(5) 1_555 1_555 ?
B1 B3 B2 123.909(9) 1_555 1_555 ?
B1 B3 B4 115.461(6) 1_555 1_555 ?
B1 B3 B7 146.465(10) 1_555 1_555 ?
B2 B3 B4 120.627(8) 1_555 1_555 ?
B2 B3 B7 88.838(5) 1_555 1_555 ?
B1 B4 B2 55.778(4) 1_555 1_555 ?
B1 B4 B7 143.450(9) 1_555 1_555 ?
B1 B4 B10 176.392(8) 1_555 1_555 ?
B2 B4 B7 89.535(5) 1_555 1_555 ?
B2 B4 B10 122.932(6) 1_555 1_555 ?
B3 B4 B7 115.602(7) 1_555 1_555 ?
B3 B4 B10 149.529(8) 1_555 1_555 ?
B2 B7 B4 57.793(5) 1_555 1_555 ?
B2 B7 B10 164.867(8) 1_555 1_555 ?
B2 B7 B13 155.791(7) 1_555 1_555 ?
B3 B7 B10 143.375(7) 1_555 1_555 ?
B3 B7 B13 175.131(8) 1_555 1_555 ?
B4 B7 B10 111.768(6) 1_555 1_555 ?
B4 B7 B13 144.781(10) 1_555 1_555 ?
B4 B10 B13 147.537(10) 1_555 1_555 ?
B4 B10 B16 178.034(8) 1_555 1_555 ?
B7 B10 B13 113.594(6) 1_555 1_555 ?
B7 B10 B16 147.528(8) 1_555 1_555 ?
B7 B13 B16 145.469(8) 1_555 1_555 ?
B7 B13 B19 177.749(8) 1_555 1_555 ?
B10 B13 B16 112.115(6) 1_555 1_555 ?
B10 B13 B19 144.962(9) 1_555 1_555 ?
B10 B16 B19 147.920(9) 1_555 1_555 ?
B10 B16 B22 178.518(8) 1_555 1_555 ?
B13 B16 B19 114.014(6) 1_555 1_555 ?
B13 B16 B22 147.495(8) 1_555 1_555 ?
B13 B19 B22 146.443(8) 1_555 1_555 ?
B13 B19 B25 177.997(8) 1_555 1_555 ?
B16 B19 B22 113.306(6) 1_555 1_555 ?
B16 B19 B25 148.863(9) 1_555 1_555 ?
B16 B22 B25 142.115(9) 1_555 1_555 ?
B16 B22 B28 177.214(8) 1_555 1_555 ?
B19 B22 B25 108.904(6) 1_555 1_555 ?
B19 B22 B28 144.021(8) 1_555 1_555 ?
B19 B25 B28 145.646(8) 1_555 1_555 ?
B19 B25 B31 178.896(8) 1_555 1_555 ?
B22 B25 B28 110.111(6) 1_555 1_555 ?
B22 B25 B31 145.566(10) 1_555 1_555 ?
B22 B28 B31 143.859(10) 1_555 1_555 ?
B22 B28 B34 179.062(8) 1_555 1_555 ?
B25 B28 B31 109.096(6) 1_555 1_555 ?
B25 B28 B34 144.367(8) 1_555 1_555 ?
B25 B31 B34 144.905(8) 1_555 1_555 ?
B25 B31 B37 179.832(8) 1_555 1_555 ?
B28 B31 B34 109.461(6) 1_555 1_555 ?
B28 B31 B37 144.728(10) 1_555 1_555 ?
B28 B34 B37 144.731(10) 1_555 1_555 ?
B28 B34 B40 179.888(8) 1_555 1_555 ?
B31 B34 B37 109.463(6) 1_555 1_555 ?
B31 B34 B40 144.731(8) 1_555 1_555 ?
B31 B37 B40 144.728(8) 1_555 1_555 ?
B31 B37 B43 179.885(8) 1_555 1_555 ?
B34 B37 B40 109.459(6) 1_555 1_555 ?
B34 B37 B43 144.731(10) 1_555 1_555 ?
B34 B40 B43 144.732(10) 1_555 1_555 ?
B34 B40 B46 180.000(8) 1_555 1_555 ?
B37 B40 B43 109.460(6) 1_555 1_555 ?
B37 B40 B46 144.729(8) 1_555 1_555 ?
B37 B43 B46 144.724(8) 1_555 1_555 ?
B37 B43 B49 179.997(8) 1_555 1_555 ?
B40 B43 B46 109.457(6) 1_555 1_555 ?
B40 B43 B49 144.733(10) 1_555 1_555 ?
B40 B46 B49 144.709(10) 1_555 1_555 ?
B43 B46 B49 109.435(6) 1_555 1_555 ?
_chemical_name_systematic        'Lead(II) heptadecanoate'
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC9_polymorphB
_database_code_depnum_ccdc_archive 'CCDC 1473796'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; 'Lead(II) nonanoate, polymorph B'
;
_chemical_name_common            'Lead(II) nonanoate, polymorph B'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H34 O4 Pb'
_chemical_formula_weight         521.65
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81800 8.50500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   54.9422(3)
_cell_length_b                   4.98011(10)
_cell_length_c                   7.25685(16)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.5625(15)
_cell_angle_gamma                90.00000
_cell_volume                     1985.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    3602
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    15.87
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.745

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        0
_pd_meas_2theta_range_min        2.00418
_pd_meas_2theta_range_max        90.00122
_pd_meas_2theta_range_inc        0.008356

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.2668
_pd_proc_ls_prof_wR_factor       11.6274
_pd_proc_ls_prof_wR_expected     2.6822

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.7420
_pd_proc_ls_prof_cwR_factor      14.0325
_pd_proc_ls_prof_cwR_expected    3.2370

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            18.7921
_pd_proc_ls_prof_echi2           18.7317

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   4.33
_refine_ls_R_I_factor            4.3390
_refine_ls_number_reflns         3602
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.9501
_pd_proc_2theta_range_max        89.9471
_pd_proc_2theta_range_inc        0.008356
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC9_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.24763 0.27160 0.96741 0.125(2) 1.00000 Uiso Pb
O1 0.23156 0.11900 0.63270 0.160(8) 1.00000 Uiso O
O2 0.21120 0.48700 0.69620 0.160(8) 1.00000 Uiso O
O3 0.28569 0.04400 0.91600 0.160(8) 1.00000 Uiso O
O4 0.26839 -0.31700 0.79060 0.160(8) 1.00000 Uiso O
C1 0.21200 0.25600 0.62520 0.160(8) 1.00000 Uiso C
C2 0.19000 0.14200 0.52830 0.160(8) 1.00000 Uiso C
H2A 0.18820 -0.04930 0.56520 0.160(8) 1.00000 Uiso H
H2B 0.19280 0.14690 0.39180 0.160(8) 1.00000 Uiso H
C3 0.16640 0.29200 0.57210 0.160(8) 1.00000 Uiso C
H3A 0.16820 0.48410 0.53620 0.160(8) 1.00000 Uiso H
H3B 0.16350 0.28570 0.70840 0.160(8) 1.00000 Uiso H
C4 0.14400 0.17300 0.46940 0.160(8) 1.00000 Uiso C
H4A 0.14630 0.19550 0.33320 0.160(8) 1.00000 Uiso H
H4B 0.14310 -0.02220 0.49600 0.160(8) 1.00000 Uiso H
C5 0.12010 0.30600 0.52600 0.160(8) 1.00000 Uiso C
H5A 0.11810 0.28830 0.66290 0.160(8) 1.00000 Uiso H
H5B 0.12090 0.50130 0.49690 0.160(8) 1.00000 Uiso H
C6 0.09780 0.18700 0.43000 0.160(8) 1.00000 Uiso C
H6A 0.09920 0.21680 0.29330 0.160(8) 1.00000 Uiso H
H6B 0.09760 -0.00990 0.45140 0.160(8) 1.00000 Uiso H
C7 0.07400 0.30600 0.49600 0.160(8) 1.00000 Uiso C
H7A 0.07420 0.50280 0.47250 0.160(8) 1.00000 Uiso H
H7B 0.07280 0.27860 0.63230 0.160(8) 1.00000 Uiso H
C8 0.05140 0.18500 0.40100 0.160(8) 1.00000 Uiso C
H8A 0.05220 0.22050 0.26550 0.160(8) 1.00000 Uiso H
H8B 0.05150 -0.01240 0.41970 0.160(8) 1.00000 Uiso H
C9 0.02770 0.29700 0.47500 0.160(8) 1.00000 Uiso C
H9A 0.02690 0.26810 0.61030 0.160(8) 1.00000 Uiso H
H9B 0.01400 0.20490 0.41430 0.160(8) 1.00000 Uiso H
H9C 0.02680 0.49070 0.44860 0.160(8) 1.00000 Uiso H
C10 0.28680 -0.18200 0.83950 0.160(8) 1.00000 Uiso C
C11 0.31100 -0.31200 0.80170 0.160(8) 1.00000 Uiso C
H11A 0.31390 -0.30740 0.66550 0.160(8) 1.00000 Uiso H
H11B 0.31000 -0.50350 0.83950 0.160(8) 1.00000 Uiso H
C12 0.33290 -0.18400 0.90010 0.160(8) 1.00000 Uiso C
H12A 0.33130 -0.20820 1.03670 0.160(8) 1.00000 Uiso H
H12B 0.33310 0.01170 0.87380 0.160(8) 1.00000 Uiso H
C13 0.35710 -0.31000 0.83590 0.160(8) 1.00000 Uiso C
H13A 0.35680 -0.50620 0.86210 0.160(8) 1.00000 Uiso H
H13B 0.35860 -0.28700 0.69920 0.160(8) 1.00000 Uiso H
C14 0.37950 -0.18800 0.93060 0.160(8) 1.00000 Uiso C
H14A 0.37850 -0.21780 1.06700 0.160(8) 1.00000 Uiso H
H14B 0.37970 0.00910 0.90840 0.160(8) 1.00000 Uiso H
C15 0.40320 -0.31000 0.85800 0.160(8) 1.00000 Uiso C
H15A 0.40290 -0.50710 0.88120 0.160(8) 1.00000 Uiso H
H15B 0.40400 -0.28250 0.72140 0.160(8) 1.00000 Uiso H
C16 0.42600 -0.19300 0.94700 0.160(8) 1.00000 Uiso C
H16A 0.42540 -0.22180 1.08370 0.160(8) 1.00000 Uiso H
H16B 0.42630 0.00440 0.92470 0.160(8) 1.00000 Uiso H
C17 0.44950 -0.31600 0.87200 0.160(8) 1.00000 Uiso C
H17A 0.45010 -0.28560 0.73530 0.160(8) 1.00000 Uiso H
H17B 0.44910 -0.51320 0.89300 0.160(8) 1.00000 Uiso H
C18 0.47280 -0.20300 0.96000 0.160(8) 1.00000 Uiso C
H18A 0.47340 -0.00720 0.94060 0.160(8) 1.00000 Uiso H
H18B 0.48700 -0.28700 0.90260 0.160(8) 1.00000 Uiso H
H18C 0.47280 -0.24080 1.09460 0.160(8) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.68602 1_555 ?
Pb1 O1 2.45419 4_555 ?
Pb1 O3 2.41080 1_555 ?
Pb1 O4 2.67837 1_565 ?
Pb1 O4 2.60771 4_555 ?
O1 Pb1 2.68602 1_555 ?
O1 Pb1 2.45419 4_554 ?
O1 O2 2.19830 1_555 ?
O1 C1 1.27367 1_555 ?
O1 C2 2.40147 1_555 ?
O2 O1 2.19830 1_555 ?
O2 C1 1.26146 1_555 ?
O2 C2 2.40112 1_555 ?
O2 C3 2.78732 1_555 ?
O3 Pb1 2.41080 1_555 ?
O3 O4 2.22413 1_555 ?
O3 C10 1.25672 1_555 ?
O3 C11 2.40575 1_555 ?
O3 C12 2.83485 1_555 ?
O4 Pb1 2.67837 1_545 ?
O4 Pb1 2.60771 4_554 ?
O4 O3 2.22413 1_555 ?
O4 C10 1.26254 1_555 ?
O4 C11 2.34182 1_555 ?
C1 O1 1.27367 1_555 ?
C1 O2 1.26146 1_555 ?
C1 C2 1.50371 1_555 ?
C1 C3 2.53743 1_555 ?
C2 O1 2.40147 1_555 ?
C2 O2 2.40112 1_555 ?
C2 C1 1.50371 1_555 ?
C2 C3 1.53246 1_555 ?
C2 C4 2.56374 1_555 ?
C3 O2 2.78732 1_555 ?
C3 C1 2.53743 1_555 ?
C3 C2 1.53246 1_555 ?
C3 C4 1.55025 1_555 ?
C3 C5 2.56342 1_555 ?
C4 C2 2.56374 1_555 ?
C4 C3 1.55025 1_555 ?
C4 C5 1.53045 1_555 ?
C4 C6 2.55255 1_555 ?
C5 C3 2.56342 1_555 ?
C5 C4 1.53045 1_555 ?
C5 C6 1.52346 1_555 ?
C5 C7 2.54005 1_555 ?
C6 C4 2.55255 1_555 ?
C6 C5 1.52346 1_555 ?
C6 C7 1.51749 1_555 ?
C6 C8 2.55595 1_555 ?
C7 C5 2.54005 1_555 ?
C7 C6 1.51749 1_555 ?
C7 C8 1.53733 1_555 ?
C7 C9 2.54729 1_555 ?
C8 C6 2.55595 1_555 ?
C8 C7 1.53733 1_555 ?
C8 C9 1.51946 1_555 ?
C9 C7 2.54729 1_555 ?
C9 C8 1.51946 1_555 ?
C10 O3 1.25672 1_555 ?
C10 O4 1.26254 1_555 ?
C10 C11 1.50645 1_555 ?
C10 C12 2.56649 1_555 ?
C11 O3 2.40575 1_555 ?
C11 O4 2.34182 1_555 ?
C11 C10 1.50645 1_555 ?
C11 C12 1.53204 1_555 ?
C11 C13 2.54256 1_555 ?
C12 O3 2.83485 1_555 ?
C12 C10 2.56649 1_555 ?
C12 C11 1.53204 1_555 ?
C12 C13 1.54622 1_555 ?
C12 C14 2.56777 1_555 ?
C13 C11 2.54256 1_555 ?
C13 C12 1.54622 1_555 ?
C13 C14 1.52953 1_555 ?
C13 C15 2.53634 1_555 ?
C14 C12 2.56777 1_555 ?
C14 C13 1.52953 1_555 ?
C14 C15 1.53484 1_555 ?
C14 C16 2.55654 1_555 ?
C15 C13 2.53634 1_555 ?
C15 C14 1.53484 1_555 ?
C15 C16 1.51986 1_555 ?
C15 C17 2.54503 1_555 ?
C16 C14 2.55654 1_555 ?
C16 C15 1.51986 1_555 ?
C16 C17 1.53372 1_555 ?
C16 C18 2.57258 1_555 ?
C17 C15 2.54503 1_555 ?
C17 C16 1.53372 1_555 ?
C17 C18 1.53207 1_555 ?
C18 C16 2.57258 1_555 ?
C18 C17 1.53207 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O1 95.80091 1_555 4_555 ?
O1 Pb1 O3 90.28381 1_555 1_555 ?
O1 Pb1 O4 85.46748 1_555 1_565 ?
O1 Pb1 O4 167.11598 1_555 4_555 ?
O1 Pb1 O3 91.13081 4_555 1_555 ?
O1 Pb1 O4 175.86131 4_555 1_565 ?
O1 Pb1 O4 77.60960 4_555 4_555 ?
O3 Pb1 O4 84.91745 1_555 1_565 ?
O3 Pb1 O4 78.90414 1_555 4_555 ?
O4 Pb1 O4 100.36780 1_565 4_555 ?
Pb1 O1 Pb1 123.33872 1_555 4_554 ?
Pb1 O1 O2 74.81075 1_555 1_555 ?
Pb1 O1 C1 99.02145 1_555 1_555 ?
Pb1 O1 C2 125.09109 1_555 1_555 ?
Pb1 O1 O2 161.71246 4_554 1_555 ?
Pb1 O1 C1 135.32877 4_554 1_555 ?
Pb1 O1 C2 103.24624 4_554 1_555 ?
O2 O1 C2 62.75122 1_555 1_555 ?
O1 O2 C2 62.76719 1_555 1_555 ?
O1 O2 C3 95.24275 1_555 1_555 ?
C1 O2 C3 65.44904 1_555 1_555 ?
Pb1 O3 O4 94.33057 1_555 1_555 ?
Pb1 O3 C10 122.36863 1_555 1_555 ?
Pb1 O3 C11 154.82750 1_555 1_555 ?
Pb1 O3 C12 171.88768 1_555 1_555 ?
O4 O3 C11 60.61898 1_555 1_555 ?
O4 O3 C12 92.69972 1_555 1_555 ?
C10 O3 C12 64.84375 1_555 1_555 ?
Pb1 O4 Pb1 108.21679 1_545 4_554 ?
Pb1 O4 O3 127.20118 1_545 1_555 ?
Pb1 O4 C10 128.05862 1_545 1_555 ?
Pb1 O4 C11 114.95695 1_545 1_555 ?
Pb1 O4 O3 118.63946 4_554 1_555 ?
Pb1 O4 C10 123.28195 4_554 1_555 ?
Pb1 O4 C11 117.27735 4_554 1_555 ?
O3 O4 C11 63.52957 1_555 1_555 ?
O1 C1 O2 120.25396 1_555 1_555 ?
O1 C1 C2 119.45679 1_555 1_555 ?
O1 C1 C3 151.13570 1_555 1_555 ?
O2 C1 C2 120.28153 1_555 1_555 ?
O2 C1 C3 87.66633 1_555 1_555 ?
O1 C2 O2 54.48159 1_555 1_555 ?
O1 C2 C3 139.60980 1_555 1_555 ?
O1 C2 C4 171.18735 1_555 1_555 ?
O2 C2 C3 87.31554 1_555 1_555 ?
O2 C2 C4 120.93166 1_555 1_555 ?
C1 C2 C3 113.38150 1_555 1_555 ?
C1 C2 C4 147.33154 1_555 1_555 ?
O2 C3 C2 59.37283 1_555 1_555 ?
O2 C3 C4 169.38397 1_555 1_555 ?
O2 C3 C5 154.78786 1_555 1_555 ?
C1 C3 C4 145.48701 1_555 1_555 ?
C1 C3 C5 177.20950 1_555 1_555 ?
C2 C3 C4 112.53659 1_555 1_555 ?
C2 C3 C5 145.76895 1_555 1_555 ?
C2 C4 C5 145.92673 1_555 1_555 ?
C2 C4 C6 176.30444 1_555 1_555 ?
C3 C4 C5 112.62611 1_555 1_555 ?
C3 C4 C6 145.82198 1_555 1_555 ?
C3 C5 C6 147.31956 1_555 1_555 ?
C3 C5 C7 176.98195 1_555 1_555 ?
C4 C5 C6 113.40400 1_555 1_555 ?
C4 C5 C7 146.55974 1_555 1_555 ?
C4 C6 C7 146.54810 1_555 1_555 ?
C4 C6 C8 177.52502 1_555 1_555 ?
C5 C6 C7 113.28973 1_555 1_555 ?
C5 C6 C8 146.73923 1_555 1_555 ?
C5 C7 C8 147.01025 1_555 1_555 ?
C5 C7 C9 178.20398 1_555 1_555 ?
C6 C7 C8 113.58347 1_555 1_555 ?
C6 C7 C9 146.86276 1_555 1_555 ?
C6 C8 C9 145.79012 1_555 1_555 ?
C7 C8 C9 112.88134 1_555 1_555 ?
O3 C10 O4 123.97659 1_555 1_555 ?
O3 C10 C11 120.80212 1_555 1_555 ?
O3 C10 C12 88.84678 1_555 1_555 ?
O4 C10 C11 115.21835 1_555 1_555 ?
O4 C10 C12 146.37448 1_555 1_555 ?
O3 C11 O4 55.85144 1_555 1_555 ?
O3 C11 C12 89.23524 1_555 1_555 ?
O3 C11 C13 122.82621 1_555 1_555 ?
O4 C11 C12 143.20210 1_555 1_555 ?
O4 C11 C13 176.34955 1_555 1_555 ?
C10 C11 C12 115.26843 1_555 1_555 ?
C10 C11 C13 149.39612 1_555 1_555 ?
O3 C12 C11 58.05502 1_555 1_555 ?
O3 C12 C13 164.72064 1_555 1_555 ?
O3 C12 C14 155.71918 1_555 1_555 ?
C10 C12 C13 143.13449 1_555 1_555 ?
C10 C12 C14 175.07399 1_555 1_555 ?
C11 C12 C13 111.37350 1_555 1_555 ?
C11 C12 C14 144.56946 1_555 1_555 ?
C11 C13 C14 147.33098 1_555 1_555 ?
C11 C13 C15 178.01181 1_555 1_555 ?
C12 C13 C14 113.19787 1_555 1_555 ?
C12 C13 C15 147.36090 1_555 1_555 ?
C12 C14 C15 145.28993 1_555 1_555 ?
C12 C14 C16 177.72084 1_555 1_555 ?
C13 C14 C15 111.72376 1_555 1_555 ?
C13 C14 C16 144.72212 1_555 1_555 ?
C13 C15 C16 147.70041 1_555 1_555 ?
C13 C15 C17 178.50354 1_555 1_555 ?
C14 C15 C16 113.63183 1_555 1_555 ?
C14 C15 C17 147.34789 1_555 1_555 ?
C14 C16 C17 146.27754 1_555 1_555 ?
C14 C16 C18 179.21019 1_555 1_555 ?
C15 C16 C17 112.91070 1_555 1_555 ?
C15 C16 C18 145.84212 1_555 1_555 ?
C15 C17 C18 147.46716 1_555 1_555 ?
C16 C17 C18 114.09573 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC8
_database_code_depnum_ccdc_archive 'CCDC 1473674'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) octanoate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H30 O4 Pb'
_chemical_formula_weight         493.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7880(10)
_cell_length_b                   7.1940(14)
_cell_length_c                   25.648(5)
_cell_angle_alpha                87.63(3)
_cell_angle_beta                 85.55(3)
_cell_angle_gamma                89.31(3)
_cell_volume                     880.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3775
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      29.0

