Potassium (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(carbonato-κ^2^<i>O</i>,<i>O</i>')cobaltate(III) dihydrate
Wang, Jian-Fei; Lin, Jian-Li; Acta Crystallographica Section E 66 (2010) m1310–; doi:10.1107/S1600536810037463

data_2227939
_publ_section_title
;
 Potassium
 (2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(carbonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(III)
 dihydrate
;
_journal_coeditor_code           RK2228
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1310
_journal_paper_doi               10.1107/S1600536810037463
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K[Co (C O3)2 (C10 H8 N2)] , 2H2 O'
_chemical_formula_moiety         'C12 H12 Co K N2 O8'
_chemical_formula_sum            'C12 H12 Co K N2 O8'
_chemical_formula_weight         410.27
_chemical_name_systematic
;
Potassium (2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(carbonato-
\k^2^<i>O</i>,<i>O</i>')cobaltate(III) 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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4138(15)
_cell_length_b                   14.064(3)
_cell_length_c                   15.392(4)
_cell_measurement_reflns_used    11721
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1468.4(7)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w--scan
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13677
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0412P)^2^+0.8088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2792
_reflns_number_total             3249
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227939
_cod_database_fobs_code          2227939