# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mw-d43_final_p
_database_code_depnum_ccdc_archive 'CCDC 1402479'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Cadmiumtriphenylphosphonate
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H19 Cd O9 P3'
_chemical_formula_sum            'C18 H19 Cd O9 P3'
_chemical_compound_source        Synthesis
_chemical_melting_point          ?

_exptl_crystal_description       powder
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         584.64

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'
Cd Cd 0.1185 4.6533 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'



loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.7328(9)
_cell_length_b                   24.849(4)
_cell_length_c                   14.405(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.123(2)
_cell_angle_gamma                90
_cell_volume                     2051.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    11.212

_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'D8 Discover, Bruker AXS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.0018
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.544
_diffrn_reflns_theta_max         87.700
_diffrn_reflns_theta_full        67.572
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4689
_reflns_number_gt                4685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr

_refine_ls_number_reflns         4689
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0053
_refine_ls_R_factor_gt           0.0053
_refine_ls_wR_factor_ref         0.0331
_refine_ls_wR_factor_gt          0.0330
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.64430(2) 0.03690(2) 0.91110(2) 0.03812(3) Uiso 1 1 d . . . . .
P1 P 1.13653(2) -0.04348(2) 0.86080(2) 0.03812(3) Uiso 1 1 d . . . . .
P2 P 1.11196(2) 0.12829(2) 0.91400(2) 0.03804(3) Uiso 1 1 d . . . . .
P3 P 0.64249(2) 0.09111(2) 0.68857(2) 0.03807(3) Uiso 1 1 d . . . . .
O1 O 0.90879(6) -0.04060(2) 0.91465(2) 0.03809(7) Uiso 1 1 d . . . . .
O2 O 1.33727(5) -0.02824(2) 0.92767(2) 0.03823(6) Uiso 1 1 d . . . . .
O3 O 1.11983(4) -0.00490(2) 0.77842(2) 0.03825(5) Uiso 1 1 d . . . . .
H3A H 1.2683 0.0086 0.7667 0.057 Uiso 1 1 d R U . . .
O4 O 0.85732(5) 0.11238(2) 0.92403(2) 0.03803(6) Uiso 1 1 d . . . . .
O5 O 1.18583(4) 0.12843(2) 0.81028(2) 0.03818(6) Uiso 1 1 d . . . . .
H5A H 1.0554 0.1181 0.7747 0.057 Uiso 1 1 d R U . . .
O6 O 1.28566(5) 0.08708(2) 0.96075(2) 0.03829(5) Uiso 1 1 d . . . . .
O7 O 0.55747(5) 0.04395(2) 0.74998(2) 0.03814(6) Uiso 1 1 d . . . . .
O8 O 0.90455(5) 0.10518(2) 0.69003(2) 0.03800(6) Uiso 1 1 d . . . . .
H8A H 0.9712 0.0725 0.7080 0.057 Uiso 1 1 d R U . . .
O9 O 0.56055(4) 0.14625(2) 0.72213(2) 0.03808(6) Uiso 1 1 d . . . . .
H9A H 0.4172 0.1407 0.7501 0.057 Uiso 1 1 d R U . . .
C1 C 1.17993(6) -0.11051(2) 0.81777(2) 0.03784(7) Uiso 1 1 d . . . . .
C2 C 1.01308(6) -0.13597(2) 0.76177(2) 0.03824(7) Uiso 1 1 d . . . . .
H5 H 0.8766 -0.1180 0.7447 0.046 Uiso 1 1 calc R U . . .
C3 C 1.05048(6) -0.18828(2) 0.73131(3) 0.03806(7) Uiso 1 1 d . . . . .
H4 H 0.9388 -0.2054 0.6940 0.046 Uiso 1 1 calc R U . . .
C4 C 1.25479(6) -0.21504(2) 0.75663(2) 0.03785(7) Uiso 1 1 d . . . . .
H3 H 1.2797 -0.2500 0.7363 0.045 Uiso 1 1 calc R U . . .
C5 C 1.42206(6) -0.18958(2) 0.81236(3) 0.03832(7) Uiso 1 1 d . . . . .
H2 H 1.5588 -0.2075 0.8293 0.046 Uiso 1 1 calc R U . . .
C6 C 1.38440(6) -0.13729(2) 0.84274(2) 0.03801(7) Uiso 1 1 d . . . . .
H1 H 1.4963 -0.1202 0.8799 0.046 Uiso 1 1 calc R U . . .
C7 C 1.15473(6) 0.19426(2) 0.96264(3) 0.03812(7) Uiso 1 1 d . . . . .
C8 C 1.35664(6) 0.22336(2) 0.94634(2) 0.03803(7) Uiso 1 1 d . . . . .
H10 H 1.4747 0.2083 0.9114 0.046 Uiso 1 1 calc R U . . .
C9 C 1.38268(6) 0.27496(2) 0.98202(2) 0.03847(7) Uiso 1 1 d . . . . .
H9 H 1.5180 0.2944 0.9710 0.046 Uiso 1 1 calc R U . . .
C10 C 1.20615(6) 0.29758(2) 1.03426(3) 0.03835(7) Uiso 1 1 d . . . . .
H8 H 1.2235 0.3321 1.0582 0.046 Uiso 1 1 calc R U . . .
C11 C 1.00418(6) 0.26856(2) 1.05057(2) 0.03820(7) Uiso 1 1 d . . . . .
H7 H 0.8861 0.2837 1.0854 0.046 Uiso 1 1 calc R U . . .
C12 C 0.97849(6) 0.21683(2) 1.01469(2) 0.03795(7) Uiso 1 1 d . . . . .
H6 H 0.8432 0.1974 1.0256 0.046 Uiso 1 1 calc R U . . .
C13 C 0.54296(6) 0.07977(2) 0.57096(2) 0.03817(7) Uiso 1 1 d . . . . .
C14 C 0.67995(6) 0.09398(2) 0.49632(3) 0.03844(7) Uiso 1 1 d . . . . .
H15 H 0.8247 0.1100 0.5067 0.046 Uiso 1 1 calc R U . . .
C15 C 0.60034(7) 0.08421(2) 0.40617(2) 0.03805(7) Uiso 1 1 d . . . . .
H14 H 0.6919 0.0937 0.3561 0.046 Uiso 1 1 calc R U . . .
C16 C 0.38360(6) 0.06027(2) 0.39077(3) 0.03818(7) Uiso 1 1 d . . . . .
H13 H 0.3301 0.0538 0.3304 0.046 Uiso 1 1 calc R U . . .
C17 C 0.24713(6) 0.04607(2) 0.46549(3) 0.03833(8) Uiso 1 1 d . . . . .
H12 H 0.1024 0.0300 0.4552 0.046 Uiso 1 1 calc R U . . .
C18 C 0.32666(6) 0.05587(2) 0.55580(2) 0.03825(7) Uiso 1 1 d . . . . .
H11 H 0.2352 0.0464 0.6059 0.046 Uiso 1 1 calc R U . . .

