A new two-dimensional Zn^II^ coordination polymer based on 1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene and 5-nitrobenzene-1,3-dicarboxylic acid: synthesis, crystal structure and physical properties
Chen, Ning-Ning; Ni, Jian-Ning; Wang, Jun; Tao, Jian-Qing; Acta Crystallographica Section C 75 (2019) 196–199; doi:10.1107/S2053229619000986

data_2021457
_publ_section_title
;
 A new two-dimensional Zn^II^ coordination polymer based on
 1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene and
 5-nitrobenzene-1,3-dicarboxylic acid: synthesis, crystal structure and
 physical properties
;
_journal_coeditor_code           QS3078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              196
_journal_page_last               199
_journal_paper_doi               10.1107/S2053229619000986
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C8 H3 N1 O6) (C14 H14 N4)]'
_chemical_formula_moiety         'C22 H17 N5 O6 Zn'
_chemical_formula_sum            'C22 H17 N5 O6 Zn'
_chemical_formula_weight         512.80
_chemical_name_systematic
Poly[[\m-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene](\m-5-nitrobenzene-1,3-dicarboxylato)zinc(II)]
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 110.912(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.568(6)
_cell_length_b                   13.324(7)
_cell_length_c                   14.207(7)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.73
_cell_volume                     2222.3(19)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22595
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'x-ray tube'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0402P)^2^+1.0538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                4022
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3078sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021457.cif.'
_cod_database_code               2021457
_cod_database_fobs_code          2021457
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.828
_shelx_hkl_checksum              60112
_shelx_res_checksum              4476
_shelxl_version_number           2.014