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_1560426
_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
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_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            'C18 H18 N4 O8 Zn'
_chemical_formula_weight         483.73
_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
_cell_angle_alpha                91.3290(10)
_cell_angle_beta                 92.5490(10)
_cell_angle_gamma                96.1700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2628(2)
_cell_length_b                   8.6257(2)
_cell_length_c                   13.0056(4)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.38
_cell_volume                     920.29(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w 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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6047
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.7874
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053
_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     298
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0232
_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/[\s^2^(Fo^2^)+(0.0245P)^2^+0.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3031
_reflns_number_total             3254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-252-72.cif
_cod_data_source_block           5
_cod_depositor_comments
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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               1560426