#------------------------------------------------------------------------------
#$Date: 2021-05-18 11:05:11 +0300 (Tue, 18 May 2021) $
#$Revision: 265297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562638.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_1562638
loop_
_publ_author_name
'Chen, Zhi-Hao'
'Zhao, Yue'
'Chen, Shui-Sheng'
'Wang, Peng'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis and characterization of d10 metal complexes with mixed
 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              215
_journal_page_last               226
_journal_paper_doi               10.1016/j.jssc.2013.03.042
_journal_volume                  202
_journal_year                    2013
_chemical_formula_sum            'C20 H14 Cd N4 O4'
_chemical_formula_weight         486.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.743(2)
_cell_angle_beta                 90.027(2)
_cell_angle_gamma                112.287(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3451(9)
_cell_length_b                   10.1109(10)
_cell_length_c                   11.2679(11)
_cell_measurement_temperature    293(2)
_cell_volume                     861.65(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+1.3726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2916
_reflns_number_total             2982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-215.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.90705(4) 0.40132(3) 0.63863(3) 0.02502(11) Uani 1 1 d . . .
C1 C 0.2655(5) 0.3779(5) 0.1243(4) 0.0290(9) Uani 1 1 d . . .
C2 C 0.3510(5) 0.3870(4) 0.2337(4) 0.0278(8) Uani 1 1 d . . .
H2 H 0.3993 0.4761 0.2876 0.033 Uiso 1 1 calc R . .
C3 C 0.3646(5) 0.2635(4) 0.2626(4) 0.0260(8) Uani 1 1 d . . .
C4 C 0.2948(5) 0.1313(5) 0.1796(4) 0.0325(9) Uani 1 1 d . . .
H4 H 0.3047 0.0485 0.1977 0.039 Uiso 1 1 calc R . .
C5 C 0.2116(6) 0.1222(5) 0.0714(4) 0.0385(10) Uani 1 1 d . . .
H5 H 0.1652 0.0336 0.0166 0.046 Uiso 1 1 calc R . .
C6 C 0.1969(6) 0.2446(5) 0.0441(4) 0.0364(10) Uani 1 1 d . . .
H6 H 0.1400 0.2376 -0.0292 0.044 Uiso 1 1 calc R . .
C7 C 0.1816(6) 0.6932(5) 0.1006(4) 0.0341(10) Uani 1 1 d . . .
H7 H 0.1528 0.7729 0.1300 0.041 Uiso 1 1 calc R . .
C8 C 0.2395(6) 0.5291(5) -0.0254(4) 0.0377(10) Uani 1 1 d . . .
H8 H 0.2587 0.4749 -0.0960 0.045 Uiso 1 1 calc R . .
C9 C 0.2441(5) 0.5035(5) 0.0885(4) 0.0305(9) Uani 1 1 d . . .
C10 C 0.5325(5) 0.1870(4) 0.5232(4) 0.0280(9) Uani 1 1 d . . .
H10 H 0.5312 0.1255 0.5754 0.034 Uiso 1 1 calc R . .
C11 C 0.6051(5) 0.3725(4) 0.4380(3) 0.0271(8) Uani 1 1 d . . .
H11 H 0.6654 0.4644 0.4211 0.033 Uiso 1 1 calc R . .
C12 C 0.4575(5) 0.2705(4) 0.3755(4) 0.0262(8) Uani 1 1 d . . .
C13 C 1.1448(5) -0.1373(4) 0.6955(3) 0.0234(8) Uani 1 1 d . . .
C14 C 1.0594(5) -0.0574(4) 0.6571(3) 0.0240(8) Uani 1 1 d . . .
H14 H 0.9557 -0.1052 0.6086 0.029 Uiso 1 1 calc R . .
C15 C 1.1280(5) 0.0943(4) 0.6905(3) 0.0245(8) Uani 1 1 d . . .
C16 C 1.2885(5) 0.1645(4) 0.7563(4) 0.0293(9) Uani 1 1 d . . .