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    9.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4279
_exptl_absorpt_correction_T_max  0.5604
_exptl_absorpt_process_details   
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.73790
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  Synchrotron
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_detector_area_resol_mean 9.77
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10183
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         29.00
_reflns_number_total             3775
_reflns_number_gt                3633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CCD Server Software Huber'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3775
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0850(18) 0.2430(13) 0.6168(3) 0.0347(17) Uani 1 1 d . . .
C2 C 1.2221(16) 0.2754(14) 0.6682(3) 0.0381(18) Uani 1 1 d . . .
H2A H 1.4048 0.2092 0.6672 0.046 Uiso 1 1 calc R . .
H2B H 1.2592 0.4100 0.6702 0.046 Uiso 1 1 calc R . .
C3 C 1.0432(19) 0.2097(14) 0.7180(3) 0.0364(19) Uani 1 1 d . . .
H3A H 0.8565 0.2704 0.7183 0.044 Uiso 1 1 calc R . .
H3B H 1.0161 0.0736 0.7174 0.044 Uiso 1 1 calc R . .
C4 C 1.1796(17) 0.2551(13) 0.7671(3) 0.0315(17) Uani 1 1 d . . .
H4A H 1.2063 0.3913 0.7675 0.038 Uiso 1 1 calc R . .
H4B H 1.3669 0.1951 0.7665 0.038 Uiso 1 1 calc R . .
C5 C 1.0073(17) 0.1907(12) 0.8176(3) 0.0370(17) Uani 1 1 d . . .
H5A H 0.8173 0.2465 0.8176 0.044 Uiso 1 1 calc R . .
H5B H 0.9873 0.0538 0.8180 0.044 Uiso 1 1 calc R . .
C6 C 1.137(2) 0.2426(15) 0.8670(3) 0.0349(19) Uani 1 1 d . . .
H6A H 1.1618 0.3791 0.8660 0.042 Uiso 1 1 calc R . .
H6B H 1.3247 0.1839 0.8674 0.042 Uiso 1 1 calc R . .
C7 C 0.9635(15) 0.1840(11) 0.9177(2) 0.0428(15) Uani 1 1 d . . .
H7A H 0.7774 0.2454 0.9177 0.051 Uiso 1 1 calc R . .
H7B H 0.9340 0.0480 0.9182 0.051 Uiso 1 1 calc R . .
C8 C 1.097(3) 0.2316(18) 0.9670(4) 0.048(3) Uani 1 1 d . . .
H8A H 0.9756 0.1905 0.9977 0.072 Uiso 1 1 calc R . .
H8B H 1.1231 0.3665 0.9673 0.072 Uiso 1 1 calc R . .
H8C H 1.2796 0.1687 0.9678 0.072 Uiso 1 1 calc R . .
C9 C 0.7412(13) -0.2518(10) 0.5620(3) 0.0363(13) Uani 1 1 d . . .
C10 C 0.5450(19) -0.2303(14) 0.6074(4) 0.045(2) Uani 1 1 d . . .
H10A H 0.3831 -0.3133 0.6054 0.055 Uiso 1 1 calc R . .
H10B H 0.4747 -0.1004 0.6082 0.055 Uiso 1 1 calc R . .
C11 C 0.6987(18) -0.2814(14) 0.6595(3) 0.0374(18) Uani 1 1 d . . .
H11A H 0.7465 -0.4157 0.6602 0.045 Uiso 1 1 calc R . .
H11B H 0.8764 -0.2116 0.6580 0.045 Uiso 1 1 calc R . .
C12 C 0.5290(19) -0.2393(14) 0.7092(3) 0.0327(18) Uani 1 1 d . . .
H12A H 0.3464 -0.3027 0.7097 0.039 Uiso 1 1 calc R . .
H12B H 0.4916 -0.1037 0.7096 0.039 Uiso 1 1 calc R . .
C13 C 0.6727(18) -0.3004(13) 0.7588(3) 0.0369(17) Uani 1 1 d . . .
H13A H 0.7044 -0.4367 0.7589 0.044 Uiso 1 1 calc R . .
H13B H 0.8581 -0.2403 0.7577 0.044 Uiso 1 1 calc R . .
C14 C 0.504(2) -0.2517(13) 0.8096(3) 0.0328(18) Uani 1 1 d . . .
H14A H 0.4795 -0.1149 0.8103 0.039 Uiso 1 1 calc R . .
H14B H 0.3150 -0.3070 0.8100 0.039 Uiso 1 1 calc R . .
C15 C 0.6395(18) -0.3198(14) 0.8583(3) 0.0390(18) Uani 1 1 d . . .
H15A H 0.8263 -0.2623 0.8583 0.047 Uiso 1 1 calc R . .
H15B H 0.6675 -0.4562 0.8572 0.047 Uiso 1 1 calc R . .
C16 C 0.467(2) -0.2750(17) 0.9096(4) 0.044(2) Uani 1 1 d . . .
H16A H 0.5664 -0.3225 0.9395 0.066 Uiso 1 1 calc R . .
H16B H 0.2835 -0.3340 0.9105 0.066 Uiso 1 1 calc R . .
H16C H 0.4425 -0.1400 0.9115 0.066 Uiso 1 1 calc R . .
O1 O 1.2217(10) 0.2699(8) 0.57461(18) 0.0414(11) Uani 1 1 d . . .
O2 O 0.8321(10) 0.1942(8) 0.61961(19) 0.0390(12) Uani 1 1 d . . .
O3 O 0.8145(11) -0.1033(8) 0.5326(2) 0.0412(12) Uani 1 1 d . . .
O4 O 0.8321(11) 0.5952(8) 0.5478(2) 0.0429(12) Uani 1 1 d . . .
Pb1 Pb 0.79324(4) 0.24667(3) 0.528371(7) 0.0339(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.230(9) . ?
C1 O2 1.261(11) . ?
C1 C2 1.544(11) . ?
C1 Pb1 2.754(8) . ?
C2 C3 1.542(12) . ?
C3 C4 1.514(12) . ?
C4 C5 1.538(11) . ?
C5 C6 1.513(12) . ?
C6 C7 1.534(11) . ?
C7 C8 1.514(12) . ?
C9 O4 1.237(8) 1_545 ?
C9 O3 1.317(9) . ?
C9 C10 1.451(10) . ?
C10 C11 1.602(12) . ?
C11 C12 1.497(11) . ?
C12 C13 1.540(12) . ?
C13 C14 1.531(11) . ?
C14 C15 1.514(12) . ?
C15 C16 1.541(12) . ?
O1 Pb1 2.459(5) . ?
O2 Pb1 2.376(5) . ?
O3 Pb1 2.517(5) . ?
O3 Pb1 2.582(5) 2_756 ?
O4 C9 1.237(8) 1_565 ?
O4 Pb1 2.588(6) . ?
Pb1 O3 2.582(5) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 122.0(7) . . ?
O1 C1 C2 119.5(8) . . ?
O2 C1 C2 118.4(7) . . ?
O1 C1 Pb1 63.2(4) . . ?
O2 C1 Pb1 59.5(4) . . ?
C2 C1 Pb1 169.6(6) . . ?
C3 C2 C1 114.0(7) . . ?
C4 C3 C2 111.7(7) . . ?
C3 C4 C5 113.2(7) . . ?
C6 C5 C4 113.4(7) . . ?
C5 C6 C7 114.1(8) . . ?
C8 C7 C6 113.9(7) . . ?
O4 C9 O3 118.0(6) 1_545 . ?
O4 C9 C10 123.1(8) 1_545 . ?
O3 C9 C10 118.8(7) . . ?
C9 C10 C11 109.4(7) . . ?
C12 C11 C10 114.2(7) . . ?
C11 C12 C13 113.5(7) . . ?
C14 C13 C12 113.5(7) . . ?
C15 C14 C13 113.2(7) . . ?
C14 C15 C16 113.6(8) . . ?
C1 O1 Pb1 90.2(5) . . ?
C1 O2 Pb1 93.3(4) . . ?
C9 O3 Pb1 143.5(4) . . ?
C9 O3 Pb1 99.6(4) . 2_756 ?
Pb1 O3 Pb1 114.8(2) . 2_756 ?
C9 O4 Pb1 154.8(5) 1_565 . ?
O2 Pb1 O1 53.54(17) . . ?
O2 Pb1 O3 80.47(19) . . ?
O1 Pb1 O3 92.24(19) . . ?
O2 Pb1 O3 115.98(17) . 2_756 ?
O1 Pb1 O3 74.76(17) . 2_756 ?
O3 Pb1 O3 65.2(2) . 2_756 ?
O2 Pb1 O4 85.03(19) . . ?
O1 Pb1 O4 74.74(18) . . ?
O3 Pb1 O4 164.6(2) . . ?
O3 Pb1 O4 117.57(19) 2_756 . ?
O2 Pb1 C1 27.2(2) . . ?
O1 Pb1 C1 26.5(2) . . ?
O3 Pb1 C1 88.3(2) . . ?
O3 Pb1 C1 96.8(2) 2_756 . ?
O4 Pb1 C1 76.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.902
_refine_diff_density_max         5.263
_refine_diff_density_min         -4.924
_refine_diff_density_rms         0.313
_chemical_name_systematic        
" 'catena-poly[[(octanoato-O,O')lead(II)]-[mu]-octanoato-O,O':O:O']"
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method ethanol
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC8
_database_code_depnum_ccdc_archive 'CCDC 1473677'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) octanoate'
_chemical_formula_moiety         '(C16 H30 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C16 H30 O4 Pb'
_chemical_formula_weight         493.59
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-8.48100 4.23100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,-y,-z

_cell_length_a                   4.86902(3)
_cell_length_b                   7.30619(5)
_cell_length_c                   25.6951(2)
_cell_angle_alpha                88.1812(8)
_cell_angle_beta                 85.2246(7)
_cell_angle_gamma                89.1022(7)
_cell_volume                     910.369(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    3494
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      70.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    9.28
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=0.32
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.785

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.994100

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Beamline I711/MAX IV Laboratory'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector                 'area detector'
_diffrn_detector_type            'Pilatus 100K'
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9239
_pd_meas_2theta_range_min        0.01500
_pd_meas_2theta_range_max        73.91900
_pd_meas_2theta_range_inc        0.008000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        6.8026
_pd_proc_ls_prof_wR_factor       10.3173
_pd_proc_ls_prof_wR_expected     7.6057

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.8584
_pd_proc_ls_prof_cwR_factor      14.7283
_pd_proc_ls_prof_cwR_expected    10.8573

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.8402
_pd_proc_ls_prof_echi2           1.9252

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   1.388
_refine_ls_R_I_factor            4.0026
_refine_ls_number_reflns         3494
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.0035
_pd_proc_2theta_range_max        73.9075
_pd_proc_2theta_range_inc        0.008000
_pd_proc_wavelength              0.994100

_pd_block_diffractogram_id       Pb(C8)2_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.79324 0.24667 0.52837 0.00714 1.00000 Uiso Pb
O1 1.22170 0.26990 0.57461 0.032(4) 1.00000 Uiso O
O2 0.83210 0.19420 0.61961 0.032(4) 1.00000 Uiso O
O3 0.81450 -0.10330 0.53260 0.032(4) 1.00000 Uiso O
O4 0.83210 0.59520 0.54780 0.032(4) 1.00000 Uiso O
C1 1.08500 0.24300 0.61680 0.032(4) 1.00000 Uiso C
C2 1.22210 0.27540 0.66820 0.032(4) 1.00000 Uiso C
H2A 1.40480 0.20920 0.66720 0.032(4) 1.00000 Uiso H
H2B 1.25920 0.41000 0.67020 0.032(4) 1.00000 Uiso H
C3 1.04320 0.20970 0.71800 0.032(4) 1.00000 Uiso C
H3A 0.85650 0.27040 0.71830 0.032(4) 1.00000 Uiso H
H3B 1.01610 0.07360 0.71740 0.032(4) 1.00000 Uiso H
C4 1.17960 0.25510 0.76710 0.032(4) 1.00000 Uiso C
H4A 1.20630 0.39130 0.76750 0.032(4) 1.00000 Uiso H
H4B 1.36690 0.19510 0.76650 0.032(4) 1.00000 Uiso H
C5 1.00730 0.19070 0.81760 0.032(4) 1.00000 Uiso C
H5A 0.81730 0.24650 0.81760 0.032(4) 1.00000 Uiso H
H5B 0.98730 0.05380 0.81800 0.032(4) 1.00000 Uiso H
C6 1.13700 0.24260 0.86700 0.032(4) 1.00000 Uiso C
H6A 1.16180 0.37910 0.86600 0.032(4) 1.00000 Uiso H
H6B 1.32470 0.18390 0.86740 0.032(4) 1.00000 Uiso H
C7 0.96350 0.18400 0.91770 0.032(4) 1.00000 Uiso C
H7A 0.77740 0.24540 0.91770 0.032(4) 1.00000 Uiso H
H7B 0.93400 0.04800 0.91820 0.032(4) 1.00000 Uiso H
C8 1.09700 0.23160 0.96700 0.032(4) 1.00000 Uiso C
H8A 0.97560 0.19050 0.99770 0.032(4) 1.00000 Uiso H
H8B 1.12310 0.36650 0.96730 0.032(4) 1.00000 Uiso H
H8C 1.27960 0.16870 0.96780 0.032(4) 1.00000 Uiso H
C9 0.74120 -0.25180 0.56200 0.032(4) 1.00000 Uiso C
C10 0.54500 -0.23030 0.60740 0.032(4) 1.00000 Uiso C
H10A 0.38310 -0.31330 0.60540 0.032(4) 1.00000 Uiso H
H10B 0.47470 -0.10040 0.60820 0.032(4) 1.00000 Uiso H
C11 0.69870 -0.28140 0.65950 0.032(4) 1.00000 Uiso C
H11A 0.74650 -0.41570 0.66020 0.032(4) 1.00000 Uiso H
H11B 0.87640 -0.21160 0.65800 0.032(4) 1.00000 Uiso H
C12 0.52900 -0.23930 0.70920 0.032(4) 1.00000 Uiso C
H12A 0.34640 -0.30270 0.70970 0.032(4) 1.00000 Uiso H
H12B 0.49160 -0.10370 0.70960 0.032(4) 1.00000 Uiso H
C13 0.67270 -0.30040 0.75880 0.032(4) 1.00000 Uiso C
H13A 0.70440 -0.43670 0.75890 0.032(4) 1.00000 Uiso H
H13B 0.85810 -0.24030 0.75770 0.032(4) 1.00000 Uiso H
C14 0.50400 -0.25170 0.80960 0.032(4) 1.00000 Uiso C
H14A 0.47950 -0.11490 0.81030 0.032(4) 1.00000 Uiso H
H14B 0.31500 -0.30700 0.81000 0.032(4) 1.00000 Uiso H
C15 0.63950 -0.31980 0.85830 0.032(4) 1.00000 Uiso C
H15A 0.82630 -0.26230 0.85830 0.032(4) 1.00000 Uiso H
H15B 0.66750 -0.45620 0.85720 0.032(4) 1.00000 Uiso H
C16 0.46700 -0.27500 0.90960 0.032(4) 1.00000 Uiso C
H16A 0.56640 -0.32250 0.93950 0.032(4) 1.00000 Uiso H
H16B 0.28350 -0.33400 0.91050 0.032(4) 1.00000 Uiso H
H16C 0.44250 -0.14000 0.91150 0.032(4) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.49585 1_555 ?
Pb1 O2 2.38613 1_555 ?
Pb1 O3 2.55665 1_555 ?
Pb1 O3 2.59666 2_756 ?
Pb1 O4 2.62314 1_555 ?
Pb1 O4 2.79665 2_766 ?
Pb1 C1 2.77744 1_555 ?
O1 Pb1 2.49585 1_555 ?
O1 O2 2.20646 1_555 ?
O1 C1 1.23584 1_555 ?
O1 C2 2.40658 1_555 ?
O2 Pb1 2.38613 1_555 ?
O2 O1 2.20646 1_555 ?
O2 C1 1.28294 1_555 ?
O2 C2 2.44821 1_555 ?
O2 C3 2.81341 1_555 ?
O3 Pb1 2.55665 1_555 ?
O3 Pb1 2.59666 2_756 ?
O3 O3 2.78735 2_756 ?
O3 O4 2.22651 1_545 ?
O3 C9 1.33807 1_555 ?
O3 C10 2.40457 1_555 ?
O4 Pb1 2.62314 1_555 ?
O4 Pb1 2.79665 2_766 ?
O4 O3 2.22651 1_565 ?
O4 C9 1.24984 1_565 ?
O4 C10 2.37413 1_565 ?
C1 Pb1 2.77744 1_555 ?
C1 O1 1.23584 1_555 ?
C1 O2 1.28294 1_555 ?
C1 C2 1.55485 1_555 ?
C1 C3 2.59532 1_555 ?
C2 O1 2.40658 1_555 ?
C2 O2 2.44821 1_555 ?
C2 C1 1.55485 1_555 ?
C2 C3 1.55407 1_555 ?
C2 C4 2.53224 1_555 ?
C3 O2 2.81341 1_555 ?
C3 C1 2.59532 1_555 ?
C3 C2 1.55407 1_555 ?
C3 C4 1.52177 1_555 ?
C3 C5 2.55014 1_555 ?
C4 C2 2.53224 1_555 ?
C4 C3 1.52177 1_555 ?
C4 C5 1.54962 1_555 ?
C4 C6 2.55688 1_555 ?
C5 C3 2.55014 1_555 ?
C5 C4 1.54962 1_555 ?
C5 C6 1.52491 1_555 ?
C5 C7 2.56213 1_555 ?
C6 C4 2.55688 1_555 ?
C6 C5 1.52491 1_555 ?
C6 C7 1.54492 1_555 ?
C6 C8 2.55946 1_555 ?
C7 C5 2.56213 1_555 ?
C7 C6 1.54492 1_555 ?
C7 C8 1.52326 1_555 ?
C8 C6 2.55946 1_555 ?
C8 C7 1.52326 1_555 ?
C9 O3 1.33807 1_555 ?
C9 O4 1.24984 1_545 ?
C9 C10 1.45586 1_555 ?
C9 C11 2.49934 1_555 ?
C10 O3 2.40457 1_555 ?
C10 O4 2.37413 1_545 ?
C10 C9 1.45586 1_555 ?
C10 C11 1.61800 1_555 ?
C10 C12 2.60920 1_555 ?
C11 C9 2.49934 1_555 ?
C11 C10 1.61800 1_555 ?
C11 C12 1.49982 1_555 ?
C11 C13 2.54359 1_555 ?
C12 C10 2.60920 1_555 ?
C12 C11 1.49982 1_555 ?
C12 C13 1.55425 1_555 ?
C12 C14 2.57130 1_555 ?
C13 C11 2.54359 1_555 ?
C13 C12 1.55425 1_555 ?
C13 C14 1.53197 1_555 ?
C13 C15 2.54787 1_555 ?
C14 C12 2.57130 1_555 ?
C14 C13 1.53197 1_555 ?
C14 C15 1.52852 1_555 ?
C14 C16 2.56124 1_555 ?
C15 C13 2.54787 1_555 ?
C15 C14 1.52852 1_555 ?
C15 C16 1.54420 1_555 ?
C16 C14 2.56124 1_555 ?
C16 C15 1.54420 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O2 53.68182 1_555 1_555 ?
O1 Pb1 O3 92.14573 1_555 1_555 ?
O1 Pb1 O3 74.01250 1_555 2_756 ?
O1 Pb1 O4 74.87753 1_555 1_555 ?
O1 Pb1 O4 76.81184 1_555 2_766 ?
O2 Pb1 O3 79.83392 1_555 1_555 ?
O2 Pb1 O3 115.17097 1_555 2_756 ?
O2 Pb1 O4 85.74226 1_555 1_555 ?
O2 Pb1 O4 129.65724 1_555 2_766 ?
O3 Pb1 O3 65.48245 1_555 2_756 ?
O3 Pb1 O4 164.62369 1_555 1_555 ?
O3 Pb1 O4 113.81215 1_555 2_766 ?
O3 Pb1 C1 87.95364 1_555 1_555 ?
O3 Pb1 O4 117.10603 2_756 1_555 ?
O3 Pb1 O4 48.59087 2_756 2_766 ?
O3 Pb1 C1 95.89526 2_756 1_555 ?
O4 Pb1 O4 71.79994 1_555 2_766 ?
O4 Pb1 C1 76.75216 1_555 1_555 ?
O4 Pb1 C1 102.36366 2_766 1_555 ?
Pb1 O1 O2 60.61622 1_555 1_555 ?
Pb1 O1 C1 89.60632 1_555 1_555 ?
Pb1 O1 C2 123.34677 1_555 1_555 ?
O2 O1 C2 63.93500 1_555 1_555 ?
Pb1 O2 O1 65.70195 1_555 1_555 ?
Pb1 O2 C1 93.50769 1_555 1_555 ?
Pb1 O2 C2 126.42347 1_555 1_555 ?
Pb1 O2 C3 159.55673 1_555 1_555 ?
O1 O2 C2 62.00896 1_555 1_555 ?
O1 O2 C3 95.15719 1_555 1_555 ?
C1 O2 C3 66.95776 1_555 1_555 ?
Pb1 O3 Pb1 114.51752 1_555 2_756 ?
Pb1 O3 O3 57.95057 1_555 2_756 ?
Pb1 O3 O4 172.34352 1_555 1_545 ?
Pb1 O3 C9 144.07161 1_555 1_555 ?
Pb1 O3 C10 112.39514 1_555 1_555 ?
Pb1 O3 O3 56.56697 2_756 2_756 ?
Pb1 O3 O4 70.40049 2_756 1_545 ?
Pb1 O3 C9 99.27106 2_756 1_555 ?
Pb1 O3 C10 130.95418 2_756 1_555 ?
O3 O3 O4 126.62400 2_756 1_545 ?
O3 O3 C9 153.22911 2_756 1_555 ?
O3 O3 C10 163.75471 2_756 1_555 ?
O4 O3 C10 61.53904 1_545 1_555 ?
Pb1 O4 Pb1 108.20008 1_555 2_766 ?
Pb1 O4 O3 157.47363 1_555 1_565 ?
Pb1 O4 C9 154.74518 1_555 1_565 ?
Pb1 O4 C10 127.65594 1_555 1_565 ?
Pb1 O4 O3 61.00862 2_766 1_565 ?
Pb1 O4 C9 92.20731 2_766 1_565 ?
Pb1 O4 C10 123.10091 2_766 1_565 ?
O3 O4 C10 62.92537 1_565 1_565 ?
Pb1 C1 O1 63.97374 1_555 1_555 ?
Pb1 C1 O2 59.03738 1_555 1_555 ?
Pb1 C1 C2 169.51140 1_555 1_555 ?
Pb1 C1 C3 144.52028 1_555 1_555 ?
O1 C1 O2 122.31632 1_555 1_555 ?
O1 C1 C2 118.72061 1_555 1_555 ?
O1 C1 C3 151.48705 1_555 1_555 ?
O2 C1 C2 118.93507 1_555 1_555 ?
O2 C1 C3 85.98438 1_555 1_555 ?
O1 C2 O2 54.05604 1_555 1_555 ?
O1 C2 C3 139.56111 1_555 1_555 ?
O1 C2 C4 173.56258 1_555 1_555 ?
O2 C2 C3 86.28101 1_555 1_555 ?
O2 C2 C4 120.08552 1_555 1_555 ?
C1 C2 C3 113.18974 1_555 1_555 ?
C1 C2 C4 147.26868 1_555 1_555 ?
O2 C3 C2 60.26865 1_555 1_555 ?
O2 C3 C4 168.48404 1_555 1_555 ?
O2 C3 C5 154.07202 1_555 1_555 ?
C1 C3 C4 144.14949 1_555 1_555 ?
C1 C3 C5 177.66251 1_555 1_555 ?
C2 C3 C4 110.82230 1_555 1_555 ?
C2 C3 C5 145.04373 1_555 1_555 ?
C2 C4 C5 147.25662 1_555 1_555 ?
C2 C4 C6 178.68835 1_555 1_555 ?
C3 C4 C5 112.25356 1_555 1_555 ?
C3 C4 C6 145.63812 1_555 1_555 ?
C3 C5 C6 146.01270 1_555 1_555 ?
C3 C5 C7 177.82022 1_555 1_555 ?
C4 C5 C6 112.53104 1_555 1_555 ?
C4 C5 C7 146.18234 1_555 1_555 ?
C4 C6 C7 147.17128 1_555 1_555 ?
C4 C6 C8 179.61438 1_555 1_555 ?
C5 C6 C7 113.15005 1_555 1_555 ?
C5 C6 C8 146.33414 1_555 1_555 ?
C5 C7 C8 146.22360 1_555 1_555 ?
C6 C7 C8 113.06240 1_555 1_555 ?
O3 C9 O4 118.67204 1_555 1_545 ?
O3 C9 C10 118.71684 1_555 1_555 ?
O3 C9 C11 127.30621 1_555 1_555 ?
O4 C9 C10 122.49134 1_545 1_555 ?
O4 C9 C11 103.88448 1_545 1_555 ?
O3 C10 O4 55.53559 1_555 1_545 ?
O3 C10 C11 118.31728 1_555 1_555 ?
O3 C10 C12 140.11089 1_555 1_555 ?
O4 C10 C11 97.88219 1_545 1_555 ?
O4 C10 C12 128.06291 1_545 1_555 ?
C9 C10 C11 108.68446 1_555 1_555 ?
C9 C10 C12 140.03358 1_555 1_555 ?
C9 C11 C12 146.53061 1_555 1_555 ?
C9 C11 C13 177.34273 1_555 1_555 ?
C10 C11 C12 113.56722 1_555 1_555 ?
C10 C11 C13 147.75177 1_555 1_555 ?
C10 C12 C13 147.30424 1_555 1_555 ?
C10 C12 C14 178.84108 1_555 1_555 ?
C11 C12 C13 112.77368 1_555 1_555 ?
C11 C12 C14 146.04655 1_555 1_555 ?
C11 C13 C14 145.75130 1_555 1_555 ?
C11 C13 C15 179.21416 1_555 1_555 ?
C12 C13 C14 112.84596 1_555 1_555 ?
C12 C13 C15 146.38901 1_555 1_555 ?
C12 C14 C15 146.50757 1_555 1_555 ?
C12 C14 C16 177.76053 1_555 1_555 ?
C13 C14 C15 112.71368 1_555 1_555 ?
C13 C14 C16 146.42929 1_555 1_555 ?
C13 C15 C16 146.59947 1_555 1_555 ?
C14 C15 C16 112.92767 1_555 1_555 ?
_chemical_name_systematic        
catena-poly[[(octanoato-O,O')lead(II)]-[mu]-octanoato-O,O':O:O']
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC12
_database_code_depnum_ccdc_archive 'CCDC 1473683'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) laurate'
_chemical_formula_moiety         '(C24 H46 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H46 O4 Pb'
_chemical_formula_weight         605.81
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.13300 10.10200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   70.263(2)
_cell_length_b                   4.96672(15)
_cell_length_c                   7.2705(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.564(3)
_cell_angle_gamma                90.00000
_cell_volume                     2537.09(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    3488
_cell_measurement_theta_min      0.5
_cell_measurement_theta_max      50.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions 

