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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204578.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204578
loop_
_publ_author_name
'Lin, Zhi-En'
'Sun, Yan-Qiong'
'Zhang, Jie'
'Wei, Qiao-Hua'
'Yang, Guo-Yu'
_publ_section_title
;
 Cd(2,2'-bipy)(H2PO4)2: the first cadmium phosphate with an organic
 amine acting as a ligandElectronic supplementary information (ESI)
 available: IR spectrum, X-ray powder diffraction patterns
 (experimental and simulated) and TGA curve for Cd(2,2'-bipy)(H2PO4)2,
 and table of hydrogen bond lengths and angles. See
 http://www.rsc.org/suppdata/jm/b2/b211928e/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              447
_journal_paper_doi               10.1039/b211928e
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C10 H12 Cd N2 O8 P2'
_chemical_formula_weight         462.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3225(11)
_cell_length_b                   17.9157(15)
_cell_length_c                   13.8165(13)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.06
_cell_volume                     2938.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4841
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+42.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                2007
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211928e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.10123(5) 0.46301(3) 0.37888(4) 0.02247(18) Uani 1 1 d . . .
P1 P 0.16255(16) 0.51595(11) 0.14371(15) 0.0219(5) Uani 1 1 d . . .
P2 P 0.14948(18) 0.65487(11) 0.43172(15) 0.0249(5) Uani 1 1 d . . .
O1 O 0.1654(5) 0.5817(3) 0.3833(4) 0.0321(13) Uani 1 1 d . . .
O2 O 0.1014(5) 0.5517(3) 0.0444(4) 0.0319(13) Uani 1 1 d . . .
O3 O 0.0837(4) 0.4736(3) 0.1913(4) 0.0256(12) Uani 1 1 d . . .
O4 O 0.0212(5) 0.6672(3) 0.4220(4) 0.0370(15) Uani 1 1 d . . .
H1 H -0.0070 0.6280 0.4340 0.055 Uiso 1 1 calc R . .
O5 O 0.1805(5) 0.7189(3) 0.3681(4) 0.0416(16) Uani 1 1 d . . .
H2 H 0.2116 0.7527 0.4055 0.062 Uiso 1 1 calc R . .
O6 O 0.2618(4) 0.4662(3) 0.1320(4) 0.0353(14) Uani 1 1 d . . .
H3 H 0.2367 0.4279 0.1018 0.053 Uiso 1 1 calc R . .
O7 O 0.2248(5) 0.5785(3) 0.2164(4) 0.0328(14) Uani 1 1 d . . .
H4 H 0.2040 0.5777 0.2681 0.049 Uiso 1 1 calc R . .
O8 O 0.2171(5) 0.6612(3) 0.5396(4) 0.0337(14) Uani 1 1 d . . .
N1 N 0.2803(6) 0.4211(4) 0.3879(5) 0.0297(16) Uani 1 1 d . . .
N2 N 0.0941(6) 0.3339(4) 0.3658(5) 0.0293(16) Uani 1 1 d . . .
C1 C 0.3693(7) 0.4649(6) 0.3952(7) 0.042(2) Uani 1 1 d . . .
H5 H 0.3625 0.5153 0.4088 0.051 Uiso 1 1 calc R . .
C2 C 0.4710(8) 0.4401(7) 0.3837(8) 0.055(3) Uani 1 1 d . . .
H6 H 0.5308 0.4729 0.3894 0.066 Uiso 1 1 calc R . .
C3 C 0.4819(8) 0.3668(7) 0.3637(8) 0.056(3) Uani 1 1 d . . .
H7 H 0.5495 0.3484 0.3556 0.068 Uiso 1 1 calc R . .
C4 C 0.3904(9) 0.3194(6) 0.3557(7) 0.053(3) Uani 1 1 d . . .
H8 H 0.3960 0.2691 0.3409 0.064 Uiso 1 1 calc R . .
C5 C 0.2897(7) 0.3478(5) 0.3700(6) 0.036(2) Uani 1 1 d . . .
C6 C 0.1916(8) 0.2993(5) 0.3690(6) 0.035(2) Uani 1 1 d . . .
C7 C 0.1997(10) 0.2229(5) 0.3735(8) 0.053(3) Uani 1 1 d . . .
H9 H 0.2674 0.1996 0.3744 0.064 Uiso 1 1 calc R . .
C8 C 0.1077(11) 0.1813(5) 0.3766(8) 0.058(3) Uani 1 1 d . . .
H10 H 0.1128 0.1295 0.3799 0.069 Uiso 1 1 calc R . .
C9 C 0.0073(10) 0.2162(5) 0.3747(7) 0.047(3) Uani 1 1 d . . .
H11 H -0.0564 0.1891 0.3767 0.057 Uiso 1 1 calc R . .
C10 C 0.0057(8) 0.2935(5) 0.3698(6) 0.038(2) Uani 1 1 d . . .
H12 H -0.0609 0.3181 0.3694 0.046 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Cd1 O1 103.9(2) 2 . ?
O3 Cd1 O2 99.79(19) 2 6_566 ?
O1 Cd1 O2 100.00(19) . 6_566 ?
O3 Cd1 N1 154.6(2) 2 . ?
O1 Cd1 N1 89.0(2) . . ?
