A new two-dimensional Zn^II^ coordination polymer constructed by a multidentate N-heterocyclic ligand and 5-carboxybenzene-1,3-dicarboxylate
Huang, Qiu-Ying; Yang, Yi; Meng, Xiang-Ru; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615013224

data_2020049
_publ_section_title
;
 A new two-dimensional Zn^II^ coordination polymer constructed by a
 multidentate N-heterocyclic ligand and 5-carboxybenzene-1,3-dicarboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615013224
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Zn (C9 H4 O6) (C11 H10 N4)], C3 H7 N O, 5H2 O'
_chemical_formula_moiety         'C20 H14 N4 O6 Zn, C3 H7 N O, 5(H2 O)'
_chemical_formula_sum            'C23 H31 N5 O12 Zn'
_chemical_formula_weight         634.90
_chemical_name_systematic
;Poly[[{\m-1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-\k^2^<i>N</i>:<i>N</i>'}(\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)zinc(II)]
dimethylformamide monosolvate pentahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.174(2)
_cell_length_b                   20.843(4)
_cell_length_c                   13.274(3)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.9541
_cell_volume                     2768.6(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34313
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+1.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                5902
_reflns_number_total             6614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3078sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2768.5(10)
_cod_database_code               2020049
_shelx_hkl_checksum              17645
_shelx_res_checksum              24718
_cod_database_fobs_code 2020049