μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis[triaqua(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zinc(II)] dihydrate
Xiu-Mei Li; Yan-Ling Niu; Qing-Wei Wang; Bo Liu; Acta Crystallographica Section E 63 (2007) m487–m488; doi:10.1107/S1600536807001328

data_2212238
_publ_section_title
;\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[triaqua(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)zinc(II)]
 dihydrate
;
_journal_coeditor_code           HY2032
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m487
_journal_page_last               m488
_journal_paper_doi               10.1107/S1600536807001328
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C7 H3 N O4)2 (C10 H8 N2) (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C24 H26 N4 O14 Zn2, 2(H2 O)'
_chemical_formula_sum            'C24 H30 N4 O16 Zn2'
_chemical_formula_weight         761.26
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^N:N'-bis[triaqua(pyridine-2,4-dicarboxylato-
\k^2^N,O^2^)zinc(II)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.478(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.023(2)
_cell_length_b                   13.941(3)
_cell_length_c                   11.239(2)
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.12
_cell_volume                     1505.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 2001) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8056
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0364
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                1979
_reflns_number_total             2985
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212238
_cod_database_fobs_code          2212238