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    12.50
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.586

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.82660

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Beamline BM25/ESRF'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3300
_pd_meas_2theta_range_min        0.49953
_pd_meas_2theta_range_max        49.98453
_pd_meas_2theta_range_inc        0.015000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.5116
_pd_proc_ls_prof_wR_factor       6.7090
_pd_proc_ls_prof_wR_expected     2.7938

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       12.3034
_pd_proc_ls_prof_cwR_factor      13.5331
_pd_proc_ls_prof_cwR_expected    5.6355

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            5.7668
_pd_proc_ls_prof_echi2           5.7668

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   2.40
_refine_ls_R_I_factor            6.5444
_refine_ls_number_reflns         3488
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.4737
_pd_proc_2theta_range_max        49.9587
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              0.826600

_pd_block_diffractogram_id       PbC12_2

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.24800 0.76780 0.09690 0.00253 1.00000 Uiso Pb
A1 0.26384 0.83990 0.42460 0.00633 1.00000 Uiso O
A2 0.27786 0.53422 0.54631 0.00633 1.00000 Uiso O
A3 0.27855 0.69872 0.45772 0.00633 1.00000 Uiso C
A4 0.29760 0.81108 0.42111 0.00633 1.00000 Uiso C
A5 0.29733 1.00167 0.45083 0.00633 1.00000 Uiso H
A6 0.30005 0.79608 0.29052 0.00633 1.00000 Uiso H
A7 0.31493 0.68071 0.52785 0.00633 1.00000 Uiso C
A8 0.31305 0.69861 0.65963 0.00633 1.00000 Uiso H
A9 0.31568 0.48970 0.49922 0.00633 1.00000 Uiso H
A10 0.33292 0.81708 0.47368 0.00633 1.00000 Uiso C
A11 0.33369 0.81906 0.34020 0.00633 1.00000 Uiso H
A12 0.33267 1.00228 0.51578 0.00633 1.00000 Uiso H
A13 0.34974 0.67769 0.55358 0.00633 1.00000 Uiso C
A14 0.34940 0.49002 0.51478 0.00633 1.00000 Uiso H
A15 0.34890 0.68196 0.68567 0.00633 1.00000 Uiso H
A16 0.36886 0.80107 0.49493 0.00633 1.00000 Uiso C
A17 0.36987 0.78487 0.36195 0.00633 1.00000 Uiso H
A18 0.36860 0.99166 0.52356 0.00633 1.00000 Uiso H
A19 0.38601 0.68272 0.58052 0.00633 1.00000 Uiso C
A20 0.38610 0.49063 0.55329 0.00633 1.00000 Uiso H
A21 0.38517 0.70364 0.71181 0.00633 1.00000 Uiso H
A22 0.40488 0.80911 0.51189 0.00633 1.00000 Uiso C
A23 0.40529 0.79873 0.37861 0.00633 1.00000 Uiso H
A24 0.40521 0.99790 0.54591 0.00633 1.00000 Uiso H
A25 0.42204 0.67073 0.59070 0.00633 1.00000 Uiso C
A26 0.42220 0.48433 0.55159 0.00633 1.00000 Uiso H
A27 0.42152 0.67437 0.72427 0.00633 1.00000 Uiso H
A28 0.44020 0.81534 0.52601 0.00633 1.00000 Uiso C
A29 0.44070 0.80897 0.39393 0.00633 1.00000 Uiso H
A30 0.43994 0.99901 0.56592 0.00633 1.00000 Uiso H
A31 0.45826 0.66932 0.60726 0.00633 1.00000 Uiso C
A32 0.45747 0.66614 0.75689 0.00633 1.00000 Uiso H
A33 0.45907 0.46584 0.55159 0.00633 1.00000 Uiso H
A34 0.47649 0.81487 0.54526 0.00633 1.00000 Uiso C
A35 0.47663 0.82674 0.39557 0.00633 1.00000 Uiso H
A36 0.47704 1.01489 0.60689 0.00633 1.00000 Uiso H
A37 0.48894 0.70413 0.59426 0.00633 1.00000 Uiso H
B1 0.23590 0.37211 0.27270 0.00633 1.00000 Uiso O
B2 0.22095 0.01408 0.33156 0.00633 1.00000 Uiso O
B3 0.22021 0.25681 0.25694 0.00633 1.00000 Uiso C
B4 0.20380 0.34305 0.15308 0.00633 1.00000 Uiso C
B5 0.20610 0.30983 0.02290 0.00633 1.00000 Uiso H
B6 0.20236 0.53598 0.16735 0.00633 1.00000 Uiso H
B7 0.18443 0.20867 0.20196 0.00633 1.00000 Uiso C
B8 0.18495 0.01890 0.16964 0.00633 1.00000 Uiso H
B9 0.18249 0.22178 0.33255 0.00633 1.00000 Uiso H
B10 0.16736 0.33004 0.10529 0.00633 1.00000 Uiso C
B11 0.16652 0.52054 0.13333 0.00633 1.00000 Uiso H
B12 0.16864 0.31175 -0.02748 0.00633 1.00000 Uiso H
B13 0.14945 0.19165 0.16614 0.00633 1.00000 Uiso C
B14 0.14817 0.20715 0.29723 0.00633 1.00000 Uiso H
B15 0.15012 0.00136 0.13442 0.00633 1.00000 Uiso H
B16 0.13136 0.32204 0.06658 0.00633 1.00000 Uiso C
B17 0.13076 0.51334 0.09132 0.00633 1.00000 Uiso H
B18 0.13194 0.29571 -0.06580 0.00633 1.00000 Uiso H
B19 0.11361 0.17862 0.14618 0.00633 1.00000 Uiso C
B20 0.11394 -0.01246 0.11585 0.00633 1.00000 Uiso H
B21 0.11318 0.19854 0.27746 0.00633 1.00000 Uiso H
B22 0.09594 0.31205 0.05459 0.00633 1.00000 Uiso C
B23 0.09652 0.29132 -0.07789 0.00633 1.00000 Uiso H
B24 0.09593 0.50303 0.08232 0.00633 1.00000 Uiso H
B25 0.07691 0.17969 0.12741 0.00633 1.00000 Uiso C
B26 0.07724 -0.01274 0.10586 0.00633 1.00000 Uiso H
B27 0.07606 0.20850 0.25929 0.00633 1.00000 Uiso H
B28 0.05984 0.29185 0.03665 0.00633 1.00000 Uiso C
B29 0.05941 0.48480 0.05876 0.00633 1.00000 Uiso H
B30 0.06051 0.26206 -0.09357 0.00633 1.00000 Uiso H
B31 0.04153 0.15406 0.11613 0.00633 1.00000 Uiso C
B32 0.04244 -0.06305 0.09612 0.00633 1.00000 Uiso H
B33 0.04025 0.20413 0.26149 0.00633 1.00000 Uiso H
B34 0.02358 0.26742 0.02025 0.00633 1.00000 Uiso C
B35 0.02334 0.48582 0.03482 0.00633 1.00000 Uiso H
B36 0.02352 0.20859 -0.12423 0.00633 1.00000 Uiso H
B37 0.01094 0.18084 0.08276 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 A1 2.64412(13) 1_555 ?
Pb1 A1 2.57521(8) 4_574 ?
Pb1 A2 2.60811(8) 4_564 ?
Pb1 B1 2.49802(8) 1_555 ?
Pb1 B1 2.59273(11) 4_564 ?
Pb1 B2 2.84303(12) 1_565 ?
A1 Pb1 2.64412(13) 1_555 ?
A1 Pb1 2.57521(8) 4_575 ?
A1 A2 2.01030(7) 1_555 ?
A1 A3 1.27005(4) 1_555 ?
A1 A4 2.37674(10) 1_555 ?
A2 Pb1 2.60811(8) 4_565 ?
A2 A1 2.01030(7) 1_555 ?
A2 A3 1.04180(3) 1_555 ?
A2 A4 2.16053(7) 1_555 ?
A2 A7 2.70892(11) 1_555 ?
A3 A1 1.27005(4) 1_555 ?
A3 A2 1.04180(3) 1_555 ?
A3 A4 1.47676(6) 1_555 ?
A3 A7 2.60312(12) 1_555 ?
A4 A1 2.37674(10) 1_555 ?
A4 A2 2.16053(7) 1_555 ?
A4 A3 1.47676(6) 1_555 ?
A4 A7 1.57659(7) 1_555 ?
A4 A10 2.50738(11) 1_555 ?
A7 A2 2.70892(11) 1_555 ?
A7 A3 2.60312(12) 1_555 ?
A7 A4 1.57659(7) 1_555 ?
A7 A10 1.49042(6) 1_555 ?
A7 A13 2.45118(11) 1_555 ?
A10 A4 2.50738(11) 1_555 ?
A10 A7 1.49042(6) 1_555 ?
A10 A13 1.48322(6) 1_555 ?
A10 A16 2.52967(11) 1_555 ?
A13 A7 2.45118(11) 1_555 ?
A13 A10 1.48322(6) 1_555 ?
A13 A16 1.54056(6) 1_555 ?
A13 A19 2.55413(11) 1_555 ?
A16 A10 2.52967(11) 1_555 ?
A16 A13 1.54056(6) 1_555 ?
A16 A19 1.47311(6) 1_555 ?
A16 A22 2.53295(11) 1_555 ?
A19 A13 2.55413(11) 1_555 ?
A19 A16 1.47311(6) 1_555 ?
A19 A22 1.55366(6) 1_555 ?
A19 A25 2.53260(11) 1_555 ?
A22 A16 2.53295(11) 1_555 ?
A22 A19 1.55366(6) 1_555 ?
A22 A25 1.49694(6) 1_555 ?
A22 A28 2.48296(11) 1_555 ?
A25 A19 2.53260(11) 1_555 ?
A25 A22 1.49694(6) 1_555 ?
A25 A28 1.54172(6) 1_555 ?
A25 A31 2.54656(11) 1_555 ?
A28 A22 2.48296(11) 1_555 ?
A28 A25 1.54172(6) 1_555 ?
A28 A31 1.57175(6) 1_555 ?
A28 A34 2.55228(11) 1_555 ?
A31 A25 2.54656(11) 1_555 ?
A31 A28 1.57175(6) 1_555 ?
A31 A34 1.54200(6) 1_555 ?
A34 A28 2.55228(11) 1_555 ?
A34 A31 1.54200(6) 1_555 ?
B1 Pb1 2.49802(8) 1_555 ?
B1 Pb1 2.59273(11) 4_565 ?
B1 B2 2.11126(7) 1_555 ?
B1 B3 1.24656(4) 1_555 ?
B1 B4 2.41363(11) 1_555 ?
B2 Pb1 2.84303(12) 1_545 ?
B2 B1 2.11126(7) 1_555 ?
B2 B3 1.32283(5) 1_555 ?
B2 B4 2.40308(8) 1_555 ?
B3 B1 1.24656(4) 1_555 ?
B3 B2 1.32283(5) 1_555 ?
B3 B4 1.43735(7) 1_555 ?
B3 B7 2.55290(11) 1_555 ?
B4 B1 2.41363(11) 1_555 ?
B4 B2 2.40308(8) 1_555 ?
B4 B3 1.43735(7) 1_555 ?
B4 B7 1.55997(6) 1_555 ?
B4 B10 2.58125(11) 1_555 ?
B7 B3 2.55290(11) 1_555 ?
B7 B4 1.55997(6) 1_555 ?
B7 B10 1.50974(7) 1_555 ?
B7 B13 2.47043(11) 1_555 ?
B10 B4 2.58125(11) 1_555 ?
B10 B7 1.50974(7) 1_555 ?
B10 B13 1.50421(6) 1_555 ?
B10 B16 2.54261(11) 1_555 ?
B13 B7 2.47043(11) 1_555 ?
B13 B10 1.50421(6) 1_555 ?
B13 B16 1.59400(7) 1_555 ?
B13 B19 2.52178(11) 1_555 ?
B16 B10 2.54261(11) 1_555 ?
B16 B13 1.59400(7) 1_555 ?
B16 B19 1.55302(6) 1_555 ?
B16 B22 2.48985(11) 1_555 ?
B19 B13 2.52178(11) 1_555 ?
B19 B16 1.55302(6) 1_555 ?
B19 B22 1.55170(6) 1_555 ?
B19 B25 2.58089(11) 1_555 ?
B22 B16 2.48985(11) 1_555 ?
B22 B19 1.55170(6) 1_555 ?
B22 B25 1.58561(6) 1_555 ?
B22 B28 2.54051(11) 1_555 ?
B25 B19 2.58089(11) 1_555 ?
B25 B22 1.58561(6) 1_555 ?
B25 B28 1.47266(6) 1_555 ?
B25 B31 2.48967(11) 1_555 ?
B28 B22 2.54051(11) 1_555 ?
B28 B25 1.47266(6) 1_555 ?
B28 B31 1.57224(6) 1_555 ?
B28 B34 2.55221(11) 1_555 ?
B31 B25 2.48967(11) 1_555 ?
B31 B28 1.57224(6) 1_555 ?
B31 B34 1.54153(7) 1_555 ?
B34 B28 2.55221(11) 1_555 ?
B34 B31 1.54153(7) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pb1 A1 98.961(6) 1_555 4_574 ?
A1 Pb1 A2 82.698(5) 1_555 4_564 ?
A1 Pb1 B1 77.752(4) 1_555 1_555 ?
A1 Pb1 B1 170.697(11) 1_555 4_564 ?
A1 Pb1 B2 71.274(5) 1_555 1_565 ?
A1 Pb1 A2 90.829(5) 4_574 4_564 ?
A1 Pb1 B1 174.287(8) 4_574 1_555 ?
A1 Pb1 B1 84.259(4) 4_574 4_564 ?
A1 Pb1 B2 105.132(8) 4_574 1_565 ?
A2 Pb1 B1 84.143(6) 4_564 1_555 ?
A2 Pb1 B1 88.550(6) 4_564 4_564 ?
A2 Pb1 B2 151.105(9) 4_564 1_565 ?
B1 Pb1 B1 98.285(6) 1_555 4_564 ?
B1 Pb1 B2 78.379(5) 1_555 1_565 ?
B1 Pb1 B2 116.468(7) 4_564 1_565 ?
Pb1 A1 Pb1 111.143(6) 1_555 4_575 ?
Pb1 A1 A2 119.634(9) 1_555 1_555 ?
Pb1 A1 A3 115.508(11) 1_555 1_555 ?
Pb1 A1 A4 113.174(9) 1_555 1_555 ?
Pb1 A1 A2 124.718(6) 4_575 1_555 ?
Pb1 A1 A3 132.866(7) 4_575 1_555 ?
Pb1 A1 A4 119.137(7) 4_575 1_555 ?
A2 A1 A4 58.293(4) 1_555 1_555 ?
Pb1 A2 A1 96.030(5) 4_565 1_555 ?
Pb1 A2 A3 125.494(8) 4_565 1_555 ?
Pb1 A2 A4 161.101(8) 4_565 1_555 ?
Pb1 A2 A7 159.493(9) 4_565 1_555 ?
A1 A2 A4 69.372(4) 1_555 1_555 ?
A1 A2 A7 104.039(7) 1_555 1_555 ?
A3 A2 A7 73.031(7) 1_555 1_555 ?
A1 A3 A2 120.496(6) 1_555 1_555 ?
A1 A3 A4 119.639(8) 1_555 1_555 ?
A1 A3 A7 148.411(11) 1_555 1_555 ?
A2 A3 A4 117.100(7) 1_555 1_555 ?
A2 A3 A7 84.463(7) 1_555 1_555 ?
A1 A4 A2 52.335(3) 1_555 1_555 ?
A1 A4 A7 141.771(10) 1_555 1_555 ?
A1 A4 A10 169.753(10) 1_555 1_555 ?
A2 A4 A7 91.554(6) 1_555 1_555 ?
A2 A4 A10 125.580(8) 1_555 1_555 ?
A3 A4 A7 116.941(8) 1_555 1_555 ?
A3 A4 A10 150.983(10) 1_555 1_555 ?
A2 A7 A4 52.870(4) 1_555 1_555 ?
A2 A7 A10 162.456(10) 1_555 1_555 ?
A2 A7 A13 162.503(10) 1_555 1_555 ?
A3 A7 A10 140.025(10) 1_555 1_555 ?
A3 A7 A13 172.890(11) 1_555 1_555 ?
A4 A7 A10 109.645(7) 1_555 1_555 ?
A4 A7 A13 143.641(10) 1_555 1_555 ?
A4 A10 A13 146.905(11) 1_555 1_555 ?
A4 A10 A16 174.180(10) 1_555 1_555 ?
A7 A10 A13 111.035(7) 1_555 1_555 ?
A7 A10 A16 144.910(10) 1_555 1_555 ?
A7 A13 A16 148.062(10) 1_555 1_555 ?
A7 A13 A19 179.089(10) 1_555 1_555 ?
A10 A13 A16 113.551(8) 1_555 1_555 ?
A10 A13 A19 144.690(10) 1_555 1_555 ?
A10 A16 A19 148.241(11) 1_555 1_555 ?
A10 A16 A22 177.204(10) 1_555 1_555 ?
A13 A16 A19 115.866(8) 1_555 1_555 ?
A13 A16 A22 150.042(10) 1_555 1_555 ?
A13 A19 A22 146.437(10) 1_555 1_555 ?
A13 A19 A25 176.676(10) 1_555 1_555 ?
A16 A19 A22 113.591(8) 1_555 1_555 ?
A16 A19 A25 146.616(10) 1_555 1_555 ?
A16 A22 A25 144.295(10) 1_555 1_555 ?
A16 A22 A28 179.539(10) 1_555 1_555 ?
A19 A22 A25 112.224(7) 1_555 1_555 ?
A19 A22 A28 147.938(10) 1_555 1_555 ?
A19 A25 A28 144.111(10) 1_555 1_555 ?
A19 A25 A31 178.423(10) 1_555 1_555 ?
A22 A25 A28 109.587(7) 1_555 1_555 ?
A22 A25 A31 145.099(10) 1_555 1_555 ?
A22 A28 A31 144.359(10) 1_555 1_555 ?
A22 A28 A34 178.910(10) 1_555 1_555 ?
A25 A28 A31 109.750(7) 1_555 1_555 ?
A25 A28 A34 144.312(10) 1_555 1_555 ?
A25 A31 A34 144.834(10) 1_555 1_555 ?
A28 A31 A34 110.102(7) 1_555 1_555 ?
Pb1 B1 Pb1 124.459(6) 1_555 4_565 ?
Pb1 B1 B2 159.859(8) 1_555 1_555 ?
Pb1 B1 B3 128.280(7) 1_555 1_555 ?
Pb1 B1 B4 100.614(5) 1_555 1_555 ?
Pb1 B1 B2 75.484(5) 4_565 1_555 ?
Pb1 B1 B3 104.019(10) 4_565 1_555 ?
Pb1 B1 B4 127.479(10) 4_565 1_555 ?
B2 B1 B4 63.746(4) 1_555 1_555 ?
Pb1 B2 B1 84.484(5) 1_545 1_555 ?
Pb1 B2 B3 99.777(6) 1_545 1_555 ?
Pb1 B2 B4 107.644(6) 1_545 1_555 ?
B1 B2 B4 64.261(4) 1_555 1_555 ?
B1 B3 B2 110.475(6) 1_555 1_555 ?
B1 B3 B4 127.990(9) 1_555 1_555 ?
B1 B3 B7 157.828(11) 1_555 1_555 ?
B2 B3 B4 121.007(7) 1_555 1_555 ?
B2 B3 B7 90.776(7) 1_555 1_555 ?
B1 B4 B2 51.993(4) 1_555 1_555 ?
B1 B4 B7 139.266(10) 1_555 1_555 ?
B1 B4 B10 166.444(11) 1_555 1_555 ?
B2 B4 B7 91.149(6) 1_555 1_555 ?
B2 B4 B10 123.170(8) 1_555 1_555 ?
B3 B4 B7 116.741(8) 1_555 1_555 ?
B3 B4 B10 148.513(11) 1_555 1_555 ?
B3 B7 B10 144.301(11) 1_555 1_555 ?
B3 B7 B13 175.464(11) 1_555 1_555 ?
B4 B7 B10 114.456(8) 1_555 1_555 ?
B4 B7 B13 149.307(10) 1_555 1_555 ?
B4 B10 B13 143.457(10) 1_555 1_555 ?
B4 B10 B16 178.517(11) 1_555 1_555 ?
B7 B10 B13 110.103(7) 1_555 1_555 ?
B7 B10 B16 146.118(11) 1_555 1_555 ?
B7 B13 B16 145.287(10) 1_555 1_555 ?
B7 B13 B19 177.203(10) 1_555 1_555 ?
B10 B13 B16 110.270(7) 1_555 1_555 ?
B10 B13 B19 146.367(10) 1_555 1_555 ?
B10 B16 B19 140.136(10) 1_555 1_555 ?
B10 B16 B22 175.645(10) 1_555 1_555 ?
B13 B16 B19 106.506(7) 1_555 1_555 ?
B13 B16 B22 143.139(10) 1_555 1_555 ?
B13 B19 B22 143.906(10) 1_555 1_555 ?
B13 B19 B25 178.389(10) 1_555 1_555 ?
B16 B19 B22 106.634(7) 1_555 1_555 ?
B16 B19 B25 141.714(10) 1_555 1_555 ?
B16 B22 B25 147.397(10) 1_555 1_555 ?
B16 B22 B28 178.538(10) 1_555 1_555 ?
B19 B22 B25 110.696(7) 1_555 1_555 ?
B19 B22 B28 143.072(10) 1_555 1_555 ?
B19 B25 B28 146.446(11) 1_555 1_555 ?
B19 B25 B31 176.745(10) 1_555 1_555 ?
B22 B25 B28 112.290(8) 1_555 1_555 ?
B22 B25 B31 148.779(10) 1_555 1_555 ?
B22 B28 B31 144.931(10) 1_555 1_555 ?
B22 B28 B34 179.467(10) 1_555 1_555 ?
B25 B28 B31 109.658(7) 1_555 1_555 ?
B25 B28 B34 144.211(11) 1_555 1_555 ?
B25 B31 B34 143.942(10) 1_555 1_555 ?
B28 B31 B34 110.096(7) 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC15
_database_code_depnum_ccdc_archive 'CCDC 1473688'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) pentadecanoate'
_chemical_formula_moiety         '(C30 H58 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C30 H58 O4 Pb'
_chemical_formula_weight         689.98
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   85.4764(13)
_cell_length_b                   4.96236(12)
_cell_length_c                   7.2959(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.590(3)
_cell_angle_gamma                90.00000
_cell_volume                     3094.50(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    5523
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    10.32
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.481

