Crystal structure of poly[diaqua-(m3-3′,5′-dicarboxy-[1,1′-biphenyl]-3,4-dicarboxylato-K4 O,O′:O″:O‴) cadmium(II)], C16H11O10Cd
Luo, Jie; Gu, Guang-Na; Zheng, Ying-Li; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 85–86; doi:10.1515/ncrs-2020-0420

data_8104889
_publ_section_title
;
 Crystal structure of
 poly[diaqua-(m3-3&#x2032;,5&#x2032;-dicarboxy-[1,1&#x2032;-biphenyl]-3,4-dicarboxylato-K4
 O,O&#x2032;:O&#x2033;:O&#x2034;) cadmium(II)], C16H11O10Cd
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_page_last               86
_journal_paper_doi               10.1515/ncrs-2020-0420
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C16 H12 Cd O10'
_chemical_formula_weight         476.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.162(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.026(3)
_cell_length_b                   6.3807(6)
_cell_length_c                   19.738(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3244.6(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9282
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.496
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    1.405
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+7.7274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2521
_reflns_number_total             3010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0420_suppl.cif
_cod_data_source_block           4
_cod_original_cell_volume        3244.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104889
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.712