4,4'-Bipyridinium diaquabis(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zincate(II)
Hui, Wang; Ming-Xing Li; Ming, Shao; Xiang, He; Acta Crystallographica Section E 62 (2006) m3309–m3311; doi:10.1107/S1600536806047015

data_2211256
_publ_section_title
;
 4,4'-Bipyridinium
 diaquabis(pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)zincate(II)
;
_journal_coeditor_code           AT2147
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3309
_journal_page_last               m3311
_journal_paper_doi               10.1107/S1600536806047015
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C10 H10 N2) [Zn (C7 H3 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H10 N2 2+, C14 H10 N2 O10 Zn 2-'
_chemical_formula_sum            'C24 H20 N4 O10 Zn'
_chemical_formula_weight         589.81
_chemical_name_systematic
;
4,4'-Bipyridinium diaquabis(pyridine-2,5-dicarboxylato-\k^2^N,O^2^)zinc(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                112.469(2)
_cell_angle_beta                 90.395(2)
_cell_angle_gamma                106.127(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0178(12)
_cell_length_b                   8.6945(15)
_cell_length_c                   10.4753(18)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.66
_cell_volume                     562.78(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2945
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0356P)^2^+0.217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1897
_reflns_number_total             1960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2147.cif
_cod_data_source_block           I
_cod_database_code               2211256
_cod_database_fobs_code          2211256