A one-dimensional herring-bone coordination polymer, <i>catena</i>-poly[[bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)zinc(II)]-μ-5-nitrobenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Zhang, Hong-Tao; Li, Yi-Zhi; Xu, Li; You, Xiao-Zeng; Acta Crystallographica Section E 61 (2005) m1727–m1729; doi:10.1107/S1600536805024876

data_2206646
_publ_section_title
;A one-dimensional herring-bone coordination polymer,
 <i>catena</i>-poly[[bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)zinc(II)]-\m-5-nitrobenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
;
_journal_coeditor_code           BV6024
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1727
_journal_page_last               m1729
_journal_paper_doi               10.1107/S1600536805024876
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C8 H3 N O6) (C3 H4 N2)2]'
_chemical_formula_moiety         'C14 H11 N5 O6 Zn'
_chemical_formula_sum            'C14 H11 N5 O6 Zn'
_chemical_formula_weight         410.65
_chemical_name_systematic
;
catena-poly[[bis(1H-imidazole-\kN^3^)zinc(II)]-\m-5-nitrobenzene-
1,3-dicarboxylato-\k^2^O^1^:O^3^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5225(16)
_cell_length_b                   8.6825(15)
_cell_length_c                   19.210(3)
_cell_measurement_reflns_used    1610
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.984
_cell_measurement_theta_min      2.579
_cell_volume                     1564.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27420
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.365
_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     235
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.011P)^2^+4.62P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2916
_reflns_number_total             3659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206646
_cod_database_fobs_code          2206646