_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
Cd1 O4 2.2439(4) . ?
Cd1 O2 2.3327(4) 3_757 ?
Cd1 O7 2.3706(4) . ?
Cd1 O2 2.4065(4) 1_455 ?
Cd1 O1 2.4511(4) . ?
Cd1 O6 2.5201(4) 1_455 ?
P1 O3 1.5271(3) . ?
P1 O1 1.5333(4) . ?
P1 O2 1.5337(4) . ?
P1 C1 1.7962(4) . ?
P2 O4 1.5220(4) . ?
P2 O5 1.5609(3) . ?
P2 O6 1.5708(3) . ?
P2 C7 1.7976(5) . ?
P3 O9 1.5299(3) . ?
P3 O8 1.5422(4) . ?
P3 O7 1.5525(3) . ?
P3 C13 1.7992(4) . ?
O2 Cd1 2.3327(4) 3_757 ?
O2 Cd1 2.4066(4) 1_655 ?
O3 H3A 0.9334 . ?
O5 H5A 0.9340 . ?
O6 Cd1 2.5201(4) 1_655 ?
O8 H8A 0.9324 . ?
O9 H9A 0.9328 . ?
C1 C6 1.3892(5) . ?
C1 C2 1.3913(5) . ?
C2 C3 1.3899(5) . ?
C2 H5 0.9300 . ?
C3 C4 1.3893(5) . ?
C3 H4 0.9300 . ?
C4 C5 1.3907(5) . ?
C4 H3 0.9300 . ?
C5 C6 1.3892(5) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C12 1.3882(5) . ?
C7 C8 1.3887(5) . ?
C8 C9 1.3882(5) . ?
C8 H10 0.9300 . ?
C9 C10 1.3915(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.3880(5) . ?
C10 H8 0.9300 . ?
C11 C12 1.3923(5) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 C18 1.3883(5) . ?
C13 C14 1.3894(5) . ?
C14 C15 1.3894(5) . ?
C14 H15 0.9300 . ?
C15 C16 1.3914(5) . ?
C15 H14 0.9300 . ?
C16 C17 1.3885(5) . ?
C16 H13 0.9300 . ?
C17 C18 1.3915(5) . ?
C17 H12 0.9300 . ?
C18 H11 0.9300 . ?