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5234
_pd_meas_2theta_range_min        1.02000
_pd_meas_2theta_range_max        89.98100
_pd_meas_2theta_range_inc        0.017000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        6.9242
_pd_proc_ls_prof_wR_factor       11.0603
_pd_proc_ls_prof_wR_expected     5.6803

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       9.2152
_pd_proc_ls_prof_cwR_factor      13.0801
_pd_proc_ls_prof_cwR_expected    6.7176

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            3.7913
_pd_proc_ls_prof_echi2           3.7913

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   1.95
_refine_ls_R_I_factor            5.2174
_refine_ls_number_reflns         5523
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9966
_pd_proc_2theta_range_max        89.9576
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC15_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pba 0.24825 0.26652 0.97281 0.00260 1.00000 Uiso Pb
A1 0.23770 0.11900 0.63270 0.00633 1.00000 Uiso O
A2 0.22572 0.45673 0.68994 0.00633 1.00000 Uiso O
A3 0.22554 0.26614 0.64009 0.00633 1.00000 Uiso C
A4 0.21006 0.14214 0.59708 0.00633 1.00000 Uiso C
A5 0.21001 -0.03302 0.65645 0.00633 1.00000 Uiso H
A6 0.20878 0.11152 0.46655 0.00633 1.00000 Uiso H
A7 0.19535 0.30381 0.66515 0.00633 1.00000 Uiso C
A8 0.19615 0.33196 0.79683 0.00633 1.00000 Uiso H
A9 0.19500 0.47970 0.60637 0.00633 1.00000 Uiso H
A10 0.18082 0.15053 0.61988 0.00633 1.00000 Uiso C
A11 0.18092 0.10259 0.49065 0.00633 1.00000 Uiso H
A12 0.18068 -0.01513 0.69033 0.00633 1.00000 Uiso H
A13 0.16667 0.31180 0.66102 0.00633 1.00000 Uiso C
A14 0.16727 0.48106 0.59383 0.00633 1.00000 Uiso H
A15 0.16663 0.35319 0.78996 0.00633 1.00000 Uiso H
A16 0.15125 0.16949 0.60841 0.00633 1.00000 Uiso C
A17 0.15116 0.13937 0.47656 0.00633 1.00000 Uiso H
A18 0.15119 -0.00605 0.66672 0.00633 1.00000 Uiso H
A19 0.13679 0.31221 0.65813 0.00633 1.00000 Uiso C
A20 0.13698 0.48970 0.60107 0.00633 1.00000 Uiso H
A21 0.13675 0.33713 0.78896 0.00633 1.00000 Uiso H
A22 0.12162 0.16356 0.59657 0.00633 1.00000 Uiso C
A23 0.12202 0.12775 0.46585 0.00633 1.00000 Uiso H
A24 0.12106 -0.00843 0.65931 0.00633 1.00000 Uiso H
A25 0.10721 0.32344 0.63653 0.00633 1.00000 Uiso C
A26 0.10740 0.49129 0.56885 0.00633 1.00000 Uiso H
A27 0.10689 0.36592 0.76655 0.00633 1.00000 Uiso H
A28 0.09252 0.16562 0.57517 0.00633 1.00000 Uiso C
A29 0.09311 0.12995 0.44585 0.00633 1.00000 Uiso H
A30 0.09204 -0.00116 0.64086 0.00633 1.00000 Uiso H
A31 0.07747 0.33811 0.61280 0.00633 1.00000 Uiso C
A32 0.07701 0.38862 0.75805 0.00633 1.00000 Uiso H
A33 0.07767 0.51935 0.52838 0.00633 1.00000 Uiso H
A34 0.06284 0.17882 0.55144 0.00633 1.00000 Uiso C
A35 0.06378 0.12782 0.40665 0.00633 1.00000 Uiso H
A36 0.06174 -0.00194 0.63529 0.00633 1.00000 Uiso H
A37 0.04808 0.34822 0.58803 0.00633 1.00000 Uiso C
A38 0.04762 0.39936 0.73318 0.00633 1.00000 Uiso H
A39 0.04827 0.52910 0.50325 0.00633 1.00000 Uiso H
A40 0.03344 0.18832 0.52762 0.00633 1.00000 Uiso C
A41 0.03436 0.13611 0.38301 0.00633 1.00000 Uiso H
A42 0.03236 0.00826 0.61220 0.00633 1.00000 Uiso H
A43 0.01868 0.35793 0.56389 0.00633 1.00000 Uiso C
A44 0.01824 0.41028 0.70885 0.00633 1.00000 Uiso H
A45 0.01886 0.53810 0.47840 0.00633 1.00000 Uiso H
A46 0.00833 0.24443 0.52185 0.00633 1.00000 Uiso H
B1 0.26144 -0.31700 0.79060 0.00633 1.00000 Uiso O
B2 0.27259 0.04385 0.91372 0.00633 1.00000 Uiso O
B3 0.27327 -0.18206 0.83861 0.00633 1.00000 Uiso C
B4 0.28880 -0.31201 0.80150 0.00633 1.00000 Uiso C
B5 0.29061 -0.30741 0.66778 0.00633 1.00000 Uiso H
B6 0.28817 -0.50343 0.83861 0.00633 1.00000 Uiso H
B7 0.30289 -0.18407 0.89811 0.00633 1.00000 Uiso C
B8 0.30191 -0.20826 1.03222 0.00633 1.00000 Uiso H
B9 0.30301 0.01155 0.87229 0.00633 1.00000 Uiso H
B10 0.31840 -0.31002 0.83508 0.00633 1.00000 Uiso C
B11 0.31822 -0.50614 0.86081 0.00633 1.00000 Uiso H
B12 0.31932 -0.28704 0.70086 0.00633 1.00000 Uiso H
B13 0.33281 -0.18807 0.92805 0.00633 1.00000 Uiso C
B14 0.33222 -0.21785 1.06197 0.00633 1.00000 Uiso H
B15 0.33293 0.00895 0.90625 0.00633 1.00000 Uiso H
B16 0.34800 -0.31002 0.85677 0.00633 1.00000 Uiso C
B17 0.34782 -0.50704 0.87955 0.00633 1.00000 Uiso H
B18 0.34847 -0.28254 0.72265 0.00633 1.00000 Uiso H
B19 0.36267 -0.19307 0.94414 0.00633 1.00000 Uiso C
B20 0.36233 -0.22186 1.07836 0.00633 1.00000 Uiso H
B21 0.36286 0.00425 0.92225 0.00633 1.00000 Uiso H
B22 0.37773 -0.31602 0.87051 0.00633 1.00000 Uiso C
B23 0.37807 -0.28564 0.73630 0.00633 1.00000 Uiso H
B24 0.37748 -0.51314 0.89113 0.00633 1.00000 Uiso H
B25 0.39169 -0.18485 0.96771 0.00633 1.00000 Uiso C
B26 0.39130 0.03244 0.94629 0.00633 1.00000 Uiso H
B27 0.39143 -0.23408 1.11330 0.00633 1.00000 Uiso H
B28 0.40710 -0.30248 0.89436 0.00633 1.00000 Uiso C
B29 0.40716 -0.52023 0.91397 0.00633 1.00000 Uiso H
B30 0.40827 -0.25063 0.74992 0.00633 1.00000 Uiso H
B31 0.42099 -0.16969 0.99623 0.00633 1.00000 Uiso C
B32 0.42045 0.04809 0.97771 0.00633 1.00000 Uiso H
B33 0.42062 -0.22329 1.14106 0.00633 1.00000 Uiso H
B34 0.43646 -0.28583 0.92345 0.00633 1.00000 Uiso C
B35 0.43652 -0.50392 0.94128 0.00633 1.00000 Uiso H
B36 0.43773 -0.23142 0.77957 0.00633 1.00000 Uiso H
B37 0.45035 -0.15342 1.02557 0.00633 1.00000 Uiso C
B38 0.44981 0.06443 1.00747 0.00633 1.00000 Uiso H
B39 0.44998 -0.20764 1.17028 0.00633 1.00000 Uiso H
B40 0.46582 -0.26846 0.95206 0.00633 1.00000 Uiso C
B41 0.46590 -0.48668 0.96907 0.00633 1.00000 Uiso H
B42 0.46706 -0.21283 0.80837 0.00633 1.00000 Uiso H
B43 0.47971 -0.13642 1.05442 0.00633 1.00000 Uiso C
B44 0.47914 0.08156 1.03716 0.00633 1.00000 Uiso H
B45 0.47936 -0.19183 1.19894 0.00633 1.00000 Uiso H
B46 0.49065 -0.21698 1.00194 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pba A1 2.73137(11) 1_555 ?
Pba A1 2.41983(6) 4_555 ?
Pba B1 2.70935(7) 1_565 ?
Pba B1 2.57987(11) 4_555 ?
Pba B2 2.39870(5) 1_555 ?
A1 Pba 2.73137(11) 1_555 ?
A1 Pba 2.41983(6) 4_554 ?
A1 A2 2.01012(5) 1_555 ?
A1 A3 1.27182(2) 1_555 ?
A1 A4 2.37693(5) 1_555 ?
A2 A1 2.01012(5) 1_555 ?
A2 A3 1.01336(3) 1_555 ?
A2 A4 2.16082(5) 1_555 ?
A2 A7 2.70881(5) 1_555 ?
A3 A1 1.27182(2) 1_555 ?
A3 A2 1.01336(3) 1_555 ?
A3 A4 1.48974(3) 1_555 ?
A3 A7 2.59562(5) 1_555 ?
A4 A1 2.37693(5) 1_555 ?
A4 A2 2.16082(5) 1_555 ?
A4 A3 1.48974(3) 1_555 ?
A4 A7 1.57610(4) 1_555 ?
A4 A10 2.50691(5) 1_555 ?
A7 A2 2.70881(5) 1_555 ?
A7 A3 2.59562(5) 1_555 ?
A7 A4 1.57610(4) 1_555 ?
A7 A10 1.49053(3) 1_555 ?
A7 A13 2.45166(5) 1_555 ?
A10 A4 2.50691(5) 1_555 ?
A10 A7 1.49053(3) 1_555 ?
A10 A13 1.48354(3) 1_555 ?
A10 A16 2.52981(5) 1_555 ?
A13 A7 2.45166(5) 1_555 ?
A13 A10 1.48354(3) 1_555 ?
A13 A16 1.54041(3) 1_555 ?
A13 A19 2.55391(5) 1_555 ?
A16 A10 2.52981(5) 1_555 ?
A16 A13 1.54041(3) 1_555 ?
A16 A19 1.47312(3) 1_555 ?
A16 A22 2.53342(5) 1_555 ?
A19 A13 2.55391(5) 1_555 ?
A19 A16 1.47312(3) 1_555 ?
A19 A22 1.55410(4) 1_555 ?
A19 A25 2.53229(5) 1_555 ?
A22 A16 2.53342(5) 1_555 ?
A22 A19 1.55410(4) 1_555 ?
A22 A25 1.49632(3) 1_555 ?
A22 A28 2.49068(5) 1_555 ?
A25 A19 2.53229(5) 1_555 ?
A25 A22 1.49632(3) 1_555 ?
A25 A28 1.54235(3) 1_555 ?
A25 A31 2.54722(5) 1_555 ?
A28 A22 2.49068(5) 1_555 ?
A28 A25 1.54235(3) 1_555 ?
A28 A31 1.57168(3) 1_555 ?
A28 A34 2.54190(5) 1_555 ?
A31 A25 2.54722(5) 1_555 ?
A31 A28 1.57168(3) 1_555 ?
A31 A34 1.54191(3) 1_555 ?
A31 A37 2.51729(5) 1_555 ?
A34 A28 2.54190(5) 1_555 ?
A34 A31 1.54191(3) 1_555 ?
A34 A37 1.54161(3) 1_555 ?
A34 A40 2.51766(5) 1_555 ?
A37 A31 2.51729(5) 1_555 ?
A37 A34 1.54161(3) 1_555 ?
A37 A40 1.54222(3) 1_555 ?
A37 A43 2.51782(5) 1_555 ?
A40 A34 2.51766(5) 1_555 ?
A40 A37 1.54222(3) 1_555 ?
A40 A43 1.54176(3) 1_555 ?
A43 A37 2.51782(5) 1_555 ?
A43 A40 1.54176(3) 1_555 ?
B1 Pba 2.70935(7) 1_545 ?
B1 Pba 2.57987(11) 4_554 ?
B1 B2 2.21452(6) 1_555 ?
B1 B3 1.25948(3) 1_555 ?
B1 B4 2.33930(4) 1_555 ?
B2 Pba 2.39870(5) 1_555 ?
B2 B1 2.21452(6) 1_555 ?
B2 B3 1.24943(4) 1_555 ?
B2 B4 2.39415(6) 1_555 ?
B2 B7 2.82949(5) 1_555 ?
B3 B1 1.25948(3) 1_555 ?
B3 B2 1.24943(4) 1_555 ?
B3 B4 1.50289(3) 1_555 ?
B3 B7 2.56437(6) 1_555 ?
B4 B1 2.33930(4) 1_555 ?
B4 B2 2.39415(6) 1_555 ?
B4 B3 1.50289(3) 1_555 ?
B4 B7 1.52739(5) 1_555 ?
B4 B10 2.53944(5) 1_555 ?
B7 B2 2.82949(5) 1_555 ?
B7 B3 2.56437(6) 1_555 ?
B7 B4 1.52739(5) 1_555 ?
B7 B10 1.54021(4) 1_555 ?
B7 B13 2.56460(5) 1_555 ?
B10 B4 2.53944(5) 1_555 ?
B10 B7 1.54021(4) 1_555 ?
B10 B13 1.52520(4) 1_555 ?
B10 B16 2.53342(5) 1_555 ?
B13 B7 2.56460(5) 1_555 ?
B13 B10 1.52520(4) 1_555 ?
B13 B16 1.52852(4) 1_555 ?
B13 B19 2.55394(5) 1_555 ?
B16 B10 2.53342(5) 1_555 ?
B16 B13 1.52852(4) 1_555 ?
B16 B19 1.51626(4) 1_555 ?
B16 B22 2.54233(5) 1_555 ?
B19 B13 2.55394(5) 1_555 ?
B19 B16 1.51626(4) 1_555 ?
B19 B22 1.52714(4) 1_555 ?
B19 B25 2.48504(5) 1_555 ?
B22 B16 2.54233(5) 1_555 ?
B22 B19 1.52714(4) 1_555 ?
B22 B25 1.52742(5) 1_555 ?
B22 B28 2.51557(5) 1_555 ?
B25 B19 2.48504(5) 1_555 ?
B25 B22 1.52742(5) 1_555 ?
B25 B28 1.54163(4) 1_555 ?
B25 B31 2.51208(5) 1_555 ?
B28 B22 2.51557(5) 1_555 ?
B28 B25 1.54163(4) 1_555 ?
B28 B31 1.54209(5) 1_555 ?
B28 B34 2.51773(5) 1_555 ?
B31 B25 2.51208(5) 1_555 ?
B31 B28 1.54209(5) 1_555 ?
B31 B34 1.54178(4) 1_555 ?
B31 B37 2.51779(5) 1_555 ?
B34 B28 2.51773(5) 1_555 ?
B34 B31 1.54178(4) 1_555 ?
B34 B37 1.54215(5) 1_555 ?
B34 B40 2.51759(5) 1_555 ?
B37 B31 2.51779(5) 1_555 ?
B37 B34 1.54215(5) 1_555 ?
B37 B40 1.54165(4) 1_555 ?
B37 B43 2.51765(5) 1_555 ?
B40 B34 2.51759(5) 1_555 ?
B40 B37 1.54165(4) 1_555 ?
B40 B43 1.54220(5) 1_555 ?
B43 B37 2.51765(5) 1_555 ?
B43 B40 1.54220(5) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pba A1 96.020(5) 1_555 4_555 ?
A1 Pba B1 83.906(4) 1_555 1_565 ?
A1 Pba B1 168.415(10) 1_555 4_555 ?
A1 Pba B2 89.548(5) 1_555 1_555 ?
A1 Pba B1 176.999(7) 4_555 1_565 ?
A1 Pba B1 78.761(4) 4_555 4_555 ?
A1 Pba B2 92.905(4) 4_555 1_555 ?
B1 Pba B1 100.760(5) 1_565 4_555 ?
B1 Pba B2 84.095(4) 1_565 1_555 ?
B1 Pba B2 80.470(4) 4_555 1_555 ?
Pba A1 Pba 121.915(6) 1_555 4_554 ?
Pba A1 A2 75.637(4) 1_555 1_555 ?
Pba A1 A3 94.010(7) 1_555 1_555 ?
Pba A1 A4 113.883(7) 1_555 1_555 ?
Pba A1 A2 162.265(6) 4_554 1_555 ?
Pba A1 A3 141.545(6) 4_554 1_555 ?
Pba A1 A4 111.125(4) 4_554 1_555 ?
A2 A1 A4 58.300(2) 1_555 1_555 ?
A1 A2 A4 69.376(2) 1_555 1_555 ?
A1 A2 A7 104.032(3) 1_555 1_555 ?
A3 A2 A7 72.757(3) 1_555 1_555 ?
A1 A3 A2 122.795(5) 1_555 1_555 ?
A1 A3 A4 118.582(4) 1_555 1_555 ?
A1 A3 A7 149.077(5) 1_555 1_555 ?
A2 A3 A4 118.117(5) 1_555 1_555 ?
A2 A3 A7 85.350(4) 1_555 1_555 ?
A1 A4 A2 52.324(2) 1_555 1_555 ?
A1 A4 A7 141.759(4) 1_555 1_555 ?
A1 A4 A10 169.754(5) 1_555 1_555 ?
A2 A4 A7 91.552(3) 1_555 1_555 ?
A2 A4 A10 125.591(4) 1_555 1_555 ?
A3 A4 A7 115.664(4) 1_555 1_555 ?
A3 A4 A10 149.667(5) 1_555 1_555 ?
A2 A7 A4 52.883(2) 1_555 1_555 ?
A2 A7 A10 162.459(5) 1_555 1_555 ?
A2 A7 A13 162.502(4) 1_555 1_555 ?
A3 A7 A10 140.748(4) 1_555 1_555 ?
A3 A7 A13 174.272(5) 1_555 1_555 ?
A4 A7 A10 109.635(3) 1_555 1_555 ?
A4 A7 A13 143.630(5) 1_555 1_555 ?
A4 A10 A13 146.911(5) 1_555 1_555 ?
A4 A10 A16 174.180(5) 1_555 1_555 ?
A7 A10 A13 111.044(3) 1_555 1_555 ?
A7 A10 A16 144.913(5) 1_555 1_555 ?
A7 A13 A16 148.055(5) 1_555 1_555 ?
A7 A13 A19 179.088(5) 1_555 1_555 ?
A10 A13 A16 113.551(3) 1_555 1_555 ?
A10 A13 A19 144.695(4) 1_555 1_555 ?
A10 A16 A19 148.240(5) 1_555 1_555 ?
A10 A16 A22 177.202(5) 1_555 1_555 ?
A13 A16 A19 115.859(4) 1_555 1_555 ?
A13 A16 A22 150.037(5) 1_555 1_555 ?
A13 A19 A22 146.445(5) 1_555 1_555 ?
A13 A19 A25 176.674(5) 1_555 1_555 ?
A16 A19 A22 113.597(4) 1_555 1_555 ?
A16 A19 A25 146.614(4) 1_555 1_555 ?
A16 A22 A25 144.275(4) 1_555 1_555 ?
A16 A22 A28 178.130(5) 1_555 1_555 ?
A19 A22 A25 112.213(3) 1_555 1_555 ?
A19 A22 A28 147.769(5) 1_555 1_555 ?
A19 A25 A28 144.711(5) 1_555 1_555 ?
A19 A25 A31 179.499(5) 1_555 1_555 ?
A22 A25 A28 110.093(3) 1_555 1_555 ?
A22 A25 A31 145.572(4) 1_555 1_555 ?
A22 A28 A31 144.092(4) 1_555 1_555 ?
A22 A28 A34 178.719(5) 1_555 1_555 ?
A25 A28 A31 109.763(3) 1_555 1_555 ?
A25 A28 A34 144.652(5) 1_555 1_555 ?
A25 A31 A34 144.185(5) 1_555 1_555 ?
A25 A31 A37 179.458(5) 1_555 1_555 ?
A28 A31 A34 109.446(3) 1_555 1_555 ?
A28 A31 A37 144.719(4) 1_555 1_555 ?
A28 A34 A37 145.110(4) 1_555 1_555 ?
A28 A34 A40 179.594(5) 1_555 1_555 ?
A31 A34 A37 109.445(3) 1_555 1_555 ?
A31 A34 A40 144.726(5) 1_555 1_555 ?
A31 A37 A40 144.734(5) 1_555 1_555 ?
A31 A37 A43 179.895(5) 1_555 1_555 ?
A34 A37 A40 109.453(3) 1_555 1_555 ?
A34 A37 A43 144.719(4) 1_555 1_555 ?
A34 A40 A43 144.721(4) 1_555 1_555 ?
A37 A40 A43 109.456(3) 1_555 1_555 ?
Pba B1 Pba 109.562(6) 1_545 4_554 ?
Pba B1 B2 126.677(5) 1_545 1_555 ?
Pba B1 B3 127.305(6) 1_545 1_555 ?
Pba B1 B4 114.350(4) 1_545 1_555 ?
Pba B1 B2 117.924(7) 4_554 1_555 ?
Pba B1 B3 122.717(9) 4_554 1_555 ?
Pba B1 B4 117.194(7) 4_554 1_555 ?
B2 B1 B4 63.367(2) 1_555 1_555 ?
Pba B2 B1 94.298(4) 1_555 1_555 ?
Pba B2 B3 122.446(5) 1_555 1_555 ?
Pba B2 B4 155.138(5) 1_555 1_555 ?
Pba B2 B7 170.871(4) 1_555 1_555 ?
B1 B2 B4 60.858(2) 1_555 1_555 ?
B1 B2 B7 92.909(3) 1_555 1_555 ?
B3 B2 B7 64.973(3) 1_555 1_555 ?
B1 B3 B2 123.929(5) 1_555 1_555 ?
B1 B3 B4 115.459(4) 1_555 1_555 ?
B1 B3 B7 146.455(6) 1_555 1_555 ?
B2 B3 B4 120.609(5) 1_555 1_555 ?
B2 B3 B7 88.828(3) 1_555 1_555 ?
B1 B4 B2 55.774(2) 1_555 1_555 ?
B1 B4 B7 143.451(5) 1_555 1_555 ?
B1 B4 B10 176.392(5) 1_555 1_555 ?
B2 B4 B7 89.539(3) 1_555 1_555 ?
B2 B4 B10 122.934(4) 1_555 1_555 ?
B3 B4 B7 115.610(4) 1_555 1_555 ?
B3 B4 B10 149.535(4) 1_555 1_555 ?
B2 B7 B4 57.791(3) 1_555 1_555 ?
B2 B7 B10 164.856(5) 1_555 1_555 ?
B2 B7 B13 155.792(4) 1_555 1_555 ?
B3 B7 B10 143.359(4) 1_555 1_555 ?
B3 B7 B13 175.135(5) 1_555 1_555 ?
B4 B7 B10 111.752(4) 1_555 1_555 ?
B4 B7 B13 144.783(6) 1_555 1_555 ?
B4 B10 B13 147.532(6) 1_555 1_555 ?
B4 B10 B16 178.033(5) 1_555 1_555 ?
B7 B10 B13 113.570(4) 1_555 1_555 ?
B7 B10 B16 147.511(5) 1_555 1_555 ?
B7 B13 B16 145.478(5) 1_555 1_555 ?
B7 B13 B19 177.745(5) 1_555 1_555 ?
B10 B13 B16 112.119(4) 1_555 1_555 ?
B10 B13 B19 144.955(5) 1_555 1_555 ?
B10 B16 B19 147.921(5) 1_555 1_555 ?
B10 B16 B22 178.518(5) 1_555 1_555 ?
B13 B16 B19 114.025(4) 1_555 1_555 ?
B13 B16 B22 147.505(5) 1_555 1_555 ?
B13 B19 B22 146.443(5) 1_555 1_555 ?
B13 B19 B25 177.995(5) 1_555 1_555 ?
B16 B19 B22 113.306(4) 1_555 1_555 ?
B16 B19 B25 148.865(5) 1_555 1_555 ?
B16 B22 B25 142.101(5) 1_555 1_555 ?
B16 B22 B28 177.214(5) 1_555 1_555 ?
B19 B22 B25 108.889(4) 1_555 1_555 ?
B19 B22 B28 144.020(5) 1_555 1_555 ?
B19 B25 B28 145.647(5) 1_555 1_555 ?
B19 B25 B31 178.896(5) 1_555 1_555 ?
B22 B25 B28 110.100(4) 1_555 1_555 ?
B22 B25 B31 145.552(6) 1_555 1_555 ?
B22 B28 B31 143.861(6) 1_555 1_555 ?
B22 B28 B34 179.062(5) 1_555 1_555 ?
B25 B28 B31 109.101(4) 1_555 1_555 ?
B25 B28 B34 144.369(5) 1_555 1_555 ?
B25 B31 B34 144.899(5) 1_555 1_555 ?
B25 B31 B37 179.828(5) 1_555 1_555 ?
B28 B31 B34 109.455(4) 1_555 1_555 ?
B28 B31 B37 144.732(6) 1_555 1_555 ?
B28 B34 B37 144.733(6) 1_555 1_555 ?
B28 B34 B40 179.888(5) 1_555 1_555 ?
B31 B34 B37 109.457(4) 1_555 1_555 ?
B31 B34 B40 144.724(5) 1_555 1_555 ?
B31 B37 B40 144.717(5) 1_555 1_555 ?
B31 B37 B43 179.885(5) 1_555 1_555 ?
B34 B37 B40 109.450(4) 1_555 1_555 ?
B34 B37 B43 144.732(6) 1_555 1_555 ?
B34 B40 B43 144.733(6) 1_555 1_555 ?
B37 B40 B43 109.452(4) 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC14
_database_code_depnum_ccdc_archive 'CCDC 1473687'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) myristate'
_chemical_formula_moiety         '(C28 H54 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H54 O4 Pb'
_chemical_formula_weight         661.91
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   80.5448(19)
_cell_length_b                   4.96393(16)
_cell_length_c                   7.2966(3)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.514(3)
_cell_angle_gamma                90.00000
_cell_volume                     2917.22(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    5268
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    10.92
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.507