H16 H 1.3386 0.2659 0.7749 0.035 Uiso 1 1 calc R . .
C17 C 1.3743(5) 0.0848(5) 0.7946(4) 0.0339(10) Uani 1 1 d . . .
H17 H 1.4811 0.1328 0.8393 0.041 Uiso 1 1 calc R . .
C18 C 1.3022(5) -0.0649(4) 0.7666(4) 0.0291(9) Uani 1 1 d . . .
H18 H 1.3580 -0.1182 0.7951 0.035 Uiso 1 1 calc R . .
C19 C 1.0664(5) -0.3003(4) 0.6681(4) 0.0251(8) Uani 1 1 d . . .
C20 C 1.0274(5) 0.1820(4) 0.6636(3) 0.0267(8) Uani 1 1 d . . .
N1 N 0.2081(4) 0.6094(4) 0.1693(3) 0.0296(7) Uani 1 1 d . . .
N2 N 0.2011(5) 0.6499(4) -0.0155(3) 0.0358(8) Uani 1 1 d . . .
H2A H 0.1911 0.6909 -0.0740 0.043 Uiso 1 1 calc R . .
N3 N 0.4129(4) 0.1524(4) 0.4313(3) 0.0282(7) Uani 1 1 d . . .
H3 H 0.3245 0.0714 0.4107 0.034 Uiso 1 1 calc R . .
N4 N 0.6521(4) 0.3188(4) 0.5306(3) 0.0265(7) Uani 1 1 d . . .
O1 O 1.0959(4) -0.3658(3) 0.7443(3) 0.0335(7) Uani 1 1 d . . .
O2 O 0.9723(4) -0.3678(3) 0.5717(3) 0.0319(6) Uani 1 1 d . . .
O3 O 0.8694(4) 0.1211(3) 0.6292(3) 0.0346(7) Uani 1 1 d . . .
O4 O 1.1081(4) 0.3194(3) 0.6833(3) 0.0353(7) Uani 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O4 Cd1 N4 138.75(11) . .
O4 Cd1 O1 87.28(10) . 1_565
N4 Cd1 O1 133.76(11) . 1_565
O4 Cd1 N1 93.51(11) . 2_666
N4 Cd1 N1 96.27(12) . 2_666
O1 Cd1 N1 81.76(11) 1_565 2_666
O4 Cd1 O2 123.94(10) . 1_565
N4 Cd1 O2 87.06(11) . 1_565
O1 Cd1 O2 54.19(9) 1_565 1_565
N1 Cd1 O2 115.39(11) 2_666 1_565
O4 Cd1 O2 80.24(10) . 2_756
N4 Cd1 O2 83.81(11) . 2_756
O1 Cd1 O2 105.29(10) 1_565 2_756
N1 Cd1 O2 170.21(10) 2_666 2_756
O2 Cd1 O2 74.40(10) 1_565 2_756
O4 Cd1 C19 107.43(11) . 1_565
N4 Cd1 C19 110.60(12) . 1_565
O1 Cd1 C19 27.04(11) 1_565 1_565
N1 Cd1 C19 98.31(11) 2_666 1_565
O2 Cd1 C19 27.20(11) 1_565 1_565
O2 Cd1 C19 90.79(10) 2_756 1_565
C6 C1 C2 118.9(4) . .
C6 C1 C9 117.7(4) . .
C2 C1 C9 123.4(4) . .
C3 C2 C1 120.5(4) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 119.1(4) . .
C2 C3 C12 121.6(4) . .
C4 C3 C12 119.2(4) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.0(4) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 121.0(4) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 N2 112.0(4) . .
N1 C7 H7 124.0 . .
N2 C7 H7 124.0 . .
C9 C8 N2 106.4(4) . .
C9 C8 H8 126.8 . .
N2 C8 H8 126.8 . .
C8 C9 N1 109.1(4) . .
C8 C9 C1 127.3(4) . .
