Diaquabis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>,<i>O</i>)zinc(II)–4,4'-bipyridine (1/1)
Rui-Qin Zhong; Ru-Qiang Zou; Qiang Xu; Acta Crystallographica Section E 62 (2006) m2789–m2790; doi:10.1107/S1600536806039705

data_2210958
_publ_section_title
;Diaquabis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>,<i>O</i>)zinc(II)--4,4'-bipyridine
 (1/1)
;
_journal_coeditor_code           DN2064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2789
_journal_page_last               m2790
_journal_paper_doi               10.1107/S1600536806039705
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C5 H3 N2 O4)2 (H2 O)2], C10 H8 N2'
_chemical_formula_moiety         'C20 H18 N6 O10 Zn, C10 H8 N2'
_chemical_formula_sum            'C20 H18 N6 O10 Zn'
_chemical_formula_weight         567.78
_chemical_name_systematic
;
Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-\k^2^N,O)zinc(II)
4,4'-bipyridine solvate
;
_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                86.317(2)
_cell_angle_beta                 86.687(2)
_cell_angle_gamma                72.588(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0195(5)
_cell_length_b                   6.6503(7)
_cell_length_c                   17.0480(17)
_cell_measurement_reflns_used    1052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.89
_cell_volume                     541.44(10)
_computing_cell_refinement       'SAINT (Bruker, 1998'
_computing_data_collection       'SMART (Bruker,1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for
Windows (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2982
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.987649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0247
_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^)+(0.037P)^2^+0.2715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2055
_reflns_number_total             2096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2210958
_cod_database_fobs_code          2210958