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99443
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        10.6157
_pd_proc_ls_prof_wR_factor       15.6335
_pd_proc_ls_prof_wR_expected     2.1254

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.6657
_pd_proc_ls_prof_cwR_factor      18.2608
_pd_proc_ls_prof_cwR_expected    2.4825

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            54.1062
_pd_proc_ls_prof_echi2           54.1062

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   7.35
_refine_ls_R_I_factor            7.2463
_refine_ls_number_reflns         5268
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9361
_pd_proc_2theta_range_max        89.9222
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC14_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.24895 0.76011 0.09328 0.00260 1.00000 Uiso Pb
A1 0.26209 0.83990 0.42460 0.00633 1.00000 Uiso O
A2 0.27431 0.53405 0.54587 0.00633 1.00000 Uiso O
A3 0.27492 0.69864 0.45760 0.00633 1.00000 Uiso C
A4 0.29154 0.81107 0.42112 0.00633 1.00000 Uiso C
A5 0.29131 1.00176 0.45074 0.00633 1.00000 Uiso H
A6 0.29369 0.79605 0.29100 0.00633 1.00000 Uiso H
A7 0.30665 0.68062 0.52748 0.00633 1.00000 Uiso C
A8 0.30500 0.69853 0.65879 0.00633 1.00000 Uiso H
A9 0.30731 0.48951 0.49895 0.00633 1.00000 Uiso H
A10 0.32234 0.81707 0.47350 0.00633 1.00000 Uiso C
A11 0.32303 0.81904 0.34050 0.00633 1.00000 Uiso H
A12 0.32213 1.00237 0.51545 0.00633 1.00000 Uiso H
A13 0.33701 0.67760 0.55312 0.00633 1.00000 Uiso C
A14 0.33673 0.48982 0.51445 0.00633 1.00000 Uiso H
A15 0.33627 0.68188 0.68473 0.00633 1.00000 Uiso H
A16 0.35370 0.80105 0.49468 0.00633 1.00000 Uiso C
A17 0.35459 0.78484 0.36217 0.00633 1.00000 Uiso H
A18 0.35347 0.99175 0.52320 0.00633 1.00000 Uiso H
A19 0.36865 0.68264 0.57996 0.00633 1.00000 Uiso C
A20 0.36873 0.49044 0.55283 0.00633 1.00000 Uiso H
A21 0.36791 0.70357 0.71078 0.00633 1.00000 Uiso H
A22 0.38512 0.80909 0.51157 0.00633 1.00000 Uiso C
A23 0.38549 0.79871 0.37877 0.00633 1.00000 Uiso H
A24 0.38541 0.99799 0.54547 0.00633 1.00000 Uiso H
A25 0.40008 0.67063 0.59010 0.00633 1.00000 Uiso C
A26 0.40023 0.48413 0.55113 0.00633 1.00000 Uiso H
A27 0.39962 0.67428 0.72320 0.00633 1.00000 Uiso H
A28 0.41593 0.81533 0.52565 0.00633 1.00000 Uiso C
A29 0.41638 0.80895 0.39404 0.00633 1.00000 Uiso H
A30 0.41570 0.99910 0.56541 0.00633 1.00000 Uiso H
A31 0.43168 0.66922 0.60660 0.00633 1.00000 Uiso C
A32 0.43098 0.66604 0.75570 0.00633 1.00000 Uiso H
A33 0.43239 0.46563 0.55114 0.00633 1.00000 Uiso H
A34 0.44759 0.81486 0.54483 0.00633 1.00000 Uiso C
A35 0.44772 0.82674 0.39568 0.00633 1.00000 Uiso H
A36 0.44806 1.01499 0.60624 0.00633 1.00000 Uiso H
A37 0.46294 0.65812 0.61389 0.00633 1.00000 Uiso C
A38 0.46250 0.64039 0.76267 0.00633 1.00000 Uiso H
A39 0.46323 0.46029 0.54906 0.00633 1.00000 Uiso H
A40 0.47884 0.80886 0.55773 0.00633 1.00000 Uiso C
A41 0.47899 0.83258 0.40924 0.00633 1.00000 Uiso H
A42 0.47930 1.00382 0.62642 0.00633 1.00000 Uiso H
A43 0.48970 0.69457 0.60254 0.00633 1.00000 Uiso H
B1 0.23769 0.37211 0.27270 0.00633 1.00000 Uiso O
B2 0.22464 0.01388 0.33135 0.00633 1.00000 Uiso O
B3 0.22400 0.25675 0.25699 0.00633 1.00000 Uiso C
B4 0.20970 0.34304 0.15351 0.00633 1.00000 Uiso C
B5 0.21171 0.30979 0.02379 0.00633 1.00000 Uiso H
B6 0.20844 0.53607 0.16773 0.00633 1.00000 Uiso H
B7 0.19280 0.20858 0.20222 0.00633 1.00000 Uiso C
B8 0.19325 0.01870 0.17001 0.00633 1.00000 Uiso H
B9 0.19109 0.22169 0.33233 0.00633 1.00000 Uiso H
B10 0.17791 0.33001 0.10589 0.00633 1.00000 Uiso C
B11 0.17718 0.52063 0.13383 0.00633 1.00000 Uiso H
B12 0.17904 0.31171 -0.02641 0.00633 1.00000 Uiso H
B13 0.16229 0.19155 0.16653 0.00633 1.00000 Uiso C
B14 0.16116 0.20706 0.29714 0.00633 1.00000 Uiso H
B15 0.16287 0.00115 0.13492 0.00633 1.00000 Uiso H
B16 0.14651 0.32201 0.06732 0.00633 1.00000 Uiso C
B17 0.14598 0.51342 0.09197 0.00633 1.00000 Uiso H
B18 0.14703 0.29567 -0.06459 0.00633 1.00000 Uiso H
B19 0.13102 0.17852 0.14663 0.00633 1.00000 Uiso C
B20 0.13131 -0.01268 0.11641 0.00633 1.00000 Uiso H
B21 0.13063 0.19844 0.27744 0.00633 1.00000 Uiso H
B22 0.11561 0.31202 0.05537 0.00633 1.00000 Uiso C
B23 0.11613 0.29127 -0.07663 0.00633 1.00000 Uiso H
B24 0.11560 0.50310 0.08301 0.00633 1.00000 Uiso H
B25 0.09901 0.17959 0.12793 0.00633 1.00000 Uiso C
B26 0.09930 -0.01296 0.10646 0.00633 1.00000 Uiso H
B27 0.09825 0.20841 0.25934 0.00633 1.00000 Uiso H
B28 0.08412 0.29180 0.03750 0.00633 1.00000 Uiso C
B29 0.08374 0.48487 0.05953 0.00633 1.00000 Uiso H
B30 0.08471 0.26200 -0.09225 0.00633 1.00000 Uiso H
B31 0.06815 0.15394 0.11669 0.00633 1.00000 Uiso C
B32 0.06894 -0.06329 0.09676 0.00633 1.00000 Uiso H
B33 0.06701 0.20404 0.26153 0.00633 1.00000 Uiso H
B34 0.05249 0.26736 0.02116 0.00633 1.00000 Uiso C
B35 0.05228 0.48588 0.03568 0.00633 1.00000 Uiso H
B36 0.05245 0.20849 -0.12281 0.00633 1.00000 Uiso H
B37 0.03688 0.14481 0.10926 0.00633 1.00000 Uiso C
B38 0.03740 -0.07408 0.09887 0.00633 1.00000 Uiso H
B39 0.03616 0.20908 0.25186 0.00633 1.00000 Uiso H
B40 0.02125 0.25084 0.00946 0.00633 1.00000 Uiso C
B41 0.02105 0.47020 0.01591 0.00633 1.00000 Uiso H
B42 0.02122 0.18061 -0.13213 0.00633 1.00000 Uiso H
B43 0.01020 0.16953 0.07469 0.00633 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 A1 2.65998(11) 1_555 ?
Pb1 A1 2.56915(7) 4_574 ?
Pb1 A2 2.53706(6) 4_564 ?
Pb1 B1 2.50343(7) 1_555 ?
Pb1 B1 2.58590(10) 4_564 ?
A1 Pb1 2.65998(11) 1_555 ?
A1 Pb1 2.56915(7) 4_575 ?
A1 A2 2.01025(6) 1_555 ?
A1 A3 1.27007(3) 1_555 ?
A1 A4 2.37669(6) 1_555 ?
A2 Pb1 2.53706(6) 4_565 ?
A2 A1 2.01025(6) 1_555 ?
A2 A3 1.04178(3) 1_555 ?
A2 A4 2.16055(6) 1_555 ?
A2 A7 2.70898(6) 1_555 ?
A3 A1 1.27007(3) 1_555 ?
A3 A2 1.04178(3) 1_555 ?
A3 A4 1.47670(4) 1_555 ?
A3 A7 2.60309(7) 1_555 ?
A4 A1 2.37669(6) 1_555 ?
A4 A2 2.16055(6) 1_555 ?
A4 A3 1.47670(4) 1_555 ?
A4 A7 1.57665(5) 1_555 ?
A4 A10 2.50682(7) 1_555 ?
A7 A2 2.70898(6) 1_555 ?
A7 A3 2.60309(7) 1_555 ?
A7 A4 1.57665(5) 1_555 ?
A7 A10 1.48991(4) 1_555 ?
A7 A13 2.45084(6) 1_555 ?
A10 A4 2.50682(7) 1_555 ?
A10 A7 1.48991(4) 1_555 ?
A10 A13 1.48346(4) 1_555 ?
A10 A16 2.53045(6) 1_555 ?
A13 A7 2.45084(6) 1_555 ?
A13 A10 1.48346(4) 1_555 ?
A13 A16 1.54100(4) 1_555 ?
A13 A19 2.55430(6) 1_555 ?
A16 A10 2.53045(6) 1_555 ?
A16 A13 1.54100(4) 1_555 ?
A16 A19 1.47282(5) 1_555 ?
A16 A22 2.53290(6) 1_555 ?
A19 A13 2.55430(6) 1_555 ?
A19 A16 1.47282(5) 1_555 ?
A19 A22 1.55390(4) 1_555 ?
A19 A25 2.53262(6) 1_555 ?
A22 A16 2.53290(6) 1_555 ?
A22 A19 1.55390(4) 1_555 ?
A22 A25 1.49674(4) 1_555 ?
A22 A28 2.48296(6) 1_555 ?
A25 A19 2.53262(6) 1_555 ?
A25 A22 1.49674(4) 1_555 ?
A25 A28 1.54194(4) 1_555 ?
A25 A31 2.54697(6) 1_555 ?
A28 A22 2.48296(6) 1_555 ?
A28 A25 1.54194(4) 1_555 ?
A28 A31 1.57186(4) 1_555 ?
A28 A34 2.55261(6) 1_555 ?
A31 A25 2.54697(6) 1_555 ?
A31 A28 1.57186(4) 1_555 ?
A31 A34 1.54216(4) 1_555 ?
A31 A37 2.51849(6) 1_555 ?
A34 A28 2.55261(6) 1_555 ?
A34 A31 1.54216(4) 1_555 ?
A34 A37 1.54165(4) 1_555 ?
A34 A40 2.51809(6) 1_555 ?
A37 A31 2.51849(6) 1_555 ?
A37 A34 1.54165(4) 1_555 ?
A37 A40 1.54184(4) 1_555 ?
A40 A34 2.51809(6) 1_555 ?
A40 A37 1.54184(4) 1_555 ?
B1 Pb1 2.50343(7) 1_555 ?
B1 Pb1 2.58590(10) 4_565 ?
B1 B2 2.11142(6) 1_555 ?
B1 B3 1.24685(3) 1_555 ?
B1 B4 2.41340(8) 1_555 ?
B2 B1 2.11142(6) 1_555 ?
B2 B3 1.32287(4) 1_555 ?
B2 B4 2.40283(7) 1_555 ?
B3 B1 1.24685(3) 1_555 ?
B3 B2 1.32287(4) 1_555 ?
B3 B4 1.43687(5) 1_555 ?
B3 B7 2.55224(7) 1_555 ?
B4 B1 2.41340(8) 1_555 ?
B4 B2 2.40283(7) 1_555 ?
B4 B3 1.43687(5) 1_555 ?
B4 B7 1.55991(4) 1_555 ?
B4 B10 2.58169(7) 1_555 ?
B7 B3 2.55224(7) 1_555 ?
B7 B4 1.55991(4) 1_555 ?
B7 B10 1.51017(5) 1_555 ?
B7 B13 2.47028(6) 1_555 ?
B10 B4 2.58169(7) 1_555 ?
B10 B7 1.51017(5) 1_555 ?
B10 B13 1.50364(4) 1_555 ?
B10 B16 2.54250(7) 1_555 ?
B13 B7 2.47028(6) 1_555 ?
B13 B10 1.50364(4) 1_555 ?
B13 B16 1.59447(5) 1_555 ?
B13 B19 2.52233(6) 1_555 ?
B16 B10 2.54250(7) 1_555 ?
B16 B13 1.59447(5) 1_555 ?
B16 B19 1.55297(4) 1_555 ?
B16 B22 2.49005(6) 1_555 ?
B19 B13 2.52233(6) 1_555 ?
B19 B16 1.55297(4) 1_555 ?
B19 B22 1.55187(5) 1_555 ?
B19 B25 2.58061(6) 1_555 ?
B22 B16 2.49005(6) 1_555 ?
B22 B19 1.55187(5) 1_555 ?
B22 B25 1.58517(4) 1_555 ?
B22 B28 2.54050(6) 1_555 ?
B25 B19 2.58061(6) 1_555 ?
B25 B22 1.58517(4) 1_555 ?
B25 B28 1.47302(5) 1_555 ?
B25 B31 2.48946(6) 1_555 ?
B28 B22 2.54050(6) 1_555 ?
B28 B25 1.47302(5) 1_555 ?
B28 B31 1.57163(4) 1_555 ?
B28 B34 2.55221(6) 1_555 ?
B31 B25 2.48946(6) 1_555 ?
B31 B28 1.57163(4) 1_555 ?
B31 B34 1.54209(5) 1_555 ?
B31 B37 2.51912(6) 1_555 ?
B34 B28 2.55221(6) 1_555 ?
B34 B31 1.54209(5) 1_555 ?
B34 B37 1.54225(5) 1_555 ?
B34 B40 2.51821(6) 1_555 ?
B37 B31 2.51912(6) 1_555 ?
B37 B34 1.54225(5) 1_555 ?
B37 B40 1.54133(5) 1_555 ?
B40 B34 2.51821(6) 1_555 ?
B40 B37 1.54133(5) 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pb1 A1 99.094(6) 1_555 4_574 ?
A1 Pb1 A2 83.993(4) 1_555 4_564 ?
A1 Pb1 B1 77.428(4) 1_555 1_555 ?
A1 Pb1 B1 173.402(10) 1_555 4_564 ?
A1 Pb1 A2 92.514(5) 4_574 4_564 ?
A1 Pb1 B1 176.214(7) 4_574 1_555 ?
A1 Pb1 B1 84.574(4) 4_574 4_564 ?
A2 Pb1 B1 85.664(4) 4_564 1_555 ?
A2 Pb1 B1 90.393(5) 4_564 4_564 ?
B1 Pb1 B1 98.743(6) 1_555 4_564 ?
Pb1 A1 Pb1 112.843(6) 1_555 4_575 ?
Pb1 A1 A2 118.480(8) 1_555 1_555 ?
Pb1 A1 A3 113.987(9) 1_555 1_555 ?
Pb1 A1 A4 111.736(7) 1_555 1_555 ?
Pb1 A1 A2 125.097(6) 4_575 1_555 ?
Pb1 A1 A3 132.362(6) 4_575 1_555 ?
Pb1 A1 A4 117.847(5) 4_575 1_555 ?
A2 A1 A4 58.295(3) 1_555 1_555 ?
Pb1 A2 A1 95.916(5) 4_565 1_555 ?
Pb1 A2 A3 125.320(6) 4_565 1_555 ?
Pb1 A2 A4 160.858(6) 4_565 1_555 ?
Pb1 A2 A7 159.554(5) 4_565 1_555 ?
A1 A2 A4 69.371(3) 1_555 1_555 ?
A1 A2 A7 104.038(4) 1_555 1_555 ?
A3 A2 A7 73.026(4) 1_555 1_555 ?
A1 A3 A2 120.490(5) 1_555 1_555 ?
A1 A3 A4 119.638(5) 1_555 1_555 ?
A1 A3 A7 148.411(7) 1_555 1_555 ?
A2 A3 A4 117.108(5) 1_555 1_555 ?
A2 A3 A7 84.468(4) 1_555 1_555 ?
A1 A4 A2 52.334(2) 1_555 1_555 ?
A1 A4 A7 141.770(6) 1_555 1_555 ?
A1 A4 A10 169.751(6) 1_555 1_555 ?
A2 A4 A7 91.554(4) 1_555 1_555 ?
A2 A4 A10 125.579(5) 1_555 1_555 ?
A3 A4 A7 116.939(5) 1_555 1_555 ?
A3 A4 A10 150.980(6) 1_555 1_555 ?
A2 A7 A4 52.869(3) 1_555 1_555 ?
A2 A7 A10 162.443(6) 1_555 1_555 ?
A2 A7 A13 162.504(6) 1_555 1_555 ?
A3 A7 A10 140.011(6) 1_555 1_555 ?
A3 A7 A13 172.891(6) 1_555 1_555 ?
A4 A7 A10 109.632(5) 1_555 1_555 ?
A4 A7 A13 143.642(7) 1_555 1_555 ?
A4 A10 A13 146.912(7) 1_555 1_555 ?
A4 A10 A16 174.178(6) 1_555 1_555 ?
A7 A10 A13 111.027(5) 1_555 1_555 ?
A7 A10 A16 144.897(6) 1_555 1_555 ?
A7 A13 A16 148.070(6) 1_555 1_555 ?
A7 A13 A19 179.089(6) 1_555 1_555 ?
A10 A13 A16 113.565(5) 1_555 1_555 ?
A10 A13 A19 144.694(6) 1_555 1_555 ?
A10 A16 A19 148.234(7) 1_555 1_555 ?
A10 A16 A22 177.204(6) 1_555 1_555 ?
A13 A16 A19 115.869(5) 1_555 1_555 ?
A13 A16 A22 150.051(6) 1_555 1_555 ?
A13 A19 A22 146.444(6) 1_555 1_555 ?
A13 A19 A25 176.674(6) 1_555 1_555 ?
A16 A19 A22 113.590(5) 1_555 1_555 ?
A16 A19 A25 146.611(6) 1_555 1_555 ?
A16 A22 A25 144.287(6) 1_555 1_555 ?
A16 A22 A28 179.541(6) 1_555 1_555 ?
A19 A22 A25 112.223(5) 1_555 1_555 ?
A19 A22 A28 147.943(6) 1_555 1_555 ?
A19 A25 A28 144.116(6) 1_555 1_555 ?
A19 A25 A31 178.422(6) 1_555 1_555 ?
A22 A25 A28 109.586(4) 1_555 1_555 ?
A22 A25 A31 145.092(6) 1_555 1_555 ?
A22 A28 A31 144.363(6) 1_555 1_555 ?
A22 A28 A34 178.913(6) 1_555 1_555 ?
A25 A28 A31 109.758(4) 1_555 1_555 ?
A25 A28 A34 144.318(6) 1_555 1_555 ?
A25 A31 A34 144.838(6) 1_555 1_555 ?
A25 A31 A37 178.144(6) 1_555 1_555 ?
A28 A31 A34 110.109(4) 1_555 1_555 ?
A28 A31 A37 145.219(6) 1_555 1_555 ?
A28 A34 A37 144.708(6) 1_555 1_555 ?
A28 A34 A40 178.822(6) 1_555 1_555 ?
A31 A34 A37 109.508(4) 1_555 1_555 ?
A31 A34 A40 144.732(6) 1_555 1_555 ?
A31 A37 A40 144.722(6) 1_555 1_555 ?
A34 A37 A40 109.499(4) 1_555 1_555 ?
Pb1 B1 Pb1 122.857(6) 1_555 4_565 ?
Pb1 B1 B2 159.597(7) 1_555 1_555 ?
Pb1 B1 B3 129.012(6) 1_555 1_555 ?
Pb1 B1 B4 101.488(4) 1_555 1_555 ?
Pb1 B1 B2 76.944(4) 4_565 1_555 ?
Pb1 B1 B3 105.623(8) 4_565 1_555 ?
Pb1 B1 B4 129.029(8) 4_565 1_555 ?
B2 B1 B4 63.741(3) 1_555 1_555 ?
B1 B2 B4 64.257(3) 1_555 1_555 ?
B1 B3 B2 110.467(5) 1_555 1_555 ?
B1 B3 B4 127.986(6) 1_555 1_555 ?
B1 B3 B7 157.837(7) 1_555 1_555 ?
B2 B3 B4 121.018(6) 1_555 1_555 ?
B2 B3 B7 90.776(5) 1_555 1_555 ?
B1 B4 B2 52.003(3) 1_555 1_555 ?
B1 B4 B7 139.262(6) 1_555 1_555 ?
B1 B4 B10 166.442(7) 1_555 1_555 ?
B2 B4 B7 91.135(4) 1_555 1_555 ?
B2 B4 B10 123.157(6) 1_555 1_555 ?
B3 B4 B7 116.726(5) 1_555 1_555 ?
B3 B4 B10 148.499(7) 1_555 1_555 ?
B3 B7 B10 144.311(7) 1_555 1_555 ?
B3 B7 B13 175.463(6) 1_555 1_555 ?
B4 B7 B10 114.465(5) 1_555 1_555 ?
B4 B7 B13 149.304(6) 1_555 1_555 ?
B4 B10 B13 143.445(6) 1_555 1_555 ?
B4 B10 B16 178.516(6) 1_555 1_555 ?
B7 B10 B13 110.101(5) 1_555 1_555 ?
B7 B10 B16 146.131(7) 1_555 1_555 ?
B7 B13 B16 145.298(7) 1_555 1_555 ?
B7 B13 B19 177.204(6) 1_555 1_555 ?
B10 B13 B16 110.268(5) 1_555 1_555 ?
B10 B13 B19 146.351(6) 1_555 1_555 ?
B10 B16 B19 140.137(6) 1_555 1_555 ?
B10 B16 B22 175.645(6) 1_555 1_555 ?
B13 B16 B19 106.519(4) 1_555 1_555 ?
B13 B16 B22 143.151(6) 1_555 1_555 ?
B13 B19 B22 143.913(6) 1_555 1_555 ?
B13 B19 B25 178.390(6) 1_555 1_555 ?
B16 B19 B22 106.641(4) 1_555 1_555 ?
B16 B19 B25 141.715(6) 1_555 1_555 ?
B16 B22 B25 147.387(6) 1_555 1_555 ?
B16 B22 B28 178.537(6) 1_555 1_555 ?
B19 B22 B25 110.692(5) 1_555 1_555 ?
B19 B22 B28 143.076(6) 1_555 1_555 ?
B19 B25 B28 146.459(7) 1_555 1_555 ?
B19 B25 B31 176.744(6) 1_555 1_555 ?
B22 B25 B28 112.294(5) 1_555 1_555 ?
B22 B25 B31 148.770(6) 1_555 1_555 ?
B22 B28 B31 144.919(6) 1_555 1_555 ?
B22 B28 B34 179.468(6) 1_555 1_555 ?
B25 B28 B31 109.659(5) 1_555 1_555 ?
B25 B28 B34 144.225(7) 1_555 1_555 ?
B25 B31 B34 143.959(6) 1_555 1_555 ?
B25 B31 B37 177.988(6) 1_555 1_555 ?
B28 B31 B34 110.100(5) 1_555 1_555 ?
B28 B31 B37 145.218(6) 1_555 1_555 ?
B28 B34 B37 144.728(6) 1_555 1_555 ?
B28 B34 B40 178.868(6) 1_555 1_555 ?
B31 B34 B37 109.520(5) 1_555 1_555 ?
B31 B34 B40 144.728(6) 1_555 1_555 ?
B31 B37 B40 144.710(7) 1_555 1_555 ?
B34 B37 B40 109.502(5) 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC10_PolymorphB
_database_code_depnum_ccdc_archive 'CCDC 1473685'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; 'Lead(II) decanoate, polymorph B'
;
_chemical_name_common            'Lead(II) decanoate, polymorph B'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H38 O4 Pb'
_chemical_formula_weight         549.70
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-8.48100 4.23100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   60.021(2)
_cell_length_b                   4.9611(2)
_cell_length_c                   7.2496(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.272(8)
_cell_angle_gamma                90.00000
_cell_volume                     2158.68(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    4441
_cell_measurement_theta_min      0.015
_cell_measurement_theta_max      60.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    4.82
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=0.48
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.691

