New Fulvalenium Salts of Cobalt Bis(dicarbollide): Crystal Structures and Electrical Conductivities
Kazheva, Olga N.; Aleksandrov, Grigory G.; Kravchenko, Andrey V.; Starodub, Vladimir A.; Lobanova, Irina A.; Kosenko, Irina D.; Sivaev, Igor B.; Bregadze, Vladimir I.; Buravov, Lev I.; Dyachenko, Oleg A.; Crystals 2 (2012) 43–55; doi:10.3390/cryst2010043

data_1508424
_publ_section_title
;
 New Fulvalenium Salts of Cobalt Bis(dicarbollide): Crystal Structures and
 Electrical Conductivities
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              43
_journal_page_last               55
_journal_paper_doi               10.3390/cryst2010043
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C14 H27.75 B18 Br0.75 Cl1.25 Co S8'
_chemical_formula_weight         810.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                106.991(3)
_cell_angle_beta                 101.784(3)
_cell_angle_gamma                99.504(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7106(16)
_cell_length_b                   13.441(2)
_cell_length_c                   14.742(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1568.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'omega scanning'
_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  0.1971
_diffrn_reflns_av_sigmaI/netI    0.3319
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13848
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808.5
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.124
_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     393
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.2279
_refine_ls_R_factor_gt           0.0761
_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^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2424
_reflns_number_total             6324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C14H27.75B18Br0.75Cl1.25CoS8_P-1_cif2_crystals-02-00043-s001-DC169.cif
_cod_data_source_block           a_chateigner_1508424
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508424