A new three-dimensional zinc(II) coordination polymer involving 2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole and benzene-1,4-dicarboxylate ligands
Jian, Shou-Jun; Han, Qian-Qian; Yang, Huai-Xia; Meng, Xiang-Ru; Acta Crystallographica Section C 72 (2016) 530–535; doi:10.1107/S2053229616008779

data_2020526
_publ_section_title
;
 A new three-dimensional zinc(II) coordination polymer involving
 2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-benzimidazole and
 benzene-1,4-dicarboxylate ligands
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              530
_journal_page_last               535
_journal_paper_doi               10.1107/S2053229616008779
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C10 H9 N5)], 1.5H2 O'
_chemical_formula_moiety         '(C18 H13 N5 O4 Zn), 1.5(H2 O)'
_chemical_formula_sum            'C18 H16 N5 O5.5 Zn'
_chemical_formula_weight         455.75
_chemical_name_systematic
'Poly[[bis(\m~2~-benzene-1,4-dicarboxylato)-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^;\k^2^<i>O</i>^1^:<i>O</i>^4^-bis{\m~2~-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl-\k<i>N</i>^4^]-1<i>H</i>-benzimidazole-\k<i>N</i>^3^}dizinc(II)] triihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.612(4)
_cell_length_b                   10.421(2)
_cell_length_c                   19.246(4)
_cell_measurement_reflns_used    5920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8605
_cell_measurement_theta_min      1.8987
_cell_volume                     3867.3(17)
_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 0.985
_diffrn_measured_fraction_theta_max 0.984
_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  0.0307
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13193
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0493P)^2^+4.8983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3208
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3100sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020526.cif.'
_cod_original_cell_volume        3867.3(16)
_cod_original_formula_sum        'C18 H16 N5 O5.50 Zn'
_cod_database_code               2020526
_cod_database_fobs_code          2020526
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.827
_shelx_hkl_checksum              61003
_shelx_res_checksum              48717