O2 Cd1 N1 99.4(2) 6_566 . ?
O3 Cd1 N2 92.2(2) 2 . ?
O1 Cd1 N2 160.8(2) . . ?
O2 Cd1 N2 87.3(2) 6_566 . ?
N1 Cd1 N2 72.2(2) . . ?
O3 Cd1 O3 75.74(19) 2 . ?
O1 Cd1 O3 83.75(18) . . ?
O2 Cd1 O3 174.83(18) 6_566 . ?
N1 Cd1 O3 84.2(2) . . ?
N2 Cd1 O3 90.23(19) . . ?
O3 P1 O2 112.5(3) . . ?
O3 P1 O6 111.9(3) . . ?
O2 P1 O6 111.1(3) . . ?
O3 P1 O7 110.0(3) . . ?
O2 P1 O7 108.5(3) . . ?
O6 P1 O7 102.4(3) . . ?
O8 P2 O1 113.7(3) . . ?
O8 P2 O5 110.5(3) . . ?
O1 P2 O5 108.1(3) . . ?
O8 P2 O4 110.6(3) . . ?
O1 P2 O4 109.5(3) . . ?
O5 P2 O4 104.0(3) . . ?
P2 O1 Cd1 138.0(3) . . ?
P1 O2 Cd1 135.8(3) . 6_565 ?
P1 O3 Cd1 123.6(3) . 2 ?
P1 O3 Cd1 126.1(3) . . ?
Cd1 O3 Cd1 103.50(19) 2 . ?
P2 O4 H1 109.5 . . ?
P2 O5 H2 109.5 . . ?
P1 O6 H3 109.5 . . ?
P1 O7 H4 109.5 . . ?
C1 N1 C5 118.6(8) . . ?
C1 N1 Cd1 124.8(6) . . ?
C5 N1 Cd1 115.9(6) . . ?
C10 N2 C6 119.0(7) . . ?
C10 N2 Cd1 123.9(6) . . ?
C6 N2 Cd1 116.3(6) . . ?
N1 C1 C2 123.8(10) . . ?
N1 C1 H5 118.1 . . ?
C2 C1 H5 118.1 . . ?
C3 C2 C1 118.6(10) . . ?
C3 C2 H6 120.7 . . ?
C1 C2 H6 120.7 . . ?
C2 C3 C4 119.0(9) . . ?
C2 C3 H7 120.5 . . ?
C4 C3 H7 120.5 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H8 120.1 . . ?
C5 C4 H8 120.1 . . ?
N1 C5 C4 120.2(9) . . ?
N1 C5 C6 117.5(7) . . ?
C4 C5 C6 122.3(8) . . ?
N2 C6 C7 121.1(9) . . ?
N2 C6 C5 116.6(7) . . ?
C7 C6 C5 122.3(9) . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H9 120.2 . . ?
C6 C7 H9 120.2 . . ?
C7 C8 C9 119.9(9) . . ?
C7 C8 H10 120.0 . . ?
C9 C8 H10 120.0 . . ?
C8 C9 C10 117.0(9) . . ?
C8 C9 H11 121.5 . . ?
C10 C9 H11 121.5 . . ?
N2 C10 C9 123.3(9) . . ?
N2 C10 H12 118.4 . . ?
C9 C10 H12 118.4 . . ?
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 O3 2.233(5) 2 ?
Cd1 O1 2.263(5) . ?
Cd1 O2 2.301(5) 6_566 ?
Cd1 N1 2.302(6) . ?
Cd1 N2 2.319(6) . ?
Cd1 O3 2.550(5) . ?
P1 O3 1.514(5) . ?
P1 O2 1.519(6) . ?
P1 O6 1.556(5) . ?
P1 O7 1.562(5) . ?
P2 O8 1.505(6) . ?
P2 O1 1.508(5) . ?
P2 O5 1.554(6) . ?
P2 O4 1.566(6) . ?
O2 Cd1 2.301(5) 6_565 ?
O3 Cd1 2.233(5) 2 ?
O4 H1 0.8200 . ?
O5 H2 0.8200 . ?
O6 H3 0.8200 . ?
O7 H4 0.8200 . ?
N1 C1 1.331(11) . ?
N1 C5 1.348(10) . ?
N2 C10 1.322(11) . ?
N2 C6 1.343(10) . ?
C1 C2 1.379(13) . ?
C1 H5 0.9300 . ?
C2 C3 1.356(15) . ?
C2 H6 0.9300 . ?
C3 C4 1.391(15) . ?
C3 H7 0.9300 . ?
C4 C5 1.404(12) . ?
C4 H8 0.9300 . ?
C5 C6 1.486(13) . ?
C6 C7 1.371(12) . ?
C7 C8 1.367(15) . ?
C7 H9 0.9300 . ?
C8 C9 1.380(14) . ?
C8 H10 0.9300 . ?
C9 C10 1.386(12) . ?
C9 H11 0.9300 . ?
C10 H12 0.9300 . ?
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
O4 H1 O2 0.82 1.87 2.675(8) 166.8 2
O5 H2 O8 0.82 1.84 2.640(8) 166.1 7_566
O6 H3 O8 0.82 1.80 2.601(8) 166.1 6_565
O7 H4 O1 0.82 1.78 2.600(7) 175.8 .