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;


_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.994100

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'Beamline I711/MAX IV Laboratory'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector                 'area detector'
_diffrn_detector_type            'Pilatus 100K'
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        0
_pd_meas_2theta_range_min        0.01500
_pd_meas_2theta_range_max        73.99100
_pd_meas_2theta_range_inc        0.008000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        6.3646
_pd_proc_ls_prof_wR_factor       9.1302
_pd_proc_ls_prof_wR_expected     2.2045

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.6518
_pd_proc_ls_prof_cwR_factor      13.2652
_pd_proc_ls_prof_cwR_expected    3.2606

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            0.1691
_pd_proc_ls_prof_echi2           0.1643

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   0.405
_refine_ls_R_I_factor            6.3563
_refine_ls_number_reflns         4441
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.0197
_pd_proc_2theta_range_max        73.9957
_pd_proc_2theta_range_inc        0.008000
_pd_proc_wavelength              0.994100

_pd_block_diffractogram_id       PbC10_22

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pb01 0.74763 0.76780 0.09690 0.03810 1.00000 Uani Pb
O1 0.76640 0.83900 0.42400 0.04200 1.00000 Uiso O
O2 0.78290 0.53500 0.04600 0.04300 1.00000 Uiso O
C1 0.78370 0.69900 0.45700 0.03100 1.00000 Uiso C
C2 0.80620 0.81100 0.42100 0.05300 1.00000 Uiso C
H2A 0.80590 1.00120 0.45090 0.06300 1.00000 Uiso H
H2B 0.80910 0.79620 0.29020 0.06300 1.00000 Uiso H
C3 0.82660 0.68100 0.52800 0.04900 1.00000 Uiso C
H3A 0.82440 0.69900 0.66020 0.05900 1.00000 Uiso H
H3B 0.82750 0.49070 0.49940 0.05900 1.00000 Uiso H
C4 0.84770 0.81700 0.47300 0.03300 1.00000 Uiso C
H4A 0.84870 0.81910 0.34000 0.04000 1.00000 Uiso H
H4B 0.84750 1.00180 0.51600 0.04000 1.00000 Uiso H
C5 0.86750 0.67800 0.55300 0.03700 1.00000 Uiso C
H5A 0.86720 0.49100 0.51500 0.04500 1.00000 Uiso H
H5B 0.86660 0.68240 0.68630 0.04500 1.00000 Uiso H
C6 0.89010 0.80100 0.49500 0.04600 1.00000 Uiso C
H6A 0.89130 0.78500 0.36180 0.05500 1.00000 Uiso H
H6B 0.88980 0.99120 0.52380 0.05500 1.00000 Uiso H
C7 0.91020 0.68300 0.58000 0.03800 1.00000 Uiso C
H7A 0.91040 0.49160 0.55360 0.04500 1.00000 Uiso H
H7B 0.90930 0.70400 0.71250 0.04500 1.00000 Uiso H
C8 0.93250 0.80900 0.51200 0.04600 1.00000 Uiso C
H8A 0.93300 0.79880 0.37850 0.05500 1.00000 Uiso H
H8B 0.93290 0.99740 0.54620 0.05500 1.00000 Uiso H
C9 0.95270 0.67100 0.59100 0.05000 1.00000 Uiso C
H9A 0.95290 0.48530 0.55190 0.06000 1.00000 Uiso H
H9B 0.95210 0.67480 0.72500 0.06000 1.00000 Uiso H
C10 0.97450 0.81800 0.52500 0.05000 1.00000 Uiso C
H10A 0.98740 0.72940 0.57590 0.07500 1.00000 Uiso H
H10B 0.97420 1.00130 0.56500 0.07500 1.00000 Uiso H
H10C 0.97510 0.81180 0.39260 0.07500 1.00000 Uiso H
O3 0.73330 0.37200 0.27200 0.05400 1.00000 Uiso O
O4 0.71570 0.01500 0.33100 0.05700 1.00000 Uiso O
C11 0.71490 0.25700 0.25600 0.03800 1.00000 Uiso C
C12 0.69550 0.34300 0.15200 0.03300 1.00000 Uiso C
H12A 0.69830 0.31000 0.02230 0.03900 1.00000 Uiso H
H12B 0.69390 0.53550 0.16710 0.03900 1.00000 Uiso H
C13 0.67270 0.20900 0.20100 0.03600 1.00000 Uiso C
H13A 0.67340 0.01990 0.16940 0.04300 1.00000 Uiso H
H13B 0.67050 0.22220 0.33270 0.04300 1.00000 Uiso H
C14 0.65260 0.33000 0.10400 0.03900 1.00000 Uiso C
H14A 0.65170 0.52010 0.13300 0.04700 1.00000 Uiso H
H14B 0.65420 0.31190 -0.02820 0.04700 1.00000 Uiso H
C15 0.63160 0.19200 0.16500 0.04200 1.00000 Uiso C
H15A 0.63010 0.20760 0.29730 0.05000 1.00000 Uiso H
H15B 0.63240 0.00240 0.13410 0.05000 1.00000 Uiso H
C16 0.61030 0.32200 0.06600 0.04700 1.00000 Uiso C
H16A 0.60960 0.51290 0.09090 0.05700 1.00000 Uiso H
H16B 0.61100 0.29590 -0.06660 0.05700 1.00000 Uiso H
C17 0.58940 0.17900 0.14500 0.04000 1.00000 Uiso C
H17A 0.58980 -0.01140 0.11550 0.04800 1.00000 Uiso H
H17B 0.58890 0.19900 0.27750 0.04800 1.00000 Uiso H
C18 0.56860 0.31200 0.05400 0.05400 1.00000 Uiso C
H18A 0.56930 0.29150 -0.07870 0.06500 1.00000 Uiso H
H18B 0.56860 0.50260 0.08190 0.06500 1.00000 Uiso H
C19 0.54620 0.18000 0.12700 0.06000 1.00000 Uiso C
H19A 0.54660 -0.01170 0.10550 0.07200 1.00000 Uiso H
H19B 0.54520 0.20890 0.25930 0.07200 1.00000 Uiso H
C20 0.52610 0.29000 0.03600 0.08000 1.00000 Uiso C
H20A 0.51290 0.21130 0.08440 0.12000 1.00000 Uiso H
H20B 0.52690 0.26230 -0.09440 0.12000 1.00000 Uiso H
H20C 0.52560 0.48440 0.05830 0.12000 1.00000 Uiso H


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 O1 2.64423 1_555 ?
Pb01 O1 2.58050 4_574 ?
Pb01 O2 2.44108 1_555 ?
Pb01 O3 2.49344 1_555 ?
Pb01 O3 2.59798 4_564 ?
Pb01 O4 2.84393 1_565 ?
O1 Pb01 2.64423 1_555 ?
O1 Pb01 2.58050 4_575 ?
O1 O2 2.27978 4_565 ?
O1 C1 1.27101 1_555 ?
O1 C2 2.39307 1_555 ?
O2 Pb01 2.44108 1_555 ?
O2 O1 2.27978 4_564 ?
O2 C1 1.32913 4_564 ?
O2 C2 2.39489 4_564 ?
O2 C3 2.83695 4_564 ?
C1 O1 1.27101 1_555 ?
C1 O2 1.32913 4_565 ?
C1 C2 1.48457 1_555 ?
C1 C3 2.62496 1_555 ?
C2 O1 2.39307 1_555 ?
C2 O2 2.39489 4_565 ?
C2 C1 1.48457 1_555 ?
C2 C3 1.58363 1_555 ?
C2 C4 2.51764 1_555 ?
C3 O2 2.83695 4_565 ?
C3 C1 2.62496 1_555 ?
C3 C2 1.58363 1_555 ?
C3 C4 1.49094 1_555 ?
C3 C5 2.46073 1_555 ?
C4 C2 2.51764 1_555 ?
C4 C3 1.49094 1_555 ?
C4 C5 1.48919 1_555 ?
C4 C6 2.55035 1_555 ?
C5 C3 2.46073 1_555 ?
C5 C4 1.48919 1_555 ?
C5 C6 1.54744 1_555 ?
C5 C7 2.56954 1_555 ?
C6 C4 2.55035 1_555 ?
C6 C5 1.54744 1_555 ?
C6 C7 1.47337 1_555 ?
C6 C8 2.54759 1_555 ?
C7 C5 2.56954 1_555 ?
C7 C6 1.47337 1_555 ?
C7 C8 1.55933 1_555 ?
C7 C9 2.55245 1_555 ?
C8 C6 2.54759 1_555 ?
C8 C7 1.55933 1_555 ?
C8 C9 1.50337 1_555 ?
C8 C10 2.52259 1_555 ?
C9 C7 2.55245 1_555 ?
C9 C8 1.50337 1_555 ?
C9 C10 1.57442 1_555 ?
C10 C8 2.52259 1_555 ?
C10 C9 1.57442 1_555 ?
O3 Pb01 2.49344 1_555 ?
O3 Pb01 2.59798 4_565 ?
O3 O4 2.10712 1_555 ?
O3 C11 1.24796 1_555 ?
O3 C12 2.43027 1_555 ?
O4 Pb01 2.84393 1_545 ?
O4 O3 2.10712 1_555 ?
O4 C11 1.31874 1_555 ?
O4 C12 2.40560 1_555 ?
C11 O3 1.24796 1_555 ?
C11 O4 1.31874 1_555 ?
C11 C12 1.44844 1_555 ?
C11 C13 2.57324 1_555 ?
C12 O3 2.43027 1_555 ?
C12 O4 2.40560 1_555 ?
C12 C11 1.44844 1_555 ?
C12 C13 1.56380 1_555 ?
C12 C14 2.59747 1_555 ?
C13 C11 2.57324 1_555 ?
C13 C12 1.56380 1_555 ?
C13 C14 1.51732 1_555 ?
C13 C15 2.48083 1_555 ?
C14 C12 2.59747 1_555 ?
C14 C13 1.51732 1_555 ?
C14 C15 1.50276 1_555 ?
C14 C16 2.55279 1_555 ?
C15 C13 2.48083 1_555 ?
C15 C14 1.50276 1_555 ?
C15 C16 1.59899 1_555 ?
C15 C17 2.53716 1_555 ?
C16 C14 2.55279 1_555 ?
C16 C15 1.59899 1_555 ?
C16 C17 1.55297 1_555 ?
C16 C18 2.50446 1_555 ?
C17 C15 2.53716 1_555 ?
C17 C16 1.55297 1_555 ?
C17 C18 1.55607 1_555 ?
C17 C19 2.59557 1_555 ?
C18 C16 2.50446 1_555 ?
C18 C17 1.55607 1_555 ?
C18 C19 1.58848 1_555 ?
C18 C20 2.55594 1_555 ?
C19 C17 2.59557 1_555 ?
C19 C18 1.58848 1_555 ?
C19 C20 1.47680 1_555 ?
C20 C18 2.55594 1_555 ?
C20 C19 1.47680 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb01 O1 98.59799 1_555 4_574 ?
O1 Pb01 O2 80.36729 1_555 1_555 ?
O1 Pb01 O3 78.18021 1_555 1_555 ?
O1 Pb01 O3 170.58900 1_555 4_564 ?
O1 Pb01 O4 72.10182 1_555 1_565 ?
O1 Pb01 O2 84.45147 4_574 1_555 ?
O1 Pb01 O3 174.29161 4_574 1_555 ?
O1 Pb01 O3 84.53950 4_574 4_564 ?
O1 Pb01 O4 105.12215 4_574 1_565 ?
O2 Pb01 O3 90.33513 1_555 1_555 ?
O2 Pb01 O3 91.16068 1_555 4_564 ?
O2 Pb01 O4 151.83188 1_555 1_565 ?
O3 Pb01 O3 97.92138 1_555 4_564 ?
O3 Pb01 O4 78.50577 1_555 1_565 ?
O3 Pb01 O4 115.78642 4_564 1_565 ?
Pb01 O1 Pb01 110.57692 1_555 4_575 ?
Pb01 O1 O2 114.93861 1_555 4_565 ?
Pb01 O1 C1 116.10502 1_555 1_555 ?
Pb01 O1 C2 113.90186 1_555 1_555 ?
Pb01 O1 O2 128.07094 4_575 4_565 ?
Pb01 O1 C1 132.82913 4_575 1_555 ?
Pb01 O1 C2 119.10542 4_575 1_555 ?
O2 O1 C2 61.60600 4_565 1_555 ?
Pb01 O2 O1 93.91489 1_555 4_564 ?
Pb01 O2 C1 121.33077 1_555 4_564 ?
Pb01 O2 C2 154.78215 1_555 4_564 ?
Pb01 O2 C3 171.22838 1_555 4_564 ?
O1 O2 C2 61.52563 4_564 4_564 ?
O1 O2 C3 94.28722 4_564 4_564 ?
C1 O2 C3 67.18316 4_564 4_564 ?
O1 C1 O2 122.49973 1_555 4_565 ?
O1 C1 C2 120.35875 1_555 1_555 ?
O1 C1 C3 148.78596 1_555 1_555 ?
O2 C1 C2 116.56631 4_565 1_555 ?
O2 C1 C3 84.99527 4_565 1_555 ?
O1 C2 O2 56.86838 1_555 4_565 ?
O1 C2 C3 142.06516 1_555 1_555 ?
O1 C2 C4 170.03079 1_555 1_555 ?
O2 C2 C3 88.52617 4_565 1_555 ?
O2 C2 C4 122.06727 4_565 1_555 ?
C1 C2 C3 117.60206 1_555 1_555 ?
C1 C2 C4 151.43491 1_555 1_555 ?
O2 C3 C2 57.55406 4_565 1_555 ?
O2 C3 C4 165.91626 4_565 1_555 ?
O2 C3 C5 156.42999 4_565 1_555 ?
C1 C3 C4 139.98241 1_555 1_555 ?
C1 C3 C5 172.73160 1_555 1_555 ?
C2 C3 C4 109.90556 1_555 1_555 ?
C2 C3 C5 143.83157 1_555 1_555 ?
C2 C4 C5 147.13864 1_555 1_555 ?
C2 C4 C6 174.40508 1_555 1_555 ?
C3 C4 C5 111.32169 1_555 1_555 ?
C3 C4 C6 144.86635 1_555 1_555 ?
C3 C5 C6 148.54800 1_555 1_555 ?
C3 C5 C7 179.08914 1_555 1_555 ?
C4 C5 C6 114.23768 1_555 1_555 ?
C4 C5 C7 144.98738 1_555 1_555 ?
C4 C6 C7 148.57883 1_555 1_555 ?
C4 C6 C8 177.20293 1_555 1_555 ?
C5 C6 C7 116.53568 1_555 1_555 ?
C5 C6 C8 150.42844 1_555 1_555 ?
C5 C7 C8 146.83586 1_555 1_555 ?
C5 C7 C9 176.80428 1_555 1_555 ?
C6 C7 C8 114.25902 1_555 1_555 ?
C6 C7 C9 146.98680 1_555 1_555 ?
C6 C8 C9 144.58344 1_555 1_555 ?
C6 C8 C10 179.35593 1_555 1_555 ?
C7 C8 C9 112.88643 1_555 1_555 ?
C7 C8 C10 148.69431 1_555 1_555 ?
C7 C9 C10 144.25108 1_555 1_555 ?
C8 C9 C10 110.07082 1_555 1_555 ?
Pb01 O3 Pb01 123.93698 1_555 4_565 ?
Pb01 O3 O4 160.00824 1_555 1_555 ?
Pb01 O3 C11 128.31221 1_555 1_555 ?
Pb01 O3 C12 100.84039 1_555 1_555 ?
Pb01 O3 O4 75.86012 4_565 1_555 ?
Pb01 O3 C11 104.55145 4_565 1_555 ?
Pb01 O3 C12 127.82348 4_565 1_555 ?
O4 O3 C12 63.56618 1_555 1_555 ?
Pb01 O4 O3 84.34258 1_545 1_555 ?
Pb01 O4 C11 99.78006 1_545 1_555 ?
Pb01 O4 C12 108.00616 1_545 1_555 ?
O3 O4 C12 64.77364 1_555 1_555 ?
O3 C11 O4 110.32862 1_555 1_555 ?
O3 C11 C12 128.50563 1_555 1_555 ?
O3 C11 C13 157.92537 1_555 1_555 ?
O4 C11 C12 120.68991 1_555 1_555 ?
O4 C11 C13 90.77505 1_555 1_555 ?
O3 C12 O4 51.66019 1_555 1_555 ?
O3 C12 C13 139.49268 1_555 1_555 ?
O3 C12 C14 166.55482 1_555 1_555 ?
O4 C12 C13 91.67641 1_555 1_555 ?
O4 C12 C14 123.52058 1_555 1_555 ?
C11 C12 C13 117.30534 1_555 1_555 ?
C11 C12 C14 148.91205 1_555 1_555 ?
C11 C13 C14 144.59537 1_555 1_555 ?
C11 C13 C15 175.55768 1_555 1_555 ?
C12 C13 C14 114.91419 1_555 1_555 ?
C12 C13 C15 149.46953 1_555 1_555 ?
C12 C14 C15 143.53322 1_555 1_555 ?
C12 C14 C16 178.40382 1_555 1_555 ?
C13 C14 C15 110.45873 1_555 1_555 ?
C13 C14 C16 146.30853 1_555 1_555 ?
C13 C15 C16 145.69211 1_555 1_555 ?
C13 C15 C17 177.19301 1_555 1_555 ?
C14 C15 C16 110.73804 1_555 1_555 ?
C14 C15 C17 146.43576 1_555 1_555 ?
C14 C16 C17 140.53313 1_555 1_555 ?
C14 C16 C18 175.78899 1_555 1_555 ?
C15 C16 C17 107.20091 1_555 1_555 ?
C15 C16 C18 143.54904 1_555 1_555 ?
C15 C17 C18 144.30841 1_555 1_555 ?
C15 C17 C19 178.38432 1_555 1_555 ?
C16 C17 C18 107.32473 1_555 1_555 ?
C16 C17 C19 142.09903 1_555 1_555 ?
C16 C18 C19 147.55244 1_555 1_555 ?
C16 C18 C20 178.38699 1_555 1_555 ?
C17 C18 C19 111.25764 1_555 1_555 ?
C17 C18 C20 143.32629 1_555 1_555 ?
C17 C19 C20 146.81737 1_555 1_555 ?
C18 C19 C20 112.93919 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC11
_database_code_depnum_ccdc_archive 'CCDC 1473797'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) undecanoate'
_chemical_formula_moiety         '(C22 H42 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H42 O4 Pb'
_chemical_formula_weight         577.76
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81800 8.50500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   65.15169
_cell_length_b                   4.97107
_cell_length_c                   7.27081
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.49839
_cell_angle_gamma                90.00000
_cell_volume                     2354.73267
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions 


# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    13.44
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.630
#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99443
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        7.7271
_pd_proc_ls_prof_wR_factor       11.3264
_pd_proc_ls_prof_wR_expected     2.8069

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.6547
_pd_proc_ls_prof_cwR_factor      14.0102
_pd_proc_ls_prof_cwR_expected    3.4720

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            16.2833
_pd_proc_ls_prof_echi2           16.2833