N1 C9 C1 123.3(4) . .
N4 C10 N3 111.6(3) . .
N4 C10 H10 124.2 . .
N3 C10 H10 124.2 . .
C12 C11 N4 109.6(3) . .
C12 C11 H11 125.2 . .
N4 C11 H11 125.2 . .
C11 C12 N3 105.7(3) . .
C11 C12 C3 132.1(4) . .
N3 C12 C3 121.7(4) . .
C14 C13 C18 119.6(3) . .
C14 C13 C19 121.0(4) . .
C18 C13 C19 119.3(3) . .
C13 C14 C15 120.4(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 119.1(4) . .
C16 C15 C20 119.5(3) . .
C14 C15 C20 121.3(4) . .
C17 C16 C15 120.5(4) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 120.0(4) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
O1 C19 O2 121.9(3) . .
O1 C19 C13 118.1(4) . .
O2 C19 C13 120.0(3) . .
O1 C19 Cd1 59.0(2) . 1_545
O2 C19 Cd1 63.0(2) . 1_545
C13 C19 Cd1 174.4(3) . 1_545
O3 C20 O4 122.5(4) . .
O3 C20 C15 120.6(3) . .
O4 C20 C15 116.8(4) . .
C7 N1 C9 104.6(3) . .
C7 N1 Cd1 120.9(3) . 2_666
C9 N1 Cd1 129.5(3) . 2_666
C7 N2 C8 107.8(3) . .
C7 N2 H2A 126.1 . .
C8 N2 H2A 126.1 . .
C10 N3 C12 107.4(3) . .
C10 N3 H3 126.3 . .
C12 N3 H3 126.3 . .
C10 N4 C11 105.6(3) . .
C10 N4 Cd1 123.8(3) . .
C11 N4 Cd1 128.6(3) . .
C19 O1 Cd1 94.0(2) . 1_545
C19 O2 Cd1 89.8(2) . 1_545
C19 O2 Cd1 123.7(2) . 2_756
Cd1 O2 Cd1 105.60(10) 1_545 2_756
C20 O4 Cd1 103.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.228(3) .
Cd1 N4 2.231(3) .
Cd1 O1 2.363(3) 1_565
Cd1 N1 2.372(3) 2_666
Cd1 O2 2.451(3) 1_565
Cd1 O2 2.590(3) 2_756
Cd1 C19 2.751(4) 1_565
C1 C6 1.386(6) .
C1 C2 1.395(6) .
C1 C9 1.472(6) .
C2 C3 1.392(5) .
C2 H2 0.9300 .
C3 C4 1.394(6) .
C3 C12 1.465(5) .
C4 C5 1.373(6) .
C4 H4 0.9300 .
C5 C6 1.377(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.324(5) .
C7 N2 1.331(6) .
C7 H7 0.9300 .
C8 C9 1.359(6) .
C8 N2 1.361(6) .
C8 H8 0.9300 .
C9 N1 1.396(5) .
C10 N4 1.315(5) .
C10 N3 1.338(5) .
C10 H10 0.9300 .
C11 C12 1.358(6) .
C11 N4 1.382(5) .
C11 H11 0.9300 .
C12 N3 1.379(5) .
C13 C14 1.383(5) .
C13 C18 1.398(6) .
C13 C19 1.493(5) .
C14 C15 1.393(5) .
C14 H14 0.9300 .
C15 C16 1.389(6) .
C15 C20 1.500(5) .
C16 C17 1.384(6) .
C16 H16 0.9300 .
C17 C18 1.373(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O1 1.253(5) .
C19 O2 1.257(5) .
C19 Cd1 2.751(4) 1_545
C20 O3 1.251(5) .
C20 O4 1.268(5) .
N1 Cd1 2.372(3) 2_666
N2 H2A 0.8600 .
N3 H3 0.8600 .
O1 Cd1 2.363(3) 1_545
O2 Cd1 2.451(3) 1_545
O2 Cd1 2.590(3) 2_756
