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_4324198
_publ_section_title
;
 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 H29 B18 Co O S8'
_chemical_formula_weight         723.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 91.846(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7512(5)
_cell_length_b                   38.284(3)
_cell_length_c                   11.6564(8)
_cell_measurement_temperature    296(2)
_cell_volume                     3011.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32350
_diffrn_reflns_theta_full        31.31
_diffrn_reflns_theta_max         31.31
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0611
_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^)+(0.0527P)^2^+1.8512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                7258
_reflns_number_total             9543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101168b_si_002_3.cif
_cod_data_source_block           bedtttf-Co
_cod_database_code               4324198