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
O4 Cd1 O2 88.887(10) . 3_757 ?
O4 Cd1 O7 97.063(10) . . ?
O2 Cd1 O7 170.429(12) 3_757 . ?
O4 Cd1 O2 162.156(11) . 1_455 ?
O2 Cd1 O2 81.842(11) 3_757 1_455 ?
O7 Cd1 O2 90.394(11) . 1_455 ?
O4 Cd1 O1 108.638(16) . . ?
O2 Cd1 O1 83.730(13) 3_757 . ?
O7 Cd1 O1 101.329(11) . . ?
O2 Cd1 O1 85.573(16) 1_455 . ?
O4 Cd1 O6 90.491(14) . 1_455 ?
O2 Cd1 O6 77.549(12) 3_757 1_455 ?
O7 Cd1 O6 94.846(11) . 1_455 ?
O2 Cd1 O6 72.681(15) 1_455 1_455 ?
O1 Cd1 O6 152.954(10) . 1_455 ?
O3 P1 O1 108.836(16) . . ?
O3 P1 O2 111.587(18) . . ?
O1 P1 O2 107.85(2) . . ?
O3 P1 C1 108.714(19) . . ?
O1 P1 C1 110.055(17) . . ?
O2 P1 C1 109.782(19) . . ?
O4 P2 O5 111.722(15) . . ?
O4 P2 O6 113.026(18) . . ?
O5 P2 O6 103.307(16) . . ?
O4 P2 C7 108.882(16) . . ?
O5 P2 C7 109.487(17) . . ?
O6 P2 C7 110.300(18) . . ?
O9 P3 O8 95.607(16) . . ?
O9 P3 O7 113.212(18) . . ?
O8 P3 O7 118.687(17) . . ?
O9 P3 C13 110.126(15) . . ?
O8 P3 C13 109.826(16) . . ?
O7 P3 C13 108.728(18) . . ?
P1 O1 Cd1 123.961(17) . . ?
P1 O2 Cd1 128.411(19) . 3_757 ?
P1 O2 Cd1 130.169(19) . 1_655 ?
Cd1 O2 Cd1 98.158(11) 3_757 1_655 ?
P1 O3 H3A 108.8 . . ?
P2 O4 Cd1 136.945(16) . . ?
P2 O5 H5A 107.2 . . ?
P2 O6 Cd1 135.621(17) . 1_655 ?
P3 O7 Cd1 123.465(17) . . ?
P3 O8 H8A 101.5 . . ?
P3 O9 H9A 106.5 . . ?
C6 C1 C2 119.95(3) . . ?
C6 C1 P1 118.48(3) . . ?
C2 C1 P1 121.56(3) . . ?
C3 C2 C1 119.98(3) . . ?
C3 C2 H5 120.0 . . ?
C1 C2 H5 120.0 . . ?
C4 C3 C2 119.95(3) . . ?
C4 C3 H4 120.0 . . ?
C2 C3 H4 120.0 . . ?
C3 C4 C5 120.14(3) . . ?
C3 C4 H3 119.9 . . ?
C5 C4 H3 119.9 . . ?
C6 C5 C4 119.84(3) . . ?
C6 C5 H2 120.1 . . ?
C4 C5 H2 120.1 . . ?
C5 C6 C1 120.14(3) . . ?
C5 C6 H1 119.9 . . ?
C1 C6 H1 119.9 . . ?
C12 C7 C8 119.92(4) . . ?
C12 C7 P2 118.93(3) . . ?
C8 C7 P2 121.11(3) . . ?
C9 C8 C7 120.15(3) . . ?
C9 C8 H10 119.9 . . ?
C7 C8 H10 119.9 . . ?
C8 C9 C10 119.95(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.98(3) . . ?
C11 C10 H8 120.0 . . ?
C9 C10 H8 120.0 . . ?
C10 C11 C12 119.96(3) . . ?
C10 C11 H7 120.0 . . ?
C12 C11 H7 120.0 . . ?
C7 C12 C11 120.04(4) . . ?
C7 C12 H6 120.0 . . ?
C11 C12 H6 120.0 . . ?
C18 C13 C14 120.23(3) . . ?
C18 C13 P3 118.75(3) . . ?
C14 C13 P3 121.02(3) . . ?
C15 C14 C13 119.91(3) . . ?
C15 C14 H15 120.0 . . ?
C13 C14 H15 120.0 . . ?
C14 C15 C16 119.97(3) . . ?
C14 C15 H14 120.0 . . ?
