Syntheses, structures and characterization of isomorphous Co^II^and Ni^II^ coordination polymers based on 2-[(1<i>H</i>-imidazol-1-yl)methyl]-6-methyl-1<i>H</i>-benzimidazole and benzene-1,4-dicarboxylate
Huang, Qiu-Ying; Zhao, Yang; Meng, Xiang-Ru; Acta Crystallographica Section C 73 (2017) 645–651; doi:10.1107/S2053229617010877

data_2020837
_publ_section_title
;
 Syntheses, structures and characterization of isomorphous Co^II^and
 Ni^II^ coordination polymers based on
 2-[(1<i>H</i>-imidazol-1-yl)methyl]-6-methyl-1<i>H</i>-benzimidazole and
 benzene-1,4-dicarboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              645
_journal_page_last               651
_journal_paper_doi               10.1107/S2053229617010877
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Co (C8 H4 O4) (C12 H11 N4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C32 H32 Co N8 O6, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Co N8 O8'
_chemical_formula_weight         719.62
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquabis{2-[(1<i>H</i>-imidazol-1-yl)methyl]-6-methyl-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}cobalt(II)]-\m~2~-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^] dihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.264(3)
_cell_length_b                   9.0189(18)
_cell_length_c                   14.709(3)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9003
_cell_measurement_theta_min      1.8199
_cell_volume                     1682.3(7)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17412
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Prism
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.9676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3047
_reflns_number_total             3211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3204sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1682.4(6)
_cod_database_code               2020837
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.899
_shelx_hkl_checksum              14966
_shelx_res_checksum              11930
_cod_database_fobs_code 2020837