Hydrogen-Mediated Metal-Carbon to Metal-Boron Bond Conversion in Metal-Carboranyl Complexes
Dongmei Liu; Li Dang; Yi Sun; Hoi-Shan Chan; Zhenyang Lin; Zuowei Xie; Journal of the American Chemical Society 130 (2008) 16103–16110; doi:10.1021/ja8067098

data_4108753
_publ_section_title
;
 Hydrogen-Mediated Metal-Carbon to Metal-Boron Bond Conversion in
 Metal-Carboranyl Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16103
_journal_page_last               16110
_journal_paper_doi               10.1021/ja8067098
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C64 H92 B20 K2 O4 P2 Ru2'
_chemical_formula_weight         1483.86
_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                77.410(3)
_cell_angle_beta                 68.633(2)
_cell_angle_gamma                78.164(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3040(15)
_cell_length_b                   12.7372(16)
_cell_length_c                   14.1634(18)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.73
_cell_volume                     1835.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.8934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4892
_reflns_number_total             6434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8067098_si_002_6.cif
_cod_data_source_block           7
_cod_database_code               4108753