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_4324196
_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            'C14 H34 B18 Co O S4'
_chemical_formula_weight         600.16
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           1
_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                71.8330(10)
_cell_angle_beta                 84.7320(10)
_cell_angle_gamma                76.7280(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9897(5)
_cell_length_b                   9.8046(6)
_cell_length_c                   11.3083(7)
_cell_measurement_temperature    296(2)
_cell_volume                     716.50(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.898
_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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7752
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                6949
_reflns_number_total             7752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101168b_si_002_1.cif
_cod_data_source_block           tmttf-Co
_cod_database_code               4324196