Molecular Conductors with a 8-Hydroxy cobalt Bis(dicarbollide) Anion
Olga N. Kazheva; Grigorii G. Alexandrov; Andrey V. Kravchenko; Irina D. Kosenko; Irina A. Lobanova; Igor B. Sivaev; Oleg A. Filippov; Elena S. Shubina; Vladimir I. Bregadze; Vladimir A. Starodub; Lev V. Titov; Lev I. Buravov; Oleg A. Dyachenko; Inorganic Chemistry 50 (2011) 444–450; doi:10.1021/ic101168b

data_4324197
_publ_section_title
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 Molecular Conductors with a 8-Hydroxy cobalt Bis(dicarbollide) Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              444
_journal_page_last               450
_journal_paper_doi               10.1021/ic101168b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H25 B18 Co O S8'
_chemical_formula_weight         695.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                73.484(2)
_cell_angle_beta                 78.815(2)
_cell_angle_gamma                78.014(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9493(11)
_cell_length_b                   9.4839(14)
_cell_length_c                   11.9299(18)
_cell_measurement_temperature    296(2)
_cell_volume                     729.71(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7194
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2009
_reflns_number_total             3307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101168b_si_002_2.cif
_cod_data_source_block           bmdtttf-Co
_cod_database_code               4324197