C16 C15 H14 120.0 . . ?
C17 C16 C15 120.01(3) . . ?
C17 C16 H13 120.0 . . ?
C15 C16 H13 120.0 . . ?
C16 C17 C18 120.06(4) . . ?
C16 C17 H12 120.0 . . ?
C18 C17 H12 120.0 . . ?
C13 C18 C17 119.82(3) . . ?
C13 C18 H11 120.1 . . ?
C17 C18 H11 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Cd1 -23.64(2) . . . . ?
O2 P1 O1 Cd1 97.57(2) . . . . ?
C1 P1 O1 Cd1 -142.684(19) . . . . ?
O3 P1 O2 Cd1 145.99(2) . . . 3_757 ?
O1 P1 O2 Cd1 26.51(3) . . . 3_757 ?
C1 P1 O2 Cd1 -93.41(3) . . . 3_757 ?
O3 P1 O2 Cd1 -9.00(3) . . . 1_655 ?
O1 P1 O2 Cd1 -128.49(3) . . . 1_655 ?
C1 P1 O2 Cd1 111.59(3) . . . 1_655 ?
O5 P2 O4 Cd1 72.51(3) . . . . ?
O6 P2 O4 Cd1 -43.50(3) . . . . ?
C7 P2 O4 Cd1 -166.44(2) . . . . ?
O4 P2 O6 Cd1 129.36(2) . . . 1_655 ?
O5 P2 O6 Cd1 8.45(2) . . . 1_655 ?
C7 P2 O6 Cd1 -108.49(2) . . . 1_655 ?
O9 P3 O7 Cd1 -58.50(2) . . . . ?
O8 P3 O7 Cd1 52.35(3) . . . . ?
C13 P3 O7 Cd1 178.771(17) . . . . ?
O3 P1 C1 C6 117.83(3) . . . . ?
O1 P1 C1 C6 -123.05(3) . . . . ?
O2 P1 C1 C6 -4.49(4) . . . . ?
O3 P1 C1 C2 -63.11(3) . . . . ?
O1 P1 C1 C2 56.00(4) . . . . ?
O2 P1 C1 C2 174.57(3) . . . . ?
C6 C1 C2 C3 0.38(6) . . . . ?
P1 C1 C2 C3 -178.66(3) . . . . ?
C1 C2 C3 C4 -0.17(6) . . . . ?
C2 C3 C4 C5 -0.03(6) . . . . ?
C3 C4 C5 C6 0.03(5) . . . . ?
C4 C5 C6 C1 0.18(5) . . . . ?
C2 C1 C6 C5 -0.38(6) . . . . ?
P1 C1 C6 C5 178.69(3) . . . . ?
O4 P2 C7 C12 11.17(3) . . . . ?
O5 P2 C7 C12 133.58(3) . . . . ?
O6 P2 C7 C12 -113.39(3) . . . . ?
O4 P2 C7 C8 -166.67(3) . . . . ?
O5 P2 C7 C8 -44.26(3) . . . . ?
O6 P2 C7 C8 68.77(4) . . . . ?
C12 C7 C8 C9 0.03(6) . . . . ?
P2 C7 C8 C9 177.85(3) . . . . ?
C7 C8 C9 C10 0.02(6) . . . . ?
C8 C9 C10 C11 -0.05(6) . . . . ?
C9 C10 C11 C12 0.05(6) . . . . ?
C8 C7 C12 C11 -0.04(5) . . . . ?
P2 C7 C12 C11 -177.91(3) . . . . ?
C10 C11 C12 C7 0.00(6) . . . . ?
O9 P3 C13 C18 -89.21(3) . . . . ?
O8 P3 C13 C18 166.75(3) . . . . ?
O7 P3 C13 C18 35.37(3) . . . . ?
O9 P3 C13 C14 91.53(3) . . . . ?
O8 P3 C13 C14 -12.52(4) . . . . ?
O7 P3 C13 C14 -143.90(3) . . . . ?
C18 C13 C14 C15 -0.04(5) . . . . ?
P3 C13 C14 C15 179.22(3) . . . . ?
C13 C14 C15 C16 0.05(5) . . . . ?
C14 C15 C16 C17 -0.11(5) . . . . ?
C15 C16 C17 C18 0.15(6) . . . . ?
C14 C13 C18 C17 0.08(5) . . . . ?
P3 C13 C18 C17 -179.20(3) . . . . ?
C16 C17 C18 C13 -0.13(6) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.015




