Seven new Zn(II)/Cd(II) coordination polymers with 2-(hydroxymethyl)-1 H -benzo[ d ]imidazole-5-carboxylic acid: Synthesis, structures and properties
Wang, Xin-Fang; Zhou, Sheng-Bin; Du, Ceng-Ceng; Wang, Duo-Zhi; Jia, Dianzeng; Journal of Solid State Chemistry 252 (2017) 72–85; doi:10.1016/j.jssc.2017.04.039

data_1560425
_publ_section_title
;
 Seven new Zn(II)/Cd(II) coordination polymers with 2-(hydroxymethyl)-1 H
 -benzo[ d ]imidazole-5-carboxylic acid: Synthesis, structures and
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              72
_journal_page_last               85
_journal_paper_doi               10.1016/j.jssc.2017.04.039
_journal_volume                  252
_journal_year                    2017
_chemical_formula_sum            'C28 H22 N6 O10 S Zn2'
_chemical_formula_weight         765.31
_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                 92.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8680(6)
_cell_length_b                   10.7208(6)
_cell_length_c                   17.4324(8)
_cell_measurement_reflns_used    2465
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.34
_cell_volume                     2775.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+1.9064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2123
_reflns_number_total             2492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-252-72.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560425
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.729
_shelx_res_checksum              54644
_shelx_hkl_checksum              85923