Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^)bis[(2,2'-bi-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)zinc]
Jiang, Yun-Liang; Liu, Qing-Yan; Wang, Yu-Ling; Acta Crystallographica Section C 67 (2011) m297–m300; doi:10.1107/S0108270111031349

data_2018234
_publ_section_title
;
 Bis(\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)bis[(2,2'-bi-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)zinc]
;
_journal_coeditor_code           SU3071
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m297
_journal_page_last               m300
_journal_paper_doi               10.1107/S0108270111031349
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C9 H4 O6)2 (C6 H6 N4)2]'
_chemical_formula_moiety         'C30 H20 N8 O12 Zn2'
_chemical_formula_sum            'C30 H20 N8 O12 Zn2'
_chemical_formula_weight         815.32
_chemical_name_systematic
;
Bis(\m-5-carboxybenzene-1,3-dicarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^3^)bis[(2,2'-bi-1<i>H</i>-imidazole-
\k^2^<i>N</i>^3^,<i>N</i>^3'^)zinc]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                106.5260(10)
_cell_angle_beta                 97.6060(10)
_cell_angle_gamma                93.8610(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0458(4)
_cell_length_b                   8.0633(4)
_cell_length_c                   12.2332(7)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.57
_cell_volume                     749.54(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7095
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.6880
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.3992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3336
_reflns_number_total             3628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3071.cif
_cod_data_source_block           I
_cod_database_code               2018234
_cod_database_fobs_code          2018234