A threefold interpenetrated two-dimensional zinc(II) supramolecular architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine
Tang, Long; Wang, Ji-Jiang; Fu, Feng; Wang, Sheng-Wen; Liu, Qi-Rui; Acta Crystallographica Section C 72 (2016) 128–132; doi:10.1107/S2053229616000516

data_2020395
_publ_section_title
;
 A threefold interpenetrated two-dimensional zinc(II) supramolecular
 architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              128
_journal_page_last               132
_journal_paper_doi               10.1107/S2053229616000516
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C7 H4 N O4)2 (C10 H8 N2)]'
_chemical_formula_sum            'C24 H16 N4 O8 Zn'
_chemical_formula_weight         553.78
_chemical_name_systematic
<i>catena</i>-Poly[[bis(3-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')zinc(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
_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                 105.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.526(3)
_cell_length_b                   7.5873(10)
_cell_length_c                   15.473(2)
_cell_measurement_reflns_used    5402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.944
_cell_measurement_theta_min      2.638
_cell_volume                     2321.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Bruker, 2000)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12045
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0457P)^2^+2.0980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                3611
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3106sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020395.cif.'
_cod_original_cell_volume        2320.9(5)
_cod_database_code               2020395
_cod_database_fobs_code          2020395
_shelx_hkl_checksum              11321
_shelx_res_checksum              86261
_shelxl_version_number           2.014