A new one-dimensional Zn^II^ coordination polymer based on 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,2-dicarboxylate
Huang, Qiu-Ying; Liu, Wei; Yang, Yi; Meng, Xiang-Ru; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961501966X

data_2020275
_publ_section_title
;
 A new one-dimensional Zn^II^ coordination polymer based on
 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and
 benzene-1,2-dicarboxylate
;
_journal_coeditor_code           WQ3101
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961501966X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C8 H4 O4)2 (C11 H10 N4)2]'
_chemical_formula_moiety         'C38 H28 N8 O8 Zn2'
_chemical_formula_sum            'C38 H28 N8 O8 Zn2'
_chemical_formula_weight         855.42
_chemical_name_systematic
<i>catena</i>-Poly[zinc(II)-bis{\m-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole}-\k^2^<i>N</i>^3^:<i>N</i>^3'^;<i>N</i>^3'^:<i>N</i>^3^-zinc(II)-bis(\m-benzene-1,2-dicarboxylato)-\k^2^<i>O</i>^1^:<i>O</i>^2^;\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^]
_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'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 101.87(3)
_cell_angle_gamma                94.06(3)
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_cell_length_b                   10.257(2)
_cell_length_c                   18.424(4)
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_cell_measurement_temperature    293(2)
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_cell_volume                     1757.3(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
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_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  0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0371P)^2^+0.1923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                6362
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3101sup1.cif
_cod_data_source_block           I
_cod_database_code               2020275
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.870
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_cod_database_fobs_code 2020275