_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration syn


_pd_proc_2theta_range_min        4.0
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?
_pd_proc_number_of_points        21236
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_pd_proc_ls_prof_wR_factor       4.16
_refine_ls_goodness_of_fit_all   4.00
_refine_ls_R_I_factor            2.084

####################################################################### 
# 
# 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_CdPhP2
_database_code_depnum_ccdc_archive 'CCDC 1402480'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_chemical_name_mineral           CdPhP2
_cell_length_a                   16.1586(16)
_cell_length_b                   5.60337(54)
_cell_length_c                   4.46652(33)
_cell_angle_alpha                119.6039(72)
_cell_angle_beta                 94.4432(77)
_cell_angle_gamma                101.7890(80)
_cell_volume                     336.556(62)
_cell_formula_units_Z            1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .
_cell_measurement_temperature    293
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measurement_device_type  'D8 Discover, Bruker AXS'
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd Uiso 0.50000 0.50000 0.00000 1.000 0.0380 . . . .
P1 P Uiso 0.61560 0.22010 0.39200 1.000 0.0380 . . . .
O1 O Uiso 0.59150 -0.06580 0.01980 1.000 0.0380 . . . .
O2 O Uiso 0.58020 0.14050 0.62150 1.000 0.0380 . . . .
O3 O Uiso 0.57280 0.44130 0.39140 1.000 0.0380 . . . .
C1 C Uiso 0.72660 0.37180 0.54680 1.000 0.0380 . . . .
C2 C Uiso 0.76800 0.59700 0.51150 1.000 0.0380 . . . .
C3 C Uiso 0.85660 0.72030 0.63810 1.000 0.0380 . . . .
C4 C Uiso 0.90390 0.61840 0.79990 1.000 0.0380 . . . .
C5 C Uiso 0.86250 0.39320 0.83520 1.000 0.0380 . . . .
C6 C Uiso 0.77390 0.26990 0.70860 1.000 0.0380 . . . .
H2 H Uiso 0.73640 0.66520 0.40330 1.000 0.0456 . . . .
H3 H Uiso 0.88430 0.87100 0.61450 1.000 0.0456 . . . .
H4 H Uiso 0.96320 0.70090 0.88460 1.000 0.0456 . . . .
H5 H Uiso 0.89410 0.32500 0.94340 1.000 0.0456 . . . .
H6 H Uiso 0.74620 0.11920 0.73220 1.000 0.0456 . . . .


