# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_email       'MORSALI A@YAHOO.COM'

_publ_section_title              
;
Hedge balls Nano-structure of a Mixed-ligand Lead(II)
Coordination Polymer; Thermal, Structural and X-ray Powder Diffraction
Studies
;
loop_
_publ_author_name
'Ali Morsali'
'Homa Sadeghzadeh'

# Attachment 'ac1cent.cif'

data_ac1cent
_database_code_depnum_ccdc_archive 'CCDC 745224'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 N4 O3 Pb'
_chemical_formula_weight         389.34

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'
N N 0.0061 0.0033 '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                   6.998(4)
_cell_length_b                   7.923(5)
_cell_length_c                   8.610(5)
_cell_angle_alpha                87.064(8)
_cell_angle_beta                 70.430(8)
_cell_angle_gamma                70.354(7)
_cell_volume                     422.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2108
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    19.947
_exptl_absorpt_correction_type   analytical-absorption
_exptl_absorpt_correction_T_min  0.0393
_exptl_absorpt_correction_T_max  0.1087
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3574
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         26.68
_reflns_number_total             1617
_reflns_number_gt                1332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (2005)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1617
_refine_ls_number_parameters     127
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.059
_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
Pb1 Pb 0.05433(12) 0.41806(10) 0.22277(10) 0.0206(4) Uani 1 1 d . . .
C1 C -0.158(3) 1.088(3) 0.365(3) 0.021(3) Uani 1 1 d U . .
H1 H -0.0739 1.0503 0.2523 0.025 Uiso 1 1 calc R . .
C2 C -0.225(3) 0.968(3) 0.465(3) 0.021(2) Uani 1 1 d U . .
C3 C -0.341(3) 1.016(3) 0.627(3) 0.022(2) Uani 1 1 d U . .
H3 H -0.3864 0.9311 0.6994 0.026 Uiso 1 1 calc R . .
C4 C -0.393(3) 1.193(3) 0.685(3) 0.021(2) Uani 1 1 d U . .
H4 H -0.4742 1.2325 0.7977 0.025 Uiso 1 1 calc R . .
C5 C -0.325(3) 1.304(3) 0.579(3) 0.022(3) Uani 1 1 d U . .
H5 H -0.3647 1.4250 0.6197 0.027 Uiso 1 1 calc R . .
C6 C -0.161(3) 0.783(3) 0.396(3) 0.019(3) Uani 1 1 d U . .
N1 N -0.203(3) 1.260(2) 0.416(2) 0.024(4) Uani 1 1 d . . .
N2 N -0.208(3) 0.471(3) 0.082(2) 0.022(4) Uani 1 1 d . . .
N3 N -0.311(3) 0.376(3) 0.093(2) 0.024(4) Uani 1 1 d . . .
N4 N -0.427(3) 0.295(3) 0.102(3) 0.031(5) Uani 1 1 d . . .
O1 O -0.188(2) 0.653(2) 0.4869(19) 0.023(3) Uani 1 1 d . . .
O2 O -0.067(3) 0.738(3) 0.243(2) 0.041(5) Uani 1 1 d . . .
O1S O 0.208(3) 0.100(2) 0.018(2) 0.037(4) Uani 1 1 d . . .
H2S H 0.2574 -0.0084 0.0401 0.044 Uiso 1 1 d R . .
H1S H 0.2241 0.1298 -0.0964 0.044 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0198(5) 0.0191(5) 0.0247(6) -0.0059(3) -0.0094(4) -0.0058(4)
C1 0.018(5) 0.024(6) 0.021(5) -0.009(4) -0.007(5) -0.005(5)
C2 0.018(5) 0.024(5) 0.022(5) -0.009(4) -0.008(4) -0.006(4)
C3 0.018(5) 0.024(5) 0.022(5) -0.009(4) -0.007(4) -0.006(4)
C4 0.018(5) 0.025(5) 0.022(5) -0.010(4) -0.008(4) -0.006(4)
C5 0.018(5) 0.025(6) 0.022(6) -0.009(5) -0.007(5) -0.005(5)
C6 0.018(5) 0.023(6) 0.020(5) -0.008(4) -0.010(5) -0.006(5)
N1 0.033(11) 0.022(10) 0.030(10) -0.002(8) -0.024(9) -0.010(9)
N2 0.022(9) 0.027(10) 0.019(9) -0.005(8) 0.001(8) -0.016(9)
N3 0.018(10) 0.027(10) 0.021(10) 0.003(8) -0.007(8) 0.001(9)
N4 0.033(11) 0.037(12) 0.036(12) 0.002(10) -0.014(10) -0.027(10)
O1 0.027(8) 0.016(7) 0.028(8) 0.008(6) -0.014(7) -0.006(7)
O2 0.045(11) 0.044(11) 0.033(10) -0.016(8) 0.003(9) -0.028(10)
O1S 0.028(9) 0.025(9) 0.040(10) -0.006(8) -0.001(8) 0.003(8)

_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 O2 2.386(19) . ?
Pb1 N2 2.436(19) . ?
Pb1 N1 2.62(2) 1_545 ?
Pb1 O1 2.691(15) . ?
Pb1 N2 2.707(19) 2_565 ?
C1 N1 1.35(3) . ?
C1 C2 1.35(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.36(3) . ?
C2 C6 1.47(3) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.32(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.37(3) . ?
C5 H5 0.9500 . ?
C6 O2 1.27(3) . ?
C6 O1 1.29(3) . ?
N1 Pb1 2.62(2) 1_565 ?
N2 N3 1.19(3) . ?
N2 Pb1 2.707(19) 2_565 ?
N3 N4 1.17(3) . ?
O1S H2S 0.8500 . ?
O1S H1S 0.9766 . ?

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
O2 Pb1 N2 81.9(6) . . ?
O2 Pb1 N1 117.8(6) . 1_545 ?
N2 Pb1 N1 80.0(6) . 1_545 ?
O2 Pb1 O1 49.8(5) . . ?
N2 Pb1 O1 98.9(5) . . ?
N1 Pb1 O1 75.3(5) 1_545 . ?
O2 Pb1 N2 72.0(6) . 2_565 ?
N2 Pb1 N2 70.1(6) . 2_565 ?
N1 Pb1 N2 147.1(5) 1_545 2_565 ?
O1 Pb1 N2 121.7(5) . 2_565 ?
N1 C1 C2 123(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120(2) . . ?
C1 C2 C6 118(2) . . ?
C3 C2 C6 121(2) . . ?
C2 C3 C4 118(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 N1 125(2) . . ?
C4 C5 H5 117.4 . . ?
N1 C5 H5 117.4 . . ?
O2 C6 O1 114.6(19) . . ?
O2 C6 C2 123(2) . . ?
O1 C6 C2 123(2) . . ?
C1 N1 C5 115(2) . . ?
C1 N1 Pb1 114.2(15) . 1_565 ?
C5 N1 Pb1 127.8(14) . 1_565 ?
N3 N2 Pb1 122.2(16) . . ?
N3 N2 Pb1 115.6(14) . 2_565 ?
Pb1 N2 Pb1 109.9(6) . 2_565 ?
N4 N3 N2 174(2) . . ?
C6 O1 Pb1 89.8(12) . . ?
C6 O2 Pb1 105.1(16) . . ?
H2S O1S H1S 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H2S N4 0.85 2.36 3.04(3) 137.7 2
O1S H1S O2 0.98 1.98 2.82(3) 143.8 2_565

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         8.314
_refine_diff_density_min         -4.443
_refine_diff_density_rms         0.639