Redox Levels of a closo-Osmaborane: A Density Functional Theory, Electron Paramagnetic Resonance and Electrochemical Study.
Simonov, Alexandr N.; Boas, John F.; Skidmore, Melissa A.; Forsyth, Craig M.; Mashkina, Elena; Bown, Mark; Bond, Alan M.; Inorganic chemistry 54 (2015) 4292–4302; doi:10.1021/ic503027g

data_4342810
_publ_section_title
;
 Redox Levels of a closo-Osmaborane: A Density Functional Theory, Electron
 Paramagnetic Resonance and Electrochemical Study.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4292
_journal_page_last               4302
_journal_paper_doi               10.1021/ic503027g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C10 H24 B10 Os'
_chemical_formula_sum            'C10 H24 B10 Os'
_chemical_formula_weight         442.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7693(3)
_cell_length_b                   14.0374(5)
_cell_length_c                   29.9826(12)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.72
_cell_volume                     3269.9(2)
_computing_cell_refinement       'Bruker Apex2 v2.0/2012 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker Apex2 v2.0/2012 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker Apex2 v2.0/2012 (Bruker AXS, 2012)'
_computing_molecular_graphics    X-Seed/POVRay
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f scan'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13734
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+7.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                3385
_reflns_number_total             3731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503027g_si_001.cif
_cod_data_source_block           mx22_13
_cod_depositor_comments          'Adding full bibliography for 4342810.cif.'
_cod_database_code               4342810