(2,2'-Bipyridine-6,6'-dicarboxylato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)(6'-carboxy-2,2'-bipyridine-6-carboxylato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)cobalt(III)
Wang, Huimin; Gu, Xiaojun; Zhang, Bingbing; Su, Haiquan; Acta Crystallographica Section E 68 (2012) m411–m412; doi:10.1107/S1600536812009816

data_2234368
_publ_section_title
;
 (2,2'-Bipyridine-6,6'-dicarboxylato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)(6'-carboxy-2,2'-bipyridine-6-carboxylato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)cobalt(III)
;
_journal_coeditor_code           QM2056
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m411
_journal_page_last               m412
_journal_paper_doi               10.1107/S1600536812009816
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C12 H6 N2 O4) (C12 H7 N2 O4)]'
_chemical_formula_moiety         'C24 H13 Co N4 O8'
_chemical_formula_sum            'C24 H13 Co N4 O8'
_chemical_formula_weight         544.31
_chemical_name_systematic
;
(2,2'-Bipyridine-6,6'-dicarboxylato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)(6'-
carboxy-2,2'-bipyridine-6-carboxylato-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)cobalt(III)
;
_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                 100.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3329(19)
_cell_length_b                   13.561(3)
_cell_length_c                   16.894(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2101.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13969
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0499P)^2^+0.3348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3219
_reflns_number_total             3696
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2056.cif
_cod_data_source_block           I
_cod_original_cell_volume        2101.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234368
_cod_database_fobs_code          2234368