A new two-dimensional Cd<sup>II</sup> coordination polymer based on 2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole and benzene-1,2-dicarboxylate: synthesis, crystal structure and characterization.
Yang, Huai Xia; Yang, Yan Qiu; Cheng, Di; Li, Ya Xue; Meng, Xiang Ru; Acta crystallographica. Section C, Structural chemistry 73 (2017) 828–832; doi:10.1107/S2053229617013080

data_2311923
_publ_section_title
;
 A new two-dimensional Cd<sup>II</sup> coordination polymer based on
 2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole and
 benzene-1,2-dicarboxylate: synthesis, crystal structure and
 characterization.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              828
_journal_page_last               832
_journal_paper_doi               10.1107/S2053229617013080
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
;
[Cd (C12 H12 N4) (C8 H4 O4) (H2 O)]
;
_chemical_formula_moiety         'C20 H18 Cd N4 O5'
_chemical_formula_sum            'C20 H18 Cd N4 O5'
_chemical_formula_weight         506.78
_chemical_name_systematic
Poly[aqua(\m-benzene-1,2-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^,<i>O</i>^2'^)[\m-2-(1<i>H</i>-imidazol-1-ylmethyl)-6-methyl-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^:<i>N</i>^3^]cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6692(17)
_cell_length_b                   21.933(4)
_cell_length_c                   11.120(2)
_cell_measurement_reflns_used    3595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9604
_cell_measurement_theta_min      1.9586
_cell_volume                     1977.0(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 0.990
_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  0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         2.679
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.443
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0200P)^2^+1.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3847
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3039sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1977.0(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2311923
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              91084
_shelx_res_checksum              72237