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   4.04
_refine_ls_R_I_factor            6.7044
_refine_ls_number_reflns         4524
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9710
_pd_proc_2theta_range_max        89.9571
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC11_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pba 0.24815 0.26773 0.97411 0.00252 1.00000 Uiso Pb
A1 0.23470 0.11900 0.63270 0.00633 1.00000 Uiso O
A2 0.21897 0.45614 0.69013 0.00633 1.00000 Uiso O
A3 0.21875 0.26588 0.64008 0.00633 1.00000 Uiso C
A4 0.19845 0.14210 0.59695 0.00633 1.00000 Uiso C
A5 0.19836 -0.03275 0.65653 0.00633 1.00000 Uiso H
A6 0.19679 0.11154 0.46598 0.00633 1.00000 Uiso H
A7 0.17913 0.30349 0.66526 0.00633 1.00000 Uiso C
A8 0.18016 0.33159 0.79739 0.00633 1.00000 Uiso H
A9 0.17868 0.47907 0.60628 0.00633 1.00000 Uiso H
A10 0.16008 0.15048 0.61984 0.00633 1.00000 Uiso C
A11 0.16023 0.10262 0.49016 0.00633 1.00000 Uiso H
A12 0.15988 -0.01489 0.69053 0.00633 1.00000 Uiso H
A13 0.14151 0.31146 0.66111 0.00633 1.00000 Uiso C
A14 0.14231 0.48042 0.59370 0.00633 1.00000 Uiso H
A15 0.14143 0.35278 0.79049 0.00633 1.00000 Uiso H
A16 0.12128 0.16940 0.60832 0.00633 1.00000 Uiso C
A17 0.12119 0.13933 0.47602 0.00633 1.00000 Uiso H
A18 0.12120 -0.00583 0.66684 0.00633 1.00000 Uiso H
A19 0.10231 0.31187 0.65822 0.00633 1.00000 Uiso C
A20 0.10256 0.48905 0.60096 0.00633 1.00000 Uiso H
A21 0.10222 0.33675 0.78949 0.00633 1.00000 Uiso H
A22 0.08242 0.16349 0.59645 0.00633 1.00000 Uiso C
A23 0.08297 0.12773 0.46528 0.00633 1.00000 Uiso H
A24 0.08166 -0.00821 0.65941 0.00633 1.00000 Uiso H
A25 0.06350 0.32308 0.63654 0.00633 1.00000 Uiso C
A26 0.06376 0.49064 0.56863 0.00633 1.00000 Uiso H
A27 0.06306 0.36548 0.76701 0.00633 1.00000 Uiso H
A28 0.04424 0.16554 0.57497 0.00633 1.00000 Uiso C
A29 0.04504 0.12993 0.44521 0.00633 1.00000 Uiso H
A30 0.04360 -0.00095 0.64089 0.00633 1.00000 Uiso H
A31 0.02449 0.33772 0.61274 0.00633 1.00000 Uiso C
A32 0.02386 0.38815 0.75848 0.00633 1.00000 Uiso H
A33 0.02476 0.51865 0.52802 0.00633 1.00000 Uiso H
A34 0.01081 0.22632 0.57110 0.00633 1.00000 Uiso H
B1 0.26569 -0.31700 0.79060 0.00633 1.00000 Uiso O
B2 0.28029 0.04321 0.91414 0.00633 1.00000 Uiso O
B3 0.28121 -0.18230 0.83877 0.00633 1.00000 Uiso C
B4 0.30158 -0.31202 0.80154 0.00633 1.00000 Uiso C
B5 0.30399 -0.30743 0.66736 0.00633 1.00000 Uiso H
B6 0.30075 -0.50310 0.83877 0.00633 1.00000 Uiso H
B7 0.32005 -0.18430 0.89848 0.00633 1.00000 Uiso C
B8 0.31874 -0.20845 1.03305 0.00633 1.00000 Uiso H
B9 0.32021 0.01097 0.87257 0.00633 1.00000 Uiso H
B10 0.34041 -0.31004 0.83523 0.00633 1.00000 Uiso C
B11 0.34017 -0.50581 0.86105 0.00633 1.00000 Uiso H
B12 0.34164 -0.28709 0.70056 0.00633 1.00000 Uiso H
B13 0.35930 -0.18830 0.92852 0.00633 1.00000 Uiso C
B14 0.35850 -0.21803 1.06289 0.00633 1.00000 Uiso H
B15 0.35947 0.00837 0.90664 0.00633 1.00000 Uiso H
B16 0.37925 -0.31004 0.85699 0.00633 1.00000 Uiso C
B17 0.37900 -0.50671 0.87985 0.00633 1.00000 Uiso H
B18 0.37989 -0.28260 0.72242 0.00633 1.00000 Uiso H
B19 0.39847 -0.19329 0.94467 0.00633 1.00000 Uiso C
B20 0.39800 -0.22202 1.07934 0.00633 1.00000 Uiso H
B21 0.39872 0.00368 0.92270 0.00633 1.00000 Uiso H
B22 0.41824 -0.31603 0.87078 0.00633 1.00000 Uiso C
B23 0.41872 -0.28570 0.73611 0.00633 1.00000 Uiso H
B24 0.41791 -0.51280 0.89147 0.00633 1.00000 Uiso H
B25 0.43654 -0.18509 0.96832 0.00633 1.00000 Uiso C
B26 0.43604 0.03183 0.94682 0.00633 1.00000 Uiso H
B27 0.43617 -0.23422 1.11440 0.00633 1.00000 Uiso H
B28 0.45677 -0.30250 0.89472 0.00633 1.00000 Uiso C
B29 0.45685 -0.51988 0.91439 0.00633 1.00000 Uiso H
B30 0.45833 -0.25074 0.74978 0.00633 1.00000 Uiso H
B31 0.47524 -0.17294 0.99495 0.00633 1.00000 Uiso C
B32 0.47466 0.04467 0.97725 0.00633 1.00000 Uiso H
B33 0.47493 -0.22754 1.14014 0.00633 1.00000 Uiso H
B34 0.48946 -0.25132 0.93812 0.00633 1.00000 Uiso H


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pba A1 2.72739 1_555 ?
Pba A1 2.41058 4_555 ?
Pba A2 2.83149 4_565 ?
Pba B1 2.71554 1_565 ?
Pba B1 2.57204 4_555 ?
Pba B2 2.41587 1_555 ?
A1 Pba 2.72739 1_555 ?
A1 Pba 2.41058 4_554 ?
A1 A2 2.01020 1_555 ?
A1 A3 1.27004 1_555 ?
A1 A4 2.37654 1_555 ?
A2 Pba 2.83149 4_564 ?
A2 A1 2.01020 1_555 ?
A2 A3 1.04176 1_555 ?
A2 A4 2.16048 1_555 ?
A2 A7 2.70882 1_555 ?
A3 A1 1.27004 1_555 ?
A3 A2 1.04176 1_555 ?
A3 A4 1.47659 1_555 ?
A3 A7 2.60289 1_555 ?
A4 A1 2.37654 1_555 ?
A4 A2 2.16048 1_555 ?
A4 A3 1.47659 1_555 ?
A4 A7 1.57658 1_555 ?
A4 A10 2.50719 1_555 ?
A7 A2 2.70882 1_555 ?
A7 A3 2.60289 1_555 ?
A7 A4 1.57658 1_555 ?
A7 A10 1.49027 1_555 ?
A7 A13 2.45125 1_555 ?
A10 A4 2.50719 1_555 ?
A10 A7 1.49027 1_555 ?
A10 A13 1.48342 1_555 ?
A10 A16 2.53029 1_555 ?
A13 A7 2.45125 1_555 ?
A13 A10 1.48342 1_555 ?
A13 A16 1.54091 1_555 ?
A13 A19 2.55385 1_555 ?
A16 A10 2.53029 1_555 ?
A16 A13 1.54091 1_555 ?
A16 A19 1.47260 1_555 ?
A16 A22 2.53269 1_555 ?
A19 A13 2.55385 1_555 ?
A19 A16 1.47260 1_555 ?
A19 A22 1.55400 1_555 ?
A19 A25 2.53269 1_555 ?
A22 A16 2.53269 1_555 ?
A22 A19 1.55400 1_555 ?
A22 A25 1.49669 1_555 ?
A22 A28 2.49105 1_555 ?
A25 A19 2.53269 1_555 ?
A25 A22 1.49669 1_555 ?
A25 A28 1.54225 1_555 ?
A25 A31 2.54699 1_555 ?
A28 A22 2.49105 1_555 ?
A28 A25 1.54225 1_555 ?
A28 A31 1.57158 1_555 ?
A31 A25 2.54699 1_555 ?
A31 A28 1.57158 1_555 ?
B1 Pba 2.71554 1_545 ?
B1 Pba 2.57204 4_554 ?
B1 B2 2.21430 1_555 ?
B1 B3 1.25988 1_555 ?
B1 B4 2.33909 1_555 ?
B2 Pba 2.41587 1_555 ?
B2 B1 2.21430 1_555 ?
B2 B3 1.24947 1_555 ?
B2 B4 2.39422 1_555 ?
B2 B7 2.82976 1_555 ?
B3 B1 1.25988 1_555 ?
B3 B2 1.24947 1_555 ?
B3 B4 1.50221 1_555 ?
B3 B7 2.56376 1_555 ?
B4 B1 2.33909 1_555 ?
B4 B2 2.39422 1_555 ?
B4 B3 1.50221 1_555 ?
B4 B7 1.52748 1_555 ?
B4 B10 2.53957 1_555 ?
B7 B2 2.82976 1_555 ?
B7 B3 2.56376 1_555 ?
B7 B4 1.52748 1_555 ?
B7 B10 1.54025 1_555 ?
B7 B13 2.56470 1_555 ?
B10 B4 2.53957 1_555 ?
B10 B7 1.54025 1_555 ?
B10 B13 1.52527 1_555 ?
B10 B16 2.53406 1_555 ?
B13 B7 2.56470 1_555 ?
B13 B10 1.52527 1_555 ?
B13 B16 1.52902 1_555 ?
B13 B19 2.55379 1_555 ?
B16 B10 2.53406 1_555 ?
B16 B13 1.52902 1_555 ?
B16 B19 1.51572 1_555 ?
B16 B22 2.54154 1_555 ?
B19 B13 2.55379 1_555 ?
B19 B16 1.51572 1_555 ?
B19 B22 1.52709 1_555 ?
B19 B25 2.48512 1_555 ?
B22 B16 2.54154 1_555 ?
B22 B19 1.52709 1_555 ?
B22 B25 1.52757 1_555 ?
B22 B28 2.51571 1_555 ?
B25 B19 2.48512 1_555 ?
B25 B22 1.52757 1_555 ?
B25 B28 1.54158 1_555 ?
B25 B31 2.52783 1_555 ?
B28 B22 2.51571 1_555 ?
B28 B25 1.54158 1_555 ?
B28 B31 1.54230 1_555 ?
B31 B25 2.52783 1_555 ?
B31 B28 1.54230 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pba A1 95.96462 1_555 4_555 ?
A1 Pba A2 115.10776 1_555 4_565 ?
A1 Pba B1 83.80730 1_555 1_565 ?
A1 Pba B1 167.64359 1_555 4_555 ?
A1 Pba B2 89.00414 1_555 1_555 ?
A1 Pba A2 82.68414 4_555 4_565 ?
A1 Pba B1 176.00551 4_555 1_565 ?
A1 Pba B1 78.96062 4_555 4_555 ?
A1 Pba B2 92.12919 4_555 1_555 ?
A2 Pba B1 101.03864 4_565 1_565 ?
A2 Pba B1 75.68744 4_565 4_555 ?
A2 Pba B2 155.68266 4_565 1_555 ?
B1 Pba B1 100.46342 1_565 4_555 ?
B1 Pba B2 83.88086 1_565 1_555 ?
B1 Pba B2 80.00370 4_555 1_555 ?
Pba A1 Pba 122.43184 1_555 4_554 ?
Pba A1 A2 75.24295 1_555 1_555 ?
Pba A1 A3 96.55592 1_555 1_555 ?
Pba A1 A4 113.42631 1_555 1_555 ?
Pba A1 A2 162.24512 4_554 1_555 ?
Pba A1 A3 138.77330 4_554 1_555 ?
Pba A1 A4 110.56451 4_554 1_555 ?
A2 A1 A4 58.29662 1_555 1_555 ?
Pba A2 A1 86.73093 4_564 1_555 ?
Pba A2 A3 102.38637 4_564 1_555 ?
Pba A2 A4 126.36885 4_564 1_555 ?
Pba A2 A7 138.27766 4_564 1_555 ?
A1 A2 A4 69.36805 1_555 1_555 ?
A1 A2 A7 104.03603 1_555 1_555 ?
A3 A2 A7 73.02283 1_555 1_555 ?
A1 A3 A2 120.48981 1_555 1_555 ?
A1 A3 A4 119.63499 1_555 1_555 ?
A1 A3 A7 148.41045 1_555 1_555 ?
A2 A3 A4 117.11269 1_555 1_555 ?
A2 A3 A7 84.47060 1_555 1_555 ?
A1 A4 A2 52.33534 1_555 1_555 ?
A1 A4 A7 141.76869 1_555 1_555 ?
A1 A4 A10 169.75032 1_555 1_555 ?
A2 A4 A7 91.55157 1_555 1_555 ?
A2 A4 A10 125.57818 1_555 1_555 ?
A3 A4 A7 116.93581 1_555 1_555 ?
A3 A4 A10 150.97783 1_555 1_555 ?
A2 A7 A4 52.87089 1_555 1_555 ?
A2 A7 A10 162.45345 1_555 1_555 ?
A2 A7 A13 162.50314 1_555 1_555 ?
A3 A7 A10 140.02168 1_555 1_555 ?
A3 A7 A13 172.89024 1_555 1_555 ?
A4 A7 A10 109.64137 1_555 1_555 ?
A4 A7 A13 143.64058 1_555 1_555 ?
A4 A10 A13 146.91159 1_555 1_555 ?
A4 A10 A16 174.17685 1_555 1_555 ?
A7 A10 A13 111.03778 1_555 1_555 ?
A7 A10 A16 144.90851 1_555 1_555 ?
A7 A13 A16 148.06705 1_555 1_555 ?
A7 A13 A19 179.08957 1_555 1_555 ?
A10 A13 A16 113.56197 1_555 1_555 ?
A10 A13 A19 144.69563 1_555 1_555 ?
A10 A16 A19 148.22330 1_555 1_555 ?
A10 A16 A22 177.20502 1_555 1_555 ?
A13 A16 A19 115.85636 1_555 1_555 ?
A13 A16 A22 150.04706 1_555 1_555 ?
A13 A19 A22 146.44415 1_555 1_555 ?
A13 A19 A25 176.67303 1_555 1_555 ?
A16 A19 A22 113.58236 1_555 1_555 ?
A16 A19 A25 146.59940 1_555 1_555 ?
A16 A22 A25 144.28928 1_555 1_555 ?
A16 A22 A28 178.12820 1_555 1_555 ?
A19 A22 A25 112.22565 1_555 1_555 ?
A19 A22 A28 147.76964 1_555 1_555 ?
A19 A25 A28 144.70927 1_555 1_555 ?
A19 A25 A31 179.50189 1_555 1_555 ?
A22 A25 A28 110.10336 1_555 1_555 ?
A22 A25 A31 145.58484 1_555 1_555 ?
A22 A28 A31 144.08913 1_555 1_555 ?
A25 A28 A31 109.75877 1_555 1_555 ?
Pba B1 Pba 109.04968 1_545 4_554 ?
Pba B1 B2 126.62348 1_545 1_555 ?
Pba B1 B3 127.41569 1_545 1_555 ?
Pba B1 B4 114.59265 1_545 1_555 ?
Pba B1 B2 118.15594 4_554 1_555 ?
Pba B1 B3 123.18653 4_554 1_555 ?
Pba B1 B4 117.75272 4_554 1_555 ?
B2 B1 B4 63.37612 1_555 1_555 ?
Pba B2 B1 94.40768 1_555 1_555 ?
Pba B2 B3 122.58967 1_555 1_555 ?
Pba B2 B4 155.24365 1_555 1_555 ?
Pba B2 B7 170.78654 1_555 1_555 ?
B1 B2 B4 60.85379 1_555 1_555 ?
B1 B2 B7 92.90302 1_555 1_555 ?
B3 B2 B7 64.93436 1_555 1_555 ?
B1 B3 B2 123.87078 1_555 1_555 ?
B1 B3 B4 115.46281 1_555 1_555 ?
B1 B3 B7 146.47122 1_555 1_555 ?
B2 B3 B4 120.66351 1_555 1_555 ?
B2 B3 B7 88.86859 1_555 1_555 ?
B1 B4 B2 55.77008 1_555 1_555 ?
B1 B4 B7 143.45425 1_555 1_555 ?
B1 B4 B10 176.39348 1_555 1_555 ?
B2 B4 B7 89.54580 1_555 1_555 ?
B2 B4 B10 122.93998 1_555 1_555 ?
B3 B4 B7 115.60111 1_555 1_555 ?
B3 B4 B10 149.52446 1_555 1_555 ?
B2 B7 B4 57.78585 1_555 1_555 ?
B2 B7 B10 164.85428 1_555 1_555 ?
B2 B7 B13 155.79631 1_555 1_555 ?
B3 B7 B10 143.35504 1_555 1_555 ?
B3 B7 B13 175.13152 1_555 1_555 ?
B4 B7 B10 111.75294 1_555 1_555 ?
B4 B7 B13 144.78462 1_555 1_555 ?
B4 B10 B13 147.53197 1_555 1_555 ?
B4 B10 B16 178.03159 1_555 1_555 ?
B7 B10 B13 113.57007 1_555 1_555 ?
B7 B10 B16 147.51022 1_555 1_555 ?
B7 B13 B16 145.48820 1_555 1_555 ?
B7 B13 B19 177.74745 1_555 1_555 ?
B10 B13 B16 112.12978 1_555 1_555 ?
B10 B13 B19 144.95665 1_555 1_555 ?
B10 B16 B19 147.90283 1_555 1_555 ?
B10 B16 B22 178.52090 1_555 1_555 ?
B13 B16 B19 114.01721 1_555 1_555 ?
B13 B16 B22 147.51448 1_555 1_555 ?
B13 B19 B22 146.43869 1_555 1_555 ?
B13 B19 B25 177.99651 1_555 1_555 ?
B16 B19 B22 113.28566 1_555 1_555 ?
B16 B19 B25 148.84761 1_555 1_555 ?
B16 B22 B25 142.10463 1_555 1_555 ?
B16 B22 B28 177.21272 1_555 1_555 ?
B19 B22 B25 108.88856 1_555 1_555 ?
B19 B22 B28 144.01491 1_555 1_555 ?
B19 B25 B28 145.64943 1_555 1_555 ?
B19 B25 B31 179.39607 1_555 1_555 ?
B22 B25 B28 110.10445 1_555 1_555 ?
B22 B25 B31 145.05530 1_555 1_555 ?
B22 B28 B31 144.86919 1_555 1_555 ?
B25 B28 B31 110.10844 1_555 1_555 ?
_exptl_crystal_colour            colorless
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbC18
_database_code_depnum_ccdc_archive 'CCDC 1473691'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_chemical_name_common            'Lead(II) stearate'
_chemical_formula_moiety         '(C36 H70 Pb1 O4)n'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C36 H70 O4 Pb'
_chemical_formula_weight         774.1386
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81900 8.49700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2

_cell_length_a                   100.8473(19)
_cell_length_b                   4.95888(18)
_cell_length_c                   7.3030(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.488(4)
_cell_angle_gamma                90.00000
_cell_volume                     3652.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    6618
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      90.0
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    8.81
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=0.88
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.408

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_measurement_method       '2θ scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            X'Celerator
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5326
_pd_meas_2theta_range_min        1.00836
_pd_meas_2theta_range_max        89.99586
_pd_meas_2theta_range_inc        0.016711

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.8817
_pd_proc_ls_prof_wR_factor       16.4515
_pd_proc_ls_prof_wR_expected     1.3861

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       10.4277
_pd_proc_ls_prof_cwR_factor      18.6521
_pd_proc_ls_prof_cwR_expected    1.5715

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            140.8674
_pd_proc_ls_prof_echi2           64.7791

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   8.05
_refine_ls_R_I_factor            4.4806
_refine_ls_number_reflns         6618
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.0291
_pd_proc_2theta_range_max        90.0166
_pd_proc_2theta_range_inc        0.016711
_pd_proc_wavelength              1.540590

