<i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>-imidazol-1-ido-κ^2^<i>N</i>^3^,<i>O</i>^4^]zinc(II)
Li, Xia; Du, Ling-Zhi; Wu, Ben-Lai; Zhang, Hong-Yun; Acta Crystallographica Section E 66 (2010) m1178–m1179; doi:10.1107/S1600536810031855

data_2227702
_publ_section_title
;
 <i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>-imidazol-1-ido-\k^2^<i>N</i>^3^,<i>O</i>^4^]zinc(II)
;
_journal_coeditor_code           JH2196
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1178
_journal_page_last               m1179
_journal_paper_doi               10.1107/S1600536810031855
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C10 H6 N3 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H16 N6 O10 Zn'
_chemical_formula_sum            'C20 H16 N6 O10 Zn'
_chemical_formula_weight         565.76
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>-
imidazol-1-ido-\k^2^<i>N</i>^3^,<i>O</i>^4^]zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4138(9)
_cell_length_b                   20.204(3)
_cell_length_c                   13.4778(17)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.53
_cell_volume                     2003.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0453P)^2^+2.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1957
_reflns_number_total             2488
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2196.cif
_cod_data_source_block           I
_cod_original_cell_volume        2003.7(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227702
_cod_database_fobs_code          2227702