Bis[tris(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] <i>cyclo</i>-tetravanadate undecahydrate
Zhang, Ke; Liang, Da-Dong; Wang, Ming-Hui; Liu, Yan; Luan, Guo-You; Acta Crystallographica Section C 69 (2013) 138–141; doi:10.1107/S0108270112051244

data_2018792
_publ_section_title
;
 Bis[tris(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
 <i>cyclo</i>-tetravanadate undecahydrate
;
_journal_coeditor_code           SF3188
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              138
_journal_page_last               141
_journal_paper_doi               10.1107/S0108270112051244
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C10 H8 N2)3]2 [V4 O12] , 11H2 O'
_chemical_formula_moiety         '2(C30 H24 Co N6 2+), O12 V4 4-, 11(H2 O)'
_chemical_formula_sum            'C60 H70 Co2 N12 O23 V4'
_chemical_formula_weight         1648.90
_chemical_name_systematic
;
Bis[tris(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
<i>cyclo</i>-tetravanadate undecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.080(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.965(3)
_cell_length_b                   14.003(2)
_cell_length_c                   23.836(4)
_cell_measurement_reflns_used    5706
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0091
_cell_measurement_theta_min      2.2653
_cell_volume                     7044.5(18)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18756
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0450P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4505
_reflns_number_total             6970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3188.cif
_cod_data_source_block           I
_cod_original_cell_volume        7044.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018792
_cod_database_fobs_code          2018792