_pd_block_diffractogram_id       PbC18_1

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Pba 0.24926 0.77960 0.10010 0.00000 1.00000 Uiso Pb
A1 0.26076 0.83990 0.42460 0.00000 1.00000 Uiso O
A2 0.27067 0.54104 0.55166 0.00000 1.00000 Uiso O
A3 0.27106 0.70072 0.45918 0.00000 1.00000 Uiso C
A4 0.28428 0.81147 0.41722 0.00000 1.00000 Uiso C
A5 0.28410 1.00386 0.44189 0.00000 1.00000 Uiso H
A6 0.28587 0.78921 0.28736 0.00000 1.00000 Uiso H
A7 0.29647 0.68728 0.52440 0.00000 1.00000 Uiso C
A8 0.29528 0.71251 0.65529 0.00000 1.00000 Uiso H
A9 0.29699 0.49454 0.50076 0.00000 1.00000 Uiso H
A10 0.30894 0.82104 0.46449 0.00000 1.00000 Uiso C
A11 0.30935 0.81558 0.33155 0.00000 1.00000 Uiso H
A12 0.30879 1.00873 0.50161 0.00000 1.00000 Uiso H
A13 0.32075 0.68632 0.54528 0.00000 1.00000 Uiso C
A14 0.32050 0.49632 0.51158 0.00000 1.00000 Uiso H
A15 0.32029 0.69795 0.67668 0.00000 1.00000 Uiso H
A16 0.33400 0.80685 0.48109 0.00000 1.00000 Uiso C
A17 0.33458 0.78323 0.34908 0.00000 1.00000 Uiso H
A18 0.33383 0.99918 0.50468 0.00000 1.00000 Uiso H
A19 0.34604 0.69350 0.56695 0.00000 1.00000 Uiso C
A20 0.34610 0.49975 0.54482 0.00000 1.00000 Uiso H
A21 0.34558 0.72176 0.69713 0.00000 1.00000 Uiso H
A22 0.35911 0.81649 0.49279 0.00000 1.00000 Uiso C
A23 0.35928 0.79866 0.36041 0.00000 1.00000 Uiso H
A24 0.35936 1.00733 0.52170 0.00000 1.00000 Uiso H
A25 0.37116 0.68271 0.57241 0.00000 1.00000 Uiso C
A26 0.37125 0.49399 0.53831 0.00000 1.00000 Uiso H
A27 0.37092 0.69381 0.70528 0.00000 1.00000 Uiso H
A28 0.38374 0.82415 0.50181 0.00000 1.00000 Uiso C
A29 0.38396 0.81041 0.37051 0.00000 1.00000 Uiso H
A30 0.38357 1.01018 0.53679 0.00000 1.00000 Uiso H
A31 0.39641 0.68288 0.58393 0.00000 1.00000 Uiso C
A32 0.39600 0.68804 0.73299 0.00000 1.00000 Uiso H
A33 0.39695 0.47615 0.53371 0.00000 1.00000 Uiso H
A34 0.40904 0.82541 0.51597 0.00000 1.00000 Uiso C
A35 0.40899 0.82893 0.36673 0.00000 1.00000 Uiso H
A36 0.40946 1.02903 0.57202 0.00000 1.00000 Uiso H
A37 0.42139 0.67282 0.58656 0.00000 1.00000 Uiso C
A38 0.42118 0.66342 0.73562 0.00000 1.00000 Uiso H
A39 0.42158 0.47133 0.52690 0.00000 1.00000 Uiso H
A40 0.43402 0.82077 0.52407 0.00000 1.00000 Uiso C
A41 0.43398 0.83618 0.37518 0.00000 1.00000 Uiso H
A42 0.43443 1.01963 0.58753 0.00000 1.00000 Uiso H
A43 0.44636 0.66298 0.58908 0.00000 1.00000 Uiso C
A44 0.44615 0.64171 0.73758 0.00000 1.00000 Uiso H
A45 0.44656 0.46654 0.52211 0.00000 1.00000 Uiso H
A46 0.45899 0.81590 0.53227 0.00000 1.00000 Uiso C
A47 0.45896 0.84316 0.38416 0.00000 1.00000 Uiso H
A48 0.45939 1.00942 0.60295 0.00000 1.00000 Uiso H
A49 0.47133 0.65764 0.59705 0.00000 1.00000 Uiso C
A50 0.47095 0.63016 0.74500 0.00000 1.00000 Uiso H
A51 0.47169 0.46412 0.52643 0.00000 1.00000 Uiso H
A52 0.48396 0.81083 0.54054 0.00000 1.00000 Uiso C
A53 0.48393 0.83871 0.39249 0.00000 1.00000 Uiso H
A54 0.48436 1.00404 0.61161 0.00000 1.00000 Uiso H
A55 0.49268 0.69873 0.58614 0.00000 1.00000 Uiso H
B1 0.23904 0.37211 0.27270 0.00000 1.00000 Uiso O
B2 0.22854 0.01368 0.32887 0.00000 1.00000 Uiso O
B3 0.22805 0.25877 0.25766 0.00000 1.00000 Uiso C
B4 0.21656 0.34963 0.15748 0.00000 1.00000 Uiso C
B5 0.21803 0.31955 0.02719 0.00000 1.00000 Uiso H
B6 0.21565 0.54258 0.17423 0.00000 1.00000 Uiso H
B7 0.20305 0.21588 0.20703 0.00000 1.00000 Uiso C
B8 0.20331 0.02665 0.17247 0.00000 1.00000 Uiso H
B9 0.20182 0.22576 0.33743 0.00000 1.00000 Uiso H
B10 0.19112 0.34179 0.11453 0.00000 1.00000 Uiso C
B11 0.19063 0.53189 0.14487 0.00000 1.00000 Uiso H
B12 0.19189 0.32683 -0.01803 0.00000 1.00000 Uiso H
B13 0.17864 0.20354 0.17575 0.00000 1.00000 Uiso C
B14 0.17787 0.21575 0.30659 0.00000 1.00000 Uiso H
B15 0.17901 0.01377 0.14176 0.00000 1.00000 Uiso H
B16 0.16600 0.33868 0.08061 0.00000 1.00000 Uiso C
B17 0.16568 0.52964 0.10765 0.00000 1.00000 Uiso H
B18 0.16628 0.31575 -0.05156 0.00000 1.00000 Uiso H
B19 0.15365 0.19489 0.16042 0.00000 1.00000 Uiso C
B20 0.15377 0.00432 0.12785 0.00000 1.00000 Uiso H
B21 0.15347 0.21142 0.29139 0.00000 1.00000 Uiso H
B22 0.14131 0.33281 0.07319 0.00000 1.00000 Uiso C
B23 0.14159 0.31548 -0.05901 0.00000 1.00000 Uiso H
B24 0.14140 0.52331 0.10313 0.00000 1.00000 Uiso H
B25 0.12806 0.20042 0.14655 0.00000 1.00000 Uiso C
B26 0.12820 0.00826 0.12271 0.00000 1.00000 Uiso H
B27 0.12760 0.22587 0.27829 0.00000 1.00000 Uiso H
B28 0.11613 0.31695 0.05981 0.00000 1.00000 Uiso C
B29 0.11593 0.50962 0.08424 0.00000 1.00000 Uiso H
B30 0.11647 0.29048 -0.07025 0.00000 1.00000 Uiso H
B31 0.10339 0.17886 0.13964 0.00000 1.00000 Uiso C
B32 0.10392 -0.03810 0.11696 0.00000 1.00000 Uiso H
B33 0.10265 0.22530 0.28511 0.00000 1.00000 Uiso H
B34 0.09084 0.29683 0.04795 0.00000 1.00000 Uiso C
B35 0.09078 0.51515 0.06515 0.00000 1.00000 Uiso H
B36 0.09065 0.24174 -0.09659 0.00000 1.00000 Uiso H
B37 0.07842 0.17379 0.13681 0.00000 1.00000 Uiso C
B38 0.07873 -0.04505 0.12368 0.00000 1.00000 Uiso H
B39 0.07800 0.23441 0.28015 0.00000 1.00000 Uiso H
B40 0.06587 0.28447 0.04075 0.00000 1.00000 Uiso C
B41 0.06581 0.50384 0.04990 0.00000 1.00000 Uiso H
B42 0.06569 0.21794 -0.10155 0.00000 1.00000 Uiso H
B43 0.05344 0.16888 0.13384 0.00000 1.00000 Uiso C
B44 0.05375 -0.05069 0.12877 0.00000 1.00000 Uiso H
B45 0.05301 0.24085 0.27474 0.00000 1.00000 Uiso H
B46 0.04090 0.27194 0.03369 0.00000 1.00000 Uiso C
B47 0.04084 0.49172 0.03476 0.00000 1.00000 Uiso H
B48 0.04073 0.19417 -0.10596 0.00000 1.00000 Uiso H
B49 0.02847 0.15662 0.12713 0.00000 1.00000 Uiso C
B50 0.02895 -0.06295 0.12638 0.00000 1.00000 Uiso H
B51 0.02789 0.23431 0.26649 0.00000 1.00000 Uiso H
B52 0.01594 0.25927 0.02676 0.00000 1.00000 Uiso C
B53 0.01588 0.47905 0.02740 0.00000 1.00000 Uiso H
B54 0.01577 0.18090 -0.11273 0.00000 1.00000 Uiso H
B55 0.00715 0.17801 0.09299 0.00000 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pba A1 2.64620 1_555 ?
Pba A1 2.56391 4_574 ?
Pba A2 2.70675 4_564 ?
Pba B1 2.59943 1_555 ?
Pba B1 2.70225 4_564 ?
A1 Pba 2.64620 1_555 ?
A1 Pba 2.56391 4_575 ?
A1 A2 2.00999 1_555 ?
A1 A3 1.27046 1_555 ?
A1 A4 2.37659 1_555 ?
A2 Pba 2.70675 4_565 ?
A2 A1 2.00999 1_555 ?
A2 A3 1.04176 1_555 ?
A2 A4 2.16076 1_555 ?
A2 A7 2.70939 1_555 ?
A3 A1 1.27046 1_555 ?
A3 A2 1.04176 1_555 ?
A3 A4 1.47620 1_555 ?
A3 A7 2.60257 1_555 ?
A4 A1 2.37659 1_555 ?
A4 A2 2.16076 1_555 ?
A4 A3 1.47620 1_555 ?
A4 A7 1.57666 1_555 ?
A4 A10 2.50760 1_555 ?
A7 A2 2.70939 1_555 ?
A7 A3 2.60257 1_555 ?
A7 A4 1.57666 1_555 ?
A7 A10 1.49052 1_555 ?
A7 A13 2.45138 1_555 ?
A10 A4 2.50760 1_555 ?
A10 A7 1.49052 1_555 ?
A10 A13 1.48328 1_555 ?
A10 A16 2.52943 1_555 ?
A13 A7 2.45138 1_555 ?
A13 A10 1.48328 1_555 ?
A13 A16 1.54029 1_555 ?
A13 A19 2.55356 1_555 ?
A16 A10 2.52943 1_555 ?
A16 A13 1.54029 1_555 ?
A16 A19 1.47293 1_555 ?
A16 A22 2.53278 1_555 ?
A19 A13 2.55356 1_555 ?
A19 A16 1.47293 1_555 ?
A19 A22 1.55376 1_555 ?
A19 A25 2.53317 1_555 ?
A22 A16 2.53278 1_555 ?
A22 A19 1.55376 1_555 ?
A22 A25 1.49734 1_555 ?
A22 A28 2.48382 1_555 ?
A25 A19 2.53317 1_555 ?
A25 A22 1.49734 1_555 ?
A25 A28 1.54203 1_555 ?
A25 A31 2.54641 1_555 ?
A28 A22 2.48382 1_555 ?
A28 A25 1.54203 1_555 ?
A28 A31 1.57132 1_555 ?
A28 A34 2.55199 1_555 ?
A31 A25 2.54641 1_555 ?
A31 A28 1.57132 1_555 ?
A31 A34 1.54220 1_555 ?
A31 A37 2.51892 1_555 ?
A34 A28 2.55199 1_555 ?
A34 A31 1.54220 1_555 ?
A34 A37 1.54198 1_555 ?
A34 A40 2.51881 1_555 ?
A37 A31 2.51892 1_555 ?
A37 A34 1.54198 1_555 ?
A37 A40 1.54214 1_555 ?
A37 A43 2.51789 1_555 ?
A40 A34 2.51881 1_555 ?
A40 A37 1.54214 1_555 ?
A40 A43 1.54124 1_555 ?
A40 A46 2.51782 1_555 ?
A43 A37 2.51789 1_555 ?
A43 A40 1.54124 1_555 ?
A43 A46 1.54205 1_555 ?
A43 A49 2.51782 1_555 ?
A46 A40 2.51782 1_555 ?
A46 A43 1.54205 1_555 ?
A46 A49 1.54192 1_555 ?
A46 A52 2.51784 1_555 ?
A49 A43 2.51782 1_555 ?
A49 A46 1.54192 1_555 ?
A49 A52 1.54210 1_555 ?
A52 A46 2.51784 1_555 ?
A52 A49 1.54210 1_555 ?
B1 Pba 2.59943 1_555 ?
B1 Pba 2.70225 4_565 ?
B1 B2 2.11098 1_555 ?
B1 B3 1.24645 1_555 ?
B1 B4 2.41337 1_555 ?
B2 B1 2.11098 1_555 ?
B2 B3 1.32282 1_555 ?
B2 B4 2.40317 1_555 ?
B3 B1 1.24645 1_555 ?
B3 B2 1.32282 1_555 ?
B3 B4 1.43723 1_555 ?
B3 B7 2.55322 1_555 ?
B4 B1 2.41337 1_555 ?
B4 B2 2.40317 1_555 ?
B4 B3 1.43723 1_555 ?
B4 B7 1.56038 1_555 ?
B4 B10 2.58160 1_555 ?
B7 B3 2.55322 1_555 ?
B7 B4 1.56038 1_555 ?
B7 B10 1.50961 1_555 ?
B7 B13 2.47042 1_555 ?
B10 B4 2.58160 1_555 ?
B10 B7 1.50961 1_555 ?
B10 B13 1.50430 1_555 ?
B10 B16 2.54263 1_555 ?
B13 B7 2.47042 1_555 ?
B13 B10 1.50430 1_555 ?
B13 B16 1.59395 1_555 ?
B13 B19 2.52141 1_555 ?
B16 B10 2.54263 1_555 ?
B16 B13 1.59395 1_555 ?
B16 B19 1.55280 1_555 ?
B16 B22 2.48957 1_555 ?
B19 B13 2.52141 1_555 ?
B19 B16 1.55280 1_555 ?
B19 B22 1.55172 1_555 ?
B19 B25 2.58128 1_555 ?
B22 B16 2.48957 1_555 ?
B22 B19 1.55172 1_555 ?
B22 B25 1.58590 1_555 ?
B22 B28 2.54094 1_555 ?
B25 B19 2.58128 1_555 ?
B25 B22 1.58590 1_555 ?
B25 B28 1.47269 1_555 ?
B25 B31 2.48964 1_555 ?
B28 B22 2.54094 1_555 ?
B28 B25 1.47269 1_555 ?
B28 B31 1.57217 1_555 ?
B28 B34 2.55245 1_555 ?
B31 B25 2.48964 1_555 ?
B31 B28 1.57217 1_555 ?
B31 B34 1.54176 1_555 ?
B31 B37 2.51754 1_555 ?
B34 B28 2.55245 1_555 ?
B34 B31 1.54176 1_555 ?
B34 B37 1.54129 1_555 ?
B34 B40 2.51835 1_555 ?
B37 B31 2.51754 1_555 ?
B37 B34 1.54129 1_555 ?
B37 B40 1.54243 1_555 ?
B37 B43 2.51854 1_555 ?
B40 B34 2.51835 1_555 ?
B40 B37 1.54243 1_555 ?
B40 B43 1.54146 1_555 ?
B40 B46 2.51836 1_555 ?
B43 B37 2.51854 1_555 ?
B43 B40 1.54146 1_555 ?
B43 B46 1.54228 1_555 ?
B43 B49 2.51830 1_555 ?
B46 B40 2.51836 1_555 ?
B46 B43 1.54228 1_555 ?
B46 B49 1.54211 1_555 ?
B46 B52 2.51736 1_555 ?
B49 B43 2.51830 1_555 ?
B49 B46 1.54211 1_555 ?
B49 B52 1.54154 1_555 ?
B52 B46 2.51736 1_555 ?
B52 B49 1.54154 1_555 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
A1 Pba A1 99.67081 1_555 4_574 ?
A1 Pba A2 80.77599 1_555 4_564 ?
A1 Pba B1 79.98110 1_555 1_555 ?
A1 Pba B1 169.94836 1_555 4_564 ?
A1 Pba A2 90.14030 4_574 4_564 ?
A1 Pba B1 175.91879 4_574 1_555 ?
A1 Pba B1 86.17082 4_574 4_564 ?
A2 Pba B1 85.78877 4_564 1_555 ?
A2 Pba B1 91.10002 4_564 4_564 ?
B1 Pba B1 93.60625 1_555 4_564 ?
Pba A1 Pba 109.53222 1_555 4_575 ?
Pba A1 A2 122.84121 1_555 1_555 ?
Pba A1 A3 117.88334 1_555 1_555 ?
Pba A1 A4 113.73575 1_555 1_555 ?
Pba A1 A2 122.48436 4_575 1_555 ?
Pba A1 A3 132.29073 4_575 1_555 ?
Pba A1 A4 120.70529 4_575 1_555 ?
A2 A1 A4 58.30645 1_555 1_555 ?
Pba A2 A1 95.72432 4_565 1_555 ?
Pba A2 A3 124.46662 4_565 1_555 ?
Pba A2 A4 159.11885 4_565 1_555 ?
Pba A2 A7 159.08185 4_565 1_555 ?
A1 A2 A4 69.36770 1_555 1_555 ?
A1 A2 A7 104.02888 1_555 1_555 ?
A3 A2 A7 72.97652 1_555 1_555 ?
A1 A3 A2 120.43044 1_555 1_555 ?
A1 A3 A4 119.63878 1_555 1_555 ?
A1 A3 A7 148.42032 1_555 1_555 ?
A2 A3 A4 117.16934 1_555 1_555 ?
A2 A3 A7 84.51974 1_555 1_555 ?
A1 A4 A2 52.32585 1_555 1_555 ?
A1 A4 A7 141.77260 1_555 1_555 ?
A1 A4 A10 169.75435 1_555 1_555 ?
A2 A4 A7 91.56499 1_555 1_555 ?
A2 A4 A10 125.58968 1_555 1_555 ?
A3 A4 A7 116.93228 1_555 1_555 ?
A3 A4 A10 150.97241 1_555 1_555 ?
A2 A7 A4 52.86442 1_555 1_555 ?
A2 A7 A10 162.45555 1_555 1_555 ?
A2 A7 A13 162.50624 1_555 1_555 ?
A3 A7 A10 140.02682 1_555 1_555 ?
A3 A7 A13 172.88799 1_555 1_555 ?
A4 A7 A10 109.65033 1_555 1_555 ?
A4 A7 A13 143.64365 1_555 1_555 ?
A4 A10 A13 146.90695 1_555 1_555 ?
A4 A10 A16 174.18129 1_555 1_555 ?
A7 A10 A13 111.03990 1_555 1_555 ?
A7 A10 A16 144.91315 1_555 1_555 ?
A7 A13 A16 148.05521 1_555 1_555 ?
A7 A13 A19 179.08914 1_555 1_555 ?
A10 A13 A16 113.54595 1_555 1_555 ?
A10 A13 A19 144.69260 1_555 1_555 ?
A10 A16 A19 148.23392 1_555 1_555 ?
A10 A16 A22 177.20332 1_555 1_555 ?
A13 A16 A19 115.85319 1_555 1_555 ?
A13 A16 A22 150.03575 1_555 1_555 ?
A13 A19 A22 146.43620 1_555 1_555 ?
A13 A19 A25 176.67351 1_555 1_555 ?
A16 A19 A22 113.58406 1_555 1_555 ?
A16 A19 A25 146.60786 1_555 1_555 ?
A16 A22 A25 144.30551 1_555 1_555 ?
A16 A22 A28 179.53860 1_555 1_555 ?
A19 A22 A25 112.23539 1_555 1_555 ?
A19 A22 A28 147.93843 1_555 1_555 ?
A19 A25 A28 144.11981 1_555 1_555 ?
A19 A25 A31 178.42107 1_555 1_555 ?
A22 A25 A28 109.60532 1_555 1_555 ?
A22 A25 A31 145.10962 1_555 1_555 ?
A22 A28 A31 144.34828 1_555 1_555 ?
A22 A28 A34 178.91106 1_555 1_555 ?
A25 A28 A31 109.74670 1_555 1_555 ?
A25 A28 A34 144.32013 1_555 1_555 ?
A25 A31 A34 144.83899 1_555 1_555 ?
A25 A31 A37 178.14143 1_555 1_555 ?
A28 A31 A34 110.09574 1_555 1_555 ?
A28 A31 A37 145.20621 1_555 1_555 ?
A28 A34 A37 144.71458 1_555 1_555 ?
A28 A34 A40 178.81799 1_555 1_555 ?
A31 A34 A37 109.51582 1_555 1_555 ?
A31 A34 A40 144.73212 1_555 1_555 ?
A31 A37 A40 144.72774 1_555 1_555 ?
A31 A37 A43 179.92598 1_555 1_555 ?
A34 A37 A40 109.51234 1_555 1_555 ?
A34 A37 A43 144.72462 1_555 1_555 ?
A34 A40 A43 144.70438 1_555 1_555 ?
A34 A40 A46 180.00000 1_555 1_555 ?
A37 A40 A43 109.49234 1_555 1_555 ?
A37 A40 A46 144.72697 1_555 1_555 ?
A37 A43 A46 144.72829 1_555 1_555 ?
A37 A43 A49 178.96107 1_555 1_555 ?
A40 A43 A46 109.49240 1_555 1_555 ?
A40 A43 A49 144.76237 1_555 1_555 ?
A40 A46 A49 144.69972 1_555 1_555 ?
A40 A46 A52 180.00000 1_555 1_555 ?
A43 A46 A49 109.45662 1_555 1_555 ?
A43 A46 A52 144.73145 1_555 1_555 ?
A43 A49 A52 144.72829 1_555 1_555 ?
A46 A49 A52 109.45502 1_555 1_555 ?
Pba B1 Pba 119.72349 1_555 4_565 ?
Pba B1 B2 161.88449 1_555 1_555 ?
Pba B1 B3 131.57941 1_555 1_555 ?
Pba B1 B4 103.99573 1_555 1_555 ?
Pba B1 B2 77.38647 4_565 1_555 ?
Pba B1 B3 106.51580 4_565 1_555 ?
Pba B1 B4 130.19600 4_565 1_555 ?
B2 B1 B4 63.75752 1_555 1_555 ?
B1 B2 B4 64.25488 1_555 1_555 ?
B1 B3 B2 110.46126 1_555 1_555 ?
B1 B3 B4 127.98496 1_555 1_555 ?
B1 B3 B7 157.82472 1_555 1_555 ?
B2 B3 B4 121.02466 1_555 1_555 ?
B2 B3 B7 90.79337 1_555 1_555 ?
B1 B4 B2 51.98761 1_555 1_555 ?
B1 B4 B7 139.27266 1_555 1_555 ?
B1 B4 B10 166.44038 1_555 1_555 ?
B2 B4 B7 91.16353 1_555 1_555 ?
B2 B4 B10 123.17395 1_555 1_555 ?
B3 B4 B7 116.74621 1_555 1_555 ?
B3 B4 B10 148.50760 1_555 1_555 ?
B3 B7 B10 144.30025 1_555 1_555 ?
B3 B7 B13 175.46707 1_555 1_555 ?
B4 B7 B10 114.46407 1_555 1_555 ?
B4 B7 B13 149.31728 1_555 1_555 ?
B4 B10 B13 143.46124 1_555 1_555 ?
B4 B10 B16 178.51852 1_555 1_555 ?
B7 B10 B13 110.10405 1_555 1_555 ?
B7 B10 B16 146.11800 1_555 1_555 ?
B7 B13 B16 145.28311 1_555 1_555 ?
B7 B13 B19 177.20361 1_555 1_555 ?
B10 B13 B16 110.27016 1_555 1_555 ?
B10 B13 B19 146.36884 1_555 1_555 ?
B10 B16 B19 140.12932 1_555 1_555 ?
B10 B16 B22 175.64432 1_555 1_555 ?
B13 B16 B19 106.49681 1_555 1_555 ?
B13 B16 B22 143.13670 1_555 1_555 ?
B13 B19 B22 143.90601 1_555 1_555 ?
B13 B19 B25 178.38893 1_555 1_555 ?
B16 B19 B22 106.62747 1_555 1_555 ?
B16 B19 B25 141.70644 1_555 1_555 ?
B16 B22 B25 147.40550 1_555 1_555 ?
B16 B22 B28 178.53902 1_555 1_555 ?
B19 B22 B25 110.70451 1_555 1_555 ?
B19 B22 B28 143.07234 1_555 1_555 ?
B19 B25 B28 146.44873 1_555 1_555 ?
B19 B25 B31 176.74323 1_555 1_555 ?
B22 B25 B28 112.30004 1_555 1_555 ?
B22 B25 B31 148.78766 1_555 1_555 ?
B22 B28 B31 144.92867 1_555 1_555 ?
B22 B28 B34 179.46404 1_555 1_555 ?
B25 B28 B31 109.65836 1_555 1_555 ?
B25 B28 B34 144.21146 1_555 1_555 ?
B25 B31 B34 143.95126 1_555 1_555 ?
B25 B31 B37 177.98831 1_555 1_555 ?
B28 B31 B34 110.10339 1_555 1_555 ?
B28 B31 B37 145.23032 1_555 1_555 ?
B28 B34 B37 144.70436 1_555 1_555 ?
B28 B34 B40 178.87048 1_555 1_555 ?
B31 B34 B37 109.48735 1_555 1_555 ?
B31 B34 B40 144.72050 1_555 1_555 ?
B31 B37 B40 144.73701 1_555 1_555 ?
B31 B37 B43 179.97203 1_555 1_555 ?
B34 B37 B40 109.50422 1_555 1_555 ?
B34 B37 B43 144.70807 1_555 1_555 ?
B34 B40 B43 144.71068 1_555 1_555 ?
B34 B40 B46 179.95154 1_555 1_555 ?
B37 B40 B43 109.50746 1_555 1_555 ?
B37 B40 B46 144.73694 1_555 1_555 ?
B37 B43 B46 144.73260 1_555 1_555 ?
B37 B43 B49 178.96184 1_555 1_555 ?
B40 B43 B46 109.50330 1_555 1_555 ?
B40 B43 B49 144.76830 1_555 1_555 ?
B40 B46 B49 144.70259 1_555 1_555 ?
B40 B46 B52 180.00000 1_555 1_555 ?
B43 B46 B49 109.46517 1_555 1_555 ?
B43 B46 B52 144.73575 1_555 1_555 ?
B43 B49 B52 144.71333 1_555 1_555 ?
B46 B49 B52 109.44372 1_555 1_555 ?
_chemical_name_systematic        'Lead(II) octadecanoate'
_exptl_crystal_colour            colorless
