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>)cobalt(II)] dihydrate
Zhang, Xian-Ming; Acta Crystallographica Section E 61 (2005) m1332–m1333; doi:10.1107/S1600536805015473

data_2206227
_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>)cobalt(II)]
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1332
_journal_page_last               m1333
_journal_paper_doi               10.1107/S1600536805015473
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Co2 (C7 H3 N O4)2 (C10 H8 N2) (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C24 H26 Co2 N4 O14, 2H2 O'
_chemical_formula_sum            'C24 H30 Co2 N4 O16'
_chemical_formula_weight         748.38
_chemical_name_common
;
bis(2,4-pyridinedicarboxylato-N,O)-(\m~2~-4,4'-bipyridine)-hexaaqua
-dicobalt(II) dihydrate
;
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^N:N'-bis[triaqua(pyridine-2,4-dicarboxylato-
\k^2^N,O)cobalt(II)] dihydrate
;
_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                79.54(3)
_cell_angle_beta                 79.26(3)
_cell_angle_gamma                80.61(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4130(10)
_cell_length_b                   9.763(2)
_cell_length_c                   12.113(2)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     726.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX area-dector'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4961
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.605
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.6587P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2285
_reflns_number_total             3074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6428.cif
_cod_data_source_block           I
_cod_database_code               2206227
_cod_database_fobs_code          2206227