#------------------------------------------------------------------------------
#$Date: 2022-08-27 05:31:07 +0300 (Sat, 27 Aug 2022) $
#$Revision: 277422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022654
loop_
_publ_author_name
'Shen, Hong'
_publ_section_title
;
 A new two-dimensional cadmium(II) coordination polymer based on the
 asymmetric dicarboxylic acid homophthalic acid: synthesis, structure and
 properties
;
_journal_coeditor_code           DG3033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008476
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cd (C9 H6 O4) (C20 H18 N4)0.5]'
_chemical_formula_moiety         'C19 H15 Cd N2 O4'
_chemical_formula_sum            'C19 H15 Cd N2 O4'
_chemical_formula_weight         447.74
_chemical_name_systematic
Poly[[μ₂-4,4'-bis(2-methylimidazol-1-yl)biphenyl-κ²N³:N^3'^]bis[μ₃-2-(2-carboxylatophenyl)acetato-κ⁵O,O':O',O'':O'']dicadmium(II)],
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5769(3)
_cell_length_b                   7.5529(4)
_cell_length_c                   18.5933(3)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.16
_cell_volume                     1740.11(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31753
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+1.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                3423
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3033sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022654
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.883
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.53581(2) 0.23915(2) 0.52137(2) 0.02534(6) Uani d 1 . .
O O1 0.61095(13) 0.5560(2) 0.51288(9) 0.0334(4) Uani d 1 . .
O O2 0.61807(16) 0.3461(2) 0.43169(10) 0.0442(5) Uani d 1 . .
O O3 0.39567(12) 0.0352(2) 0.49439(10) 0.0341(4) Uani d 1 . .
O O4 0.74333(16) 1.1154(3) 0.56097(13) 0.0608(6) Uani d 1 . .
N N1 0.55144(16) 0.2769(2) 0.64193(10) 0.0289(4) Uani d 1 . .
N N2 0.55280(17) 0.2323(3) 0.75855(10) 0.0321(4) Uani d 1 . .
C C1 0.64231(19) 0.4983(3) 0.45590(13) 0.0308(5) Uani d 1 . .
C C2 0.70932(18) 0.6132(3) 0.41515(12) 0.0271(5) Uani d 1 . .
C C3 0.7119(2) 0.5657(3) 0.34299(13) 0.0362(5) Uani d 1 . .
H H3 0.6708 0.4703 0.3225 0.043 Uiso calc 1 . .
C C4 0.7741(2) 0.6575(4) 0.30159(14) 0.0435(6) Uani d 1 . .
H H4 0.7735 0.6266 0.2531 0.052 Uiso calc 1 . .
C C5 0.8374(2) 0.7957(4) 0.33259(15) 0.0445(6) Uani d 1 . .
H H5 0.8813 0.8563 0.3054 0.053 Uiso calc 1 . .
C C6 0.8357(2) 0.8440(3) 0.40375(15) 0.0391(6) Uani d 1 . .
H H6 0.8790 0.9373 0.4240 0.047 Uiso calc 1 . .
C C7 0.77096(18) 0.7571(3) 0.44637(12) 0.0277(5) Uani d 1 . .
C C8 0.77736(19) 0.8219(3) 0.52393(13) 0.0324(5) Uani d 1 . .
H H8A 0.7576 0.7256 0.5536 0.039 Uiso calc 1 . .
H H8B 0.8515 0.8541 0.5431 0.039 Uiso calc 1 . .
C C9 0.70553(19) 0.9788(3) 0.53128(12) 0.0304(5) Uani d 1 . .
C C10 0.4805(3) -0.0156(4) 0.67494(15) 0.0550(8) Uani d 1 . .
H H10A 0.4170 -0.0061 0.6383 0.082 Uiso calc 1 . .
H H10B 0.4617 -0.0649 0.7186 0.082 Uiso calc 1 . .
H H10C 0.5321 -0.0911 0.6576 0.082 Uiso calc 1 . .
C C11 0.52814(19) 0.1623(3) 0.69086(12) 0.0296(5) Uani d 1 . .
C C12 0.5920(2) 0.4252(3) 0.68000(13) 0.0422(6) Uani d 1 . .
H H12 0.6153 0.5270 0.6592 0.051 Uiso calc 1 . .
C C13 0.5929(3) 0.4011(4) 0.75185(14) 0.0470(7) Uani d 1 . .
H H13 0.6157 0.4813 0.7893 0.056 Uiso calc 1 . .
C C14 0.53384(19) 0.1550(3) 0.82596(12) 0.0298(5) Uani d 1 . .
C C15 0.4569(2) 0.2301(3) 0.86091(13) 0.0359(5) Uani d 1 . .
H H15 0.4142 0.3223 0.8390 0.043 Uiso calc 1 . .
