A new one-dimensional Cd^II^ coordination polymer with a two-dimensional layered structure incorporating 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,2-dicarboxylate ligands
Huang, Qiu-Ying; Lin, Xiao-Yi; Meng, Xiang-Ru; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616007658

data_2020514
_publ_section_title
;
 A new one-dimensional Cd^II^ coordination polymer with a two-dimensional
 layered structure incorporating
 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and
 benzene-1,2-dicarboxylate ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616007658
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C8 H4 O4)(C11 H10 N4)], C3 H7 N O'
_chemical_formula_moiety         'C19 H14 Cd N4 O4, C3 H7 N O'
_chemical_formula_sum            'C22 H21 Cd N5 O5'
_chemical_formula_weight         547.84
_chemical_name_systematic
;<i>catena</i>-Poly[[cadmium(II)-bis[\m-benzene-1,2-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^,<i>O</i>^2'^]-cadmium(II)-bis{\m-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole}-\k^2^<i>N</i>^2^:<i>N</i>^3^;\k^2^<i>N</i>^3^:<i>N</i>^2^]
dimethylformamide disolvate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.48(3)
_cell_angle_beta                 83.73(3)
_cell_angle_gamma                76.65(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5502(17)
_cell_length_b                   9.2713(19)
_cell_length_c                   15.363(3)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8326
_cell_measurement_theta_min      2.4620
_cell_volume                     1177.8(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14703
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.857
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0654P)^2^+0.3963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4610
_reflns_number_total             5550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3113sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1177.9(4)
_cod_database_code               2020514
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.893
_shelx_hkl_checksum              76199
_shelx_res_checksum              66383
_cod_database_fobs_code 2020514