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_1508425
_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            'C36 H36.84 B18 Br1.16 Co O0.72 S32'
_chemical_formula_weight         1853.14
_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                100.220(10)
_cell_angle_beta                 100.430(10)
_cell_angle_gamma                107.210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8090(10)
_cell_length_b                   16.1870(10)
_cell_length_c                   20.4120(10)
_cell_measurement_temperature    120(2)
_cell_volume                     3252.1(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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11525
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6107
_reflns_number_total             11525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C36H36.84B18Br1.16CoO0.72S32_P-1_cif3_crystals-02-00043-s001_DC170.cif
_cod_data_source_block           a_chateigner_1508425
_cod_original_cell_volume        3252.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508425