C C16 0.4433(2) 0.1683(3) 0.92859(13) 0.0341(5) Uani d 1 . .
H H16 0.3914 0.2202 0.9519 0.041 Uiso calc 1 . .
C C17 0.5933(2) 0.0127(3) 0.85649(12) 0.0336(5) Uani d 1 . .
H H17 0.6428 -0.0414 0.8318 0.040 Uiso calc 1 . .
C C18 0.5790(2) -0.0496(3) 0.92435(12) 0.0323(5) Uani d 1 . .
H H18 0.6191 -0.1463 0.9447 0.039 Uiso calc 1 . .
C C19 0.50564(18) 0.0302(3) 0.96263(11) 0.0254(4) Uani d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 O2 . . 136.28(7) ?
N1 Cd1 O3 . 3_656 105.93(7) ?
O2 Cd1 O3 . 3_656 89.95(6) ?
N1 Cd1 O3 . . 103.51(7) ?
O2 Cd1 O3 . . 120.20(7) ?
O3 Cd1 O3 3_656 . 70.15(6) ?
N1 Cd1 O1 . 3_666 96.61(6) ?
O2 Cd1 O1 . 3_666 90.13(6) ?
O3 Cd1 O1 3_656 3_666 146.95(6) ?
O3 Cd1 O1 . 3_666 81.41(6) ?
N1 Cd1 O1 . . 88.45(6) ?
O2 Cd1 O1 . . 53.53(6) ?
O3 Cd1 O1 3_656 . 133.00(5) ?
O3 Cd1 O1 . . 150.34(6) ?
O1 Cd1 O1 3_666 . 70.19(6) ?
C1 O1 Cd1 . 3_666 109.46(14) ?
C1 O1 Cd1 . . 84.41(13) ?
Cd1 O1 Cd1 3_666 . 109.80(6) ?
C1 O2 Cd1 . . 100.19(15) ?
C9 O3 Cd1 3_666 3_656 104.42(14) ?
C9 O3 Cd1 3_666 . 143.07(15) ?
Cd1 O3 Cd1 3_656 . 109.85(6) ?
C11 N1 C12 . . 106.54(19) ?
C11 N1 Cd1 . . 127.88(15) ?
C12 N1 Cd1 . . 125.53(15) ?
C11 N2 C13 . . 107.79(19) ?
C11 N2 C14 . . 127.3(2) ?
C13 N2 C14 . . 124.7(2) ?
O2 C1 O1 . . 121.6(2) ?
O2 C1 C2 . . 118.1(2) ?
O1 C1 C2 . . 120.3(2) ?
C3 C2 C7 . . 119.7(2) ?
C3 C2 C1 . . 116.4(2) ?
C7 C2 C1 . . 123.9(2) ?
C4 C3 C2 . . 121.2(2) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 119.4(2) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 120.0(2) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 121.9(2) ?
C5 C6 H6 . . 119.0 ?
C7 C6 H6 . . 119.0 ?
C6 C7 C2 . . 117.7(2) ?
C6 C7 C8 . . 116.7(2) ?
C2 C7 C8 . . 125.5(2) ?
C9 C8 C7 . . 113.91(19) ?
C9 C8 H8A . . 108.8 ?
C7 C8 H8A . . 108.8 ?
C9 C8 H8B . . 108.8 ?
C7 C8 H8B . . 108.8 ?
H8A C8 H8B . . 107.7 ?
O4 C9 O3 . 3_666 121.3(2) ?
O4 C9 C8 . . 120.6(2) ?
O3 C9 C8 3_666 . 118.1(2) ?
C11 C10 H10A . . 109.5 ?
C11 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C11 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 N2 . . 110.0(2) ?
N1 C11 C10 . . 125.8(2) ?
N2 C11 C10 . . 124.2(2) ?
C13 C12 N1 . . 109.8(2) ?
C13 C12 H12 . . 125.1 ?
N1 C12 H12 . . 125.1 ?
C12 C13 N2 . . 105.8(2) ?
C12 C13 H13 . . 127.1 ?
N2 C13 H13 . . 127.1 ?
C17 C14 C15 . . 120.2(2) ?
C17 C14 N2 . . 121.1(2) ?
C15 C14 N2 . . 118.6(2) ?
C14 C15 C16 . . 119.9(2) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C15 C16 C19 . . 121.4(2) ?
C15 C16 H16 . . 119.3 ?
C19 C16 H16 . . 119.3 ?
C14 C17 C18 . . 119.7(2) ?
C14 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
C17 C18 C19 . . 121.2(2) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C16 C19 C18 . . 117.5(2) ?
C16 C19 C19 . 3_657 121.1(3) ?
C18 C19 C19 . 3_657 121.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.2346(18) ?
Cd1 O2 . 2.2571(17) ?
Cd1 O3 3_656 2.2826(15) ?