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.2261 . . yes
Cd1 O2 2.5762 . 1_554 yes
Cd1 O1 2.5319 . 1_565 yes
Cd1 O1 2.5319 . 2_655 yes
Cd1 O3 2.2261 . 2_665 yes
Cd1 O2 2.5762 . 2_666 yes
P1 O1 1.5796 . . yes
P1 O2 1.4196 . . yes
P1 O3 1.5388 . . yes
P1 C1 1.7383 . . yes
C1 C2 1.3902 . . no
C1 C6 1.3903 . . no
C2 C3 1.3896 . . no
C3 C4 1.3903 . . no
C4 C5 1.3902 . . no
C5 C6 1.3896 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 77.45 1_554 . . yes
O1 Cd1 O3 107.41 1_565 . . yes
O1 Cd1 O3 72.59 2_655 . . yes
O3 Cd1 O3 180.00 . . 2_665 yes
O2 Cd1 O3 102.55 2_666 . . yes
O1 Cd1 O2 97.63 1_565 . 1_554 yes
O1 Cd1 O2 82.37 2_655 . 1_554 yes
O2 Cd1 O3 102.55 1_554 . 2_665 yes
O2 Cd1 O2 180.00 1_554 . 2_666 yes
O1 Cd1 O1 180.00 1_565 . 2_655 yes
O1 Cd1 O3 72.59 1_565 . 2_665 yes
O1 Cd1 O2 82.37 1_565 . 2_666 yes
O1 Cd1 O3 107.41 2_655 . 2_665 yes
O1 Cd1 O2 97.63 2_655 . 2_666 yes
O2 Cd1 O3 77.45 2_666 . 2_665 yes
O1 P1 O2 105.18 . . . yes
O1 P1 O3 112.06 . . . yes
O1 P1 C1 112.66 . . . yes
O2 P1 O3 107.36 . . . yes
O2 P1 C1 109.49 . . . yes
O3 P1 C1 109.83 . . . yes
Cd1 O1 P1 114.87 1_545 . . yes
Cd1 O2 P1 109.54 1_556 . . yes
Cd1 O3 P1 138.04 . . . yes
P1 C1 C2 119.94 . . . yes
P1 C1 C6 120.10 . . . yes
C2 C1 C6 119.96 . . . no
C1 C2 C3 120.01 . . . no
C2 C3 C4 120.02 . . . no
C3 C4 C5 119.96 . . . no
C4 C5 C6 120.01 . . . no
C1 C6 C5 120.02 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 O3 P1 -20.80 1_554 . . . no
O1 Cd1 O3 P1 -114.97 1_565 . . . no
O1 Cd1 O3 P1 65.03 2_655 . . . no
O2 Cd1 O3 P1 159.20 2_666 . . . no
O2 P1 O1 Cd1 2.93 . . . 1_545 no
O3 P1 O1 Cd1 -113.40 . . . 1_545 no
C1 P1 O1 Cd1 122.14 . . . 1_545 no
O1 P1 O2 Cd1 -133.85 . . . 1_556 no
O3 P1 O2 Cd1 -14.34 . . . 1_556 no
C1 P1 O2 Cd1 104.85 . . . 1_556 no
O1 P1 O3 Cd1 -10.43 . . . . no
O2 P1 O3 Cd1 -125.44 . . . . no
C1 P1 O3 Cd1 115.59 . . . . no
O1 P1 C1 C2 99.35 . . . . no
O1 P1 C1 C6 -81.21 . . . . no
O2 P1 C1 C2 -143.98 . . . . no
O2 P1 C1 C6 35.46 . . . . no
O3 P1 C1 C2 -26.33 . . . . no
O3 P1 C1 C6 153.11 . . . . no
P1 C1 C2 C3 179.39 . . . . no
C6 C1 C2 C3 -0.04 . . . . no
P1 C1 C6 C5 -179.39 . . . . no
C2 C1 C6 C5 0.04 . . . . no
C1 C2 C3 C4 0.04 . . . . no
C2 C3 C4 C5 -0.05 . . . . no
C3 C4 C5 C6 0.05 . . . . no
C4 C5 C6 C1 -0.04 . . . . no

_chemical_name_common            Cadmiumhydrogenphenylphosphonate
_chemical_formula_moiety         'C12 H10 Cd O6 P2'
_chemical_formula_sum            'C12 H10 Cd O6 P2'
_chemical_formula_weight         424.55
_chemical_compound_source        'mechanochemical synthesis'
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             208
_exptl_absorpt_coefficient_mu    15.501

_pd_proc_2theta_range_min        4.0
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?
_pd_proc_number_of_points        21236
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_pd_proc_ls_prof_wR_factor       4.67
_refine_ls_goodness_of_fit_all   5.08
_refine_ls_R_I_factor            2.694

