Tris(2,2'-bipyridine)cobalt(II) μ~6~-oxido-dodeca-μ~2~-oxido-hexaoxidohexamolydate(VI)
Liu, Ying; Zhang, Xianxi; Xue, Zechun; Sheng, Jian; Acta Crystallographica Section E 66 (2010) m756–m757; doi:10.1107/S1600536810020775

data_2226471
_publ_section_title
;
 Tris(2,2'-bipyridine)cobalt(II)
 \m~6~-oxido-dodeca-\m~2~-oxido-hexaoxidohexamolydate(VI)
;
_journal_coeditor_code           HB5476
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m756
_journal_page_last               m757
_journal_paper_doi               10.1107/S1600536810020775
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C10 H8 N2)3] [Mo6 O19]'
_chemical_formula_moiety         'C30 H24 Co N6 2+, Mo6 O19 2-'
_chemical_formula_sum            'C30 H24 Co Mo6 N6 O19'
_chemical_formula_weight         1407.12
_chemical_name_systematic
;
Tris(2,2'-bipyridine)cobalt(II)
\m~6~-oxido-dodeca-\m~2~-oxido-hexaoxidohexamolydate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.310(2)
_cell_length_b                   18.979(4)
_cell_length_c                   17.150(4)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.42
_cell_volume                     3934.6(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25652
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+10.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                4649
_reflns_number_total             6500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5476.cif
_cod_data_source_block           I
_cod_original_cell_volume        3934.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226471
_cod_database_fobs_code          2226471