Cd1 O3 . 2.3296(16) ?
Cd1 O1 3_666 2.4093(16) ?
Cd1 O1 . 2.5875(17) ?
O1 C1 . 1.269(3) ?
O1 Cd1 3_666 2.4093(16) ?
O2 C1 . 1.253(3) ?
O3 C9 3_666 1.285(3) ?
O3 Cd1 3_656 2.2826(15) ?
O4 C9 . 1.227(3) ?
N1 C11 . 1.324(3) ?
N1 C12 . 1.376(3) ?
N2 C11 . 1.351(3) ?
N2 C13 . 1.384(3) ?
N2 C14 . 1.439(3) ?
C1 C2 . 1.502(3) ?
C2 C3 . 1.395(3) ?
C2 C7 . 1.402(3) ?
C3 C4 . 1.375(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.376(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.394(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.512(3) ?
C8 C9 . 1.511(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 O3 3_666 1.285(3) ?
C10 C11 . 1.480(3) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C12 C13 . 1.347(3) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C17 . 1.375(3) ?
C14 C15 . 1.377(3) ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.9300 ?
C16 C19 . 1.391(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.387(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.395(3) ?
C18 H18 . 0.9300 ?
C19 C19 3_657 1.492(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8A O1 . 0.97 2.27 2.882(3) 120.5
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 O2 C1 O1 . . . . -6.1(3) ?
Cd1 O2 C1 C2 . . . . 174.45(17) ?
Cd1 O1 C1 O2 3_666 . . . -103.8(2) ?
Cd1 O1 C1 O2 . . . . 5.2(2) ?
Cd1 O1 C1 C2 3_666 . . . 75.6(2) ?
Cd1 O1 C1 C2 . . . . -175.3(2) ?
O2 C1 C2 C3 . . . . 19.0(3) ?
O1 C1 C2 C3 . . . . -160.5(2) ?
O2 C1 C2 C7 . . . . -158.3(2) ?
O1 C1 C2 C7 . . . . 22.2(3) ?
C7 C2 C3 C4 . . . . 0.1(4) ?
C1 C2 C3 C4 . . . . -177.4(2) ?
C2 C3 C4 C5 . . . . 1.9(4) ?
C3 C4 C5 C6 . . . . -1.8(4) ?
C4 C5 C6 C7 . . . . -0.2(4) ?
C5 C6 C7 C2 . . . . 2.1(4) ?
C5 C6 C7 C8 . . . . 179.4(2) ?
C3 C2 C7 C6 . . . . -2.0(3) ?
C1 C2 C7 C6 . . . . 175.2(2) ?
C3 C2 C7 C8 . . . . -179.1(2) ?
C1 C2 C7 C8 . . . . -1.8(3) ?
C6 C7 C8 C9 . . . . 84.1(3) ?
C2 C7 C8 C9 . . . . -98.8(3) ?
C7 C8 C9 O4 . . . . -124.7(3) ?
C7 C8 C9 O3 . . . 3_666 55.3(3) ?
C12 N1 C11 N2 . . . . -0.2(3) ?
Cd1 N1 C11 N2 . . . . 177.50(15) ?
C12 N1 C11 C10 . . . . 178.9(3) ?
Cd1 N1 C11 C10 . . . . -3.4(4) ?
C13 N2 C11 N1 . . . . 0.6(3) ?
C14 N2 C11 N1 . . . . 176.0(2) ?
C13 N2 C11 C10 . . . . -178.5(3) ?
C14 N2 C11 C10 . . . . -3.1(4) ?
C11 N1 C12 C13 . . . . -0.3(3) ?
Cd1 N1 C12 C13 . . . . -178.1(2) ?
N1 C12 C13 N2 . . . . 0.7(3) ?
C11 N2 C13 C12 . . . . -0.8(3) ?
C14 N2 C13 C12 . . . . -176.3(2) ?
C11 N2 C14 C17 . . . . 71.8(3) ?
C13 N2 C14 C17 . . . . -113.6(3) ?
C11 N2 C14 C15 . . . . -110.4(3) ?
C13 N2 C14 C15 . . . . 64.3(3) ?
C17 C14 C15 C16 . . . . 3.4(4) ?
N2 C14 C15 C16 . . . . -174.5(2) ?
C14 C15 C16 C19 . . . . -0.3(4) ?
C15 C14 C17 C18 . . . . -3.0(4) ?
N2 C14 C17 C18 . . . . 174.8(2) ?
C14 C17 C18 C19 . . . . -0.4(4) ?
C15 C16 C19 C18 . . . . -3.0(4) ?
C15 C16 C19 C19 . . . 3_657 177.0(3) ?
C17 C18 C19 C16 . . . . 3.3(3) ?
C17 C18 C19 C19 . . . 3_657 -176.6(3) ?

_cod_database_fobs_code 2022654
