A novel threefold-interpenetrating primitive cubic network based on a dinuclear Zn~2~ node
Diao, Yun-Peng; Li, Kun; Huang, Shan-Shan; Shu, Xiao-Hong; Liu, Ke-Xin; Deng, Xu-Ming; Acta Crystallographica Section C 65 (2009) m82–m85; doi:10.1107/S0108270109000559

data_2016957
_publ_section_title
;
 A novel threefold-interpenetrating primitive cubic network based on a
 dinuclear Zn~2~ node
;
_journal_coeditor_code           GA3114
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m82
_journal_page_last               m85
_journal_paper_doi               10.1107/S0108270109000559
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C8 H4 O4)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C14 H9 N2 O4 Zn'
_chemical_formula_sum            'C14 H9 N2 O4 Zn'
_chemical_formula_weight         334.60
_chemical_name_systematic
;
poly[[\m~2~-1,4-bis(imidazol-1-yl)benzene](\m~2~-terephthalato)dizinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.68(3)
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                96.32(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9711(14)
_cell_length_b                   8.0784(16)
_cell_length_c                   11.903(2)
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     637.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5445
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0461P)^2^+0.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                1952
_reflns_number_total             2244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3114.cif
_cod_data_source_block           I
_cod_database_code               2016957
_cod_database_fobs_code          2016957