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_4108751
_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            'C34 H50 B10 O3 P2 Ru'
_chemical_formula_weight         777.85
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 102.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.750(2)
_cell_length_b                   20.386(4)
_cell_length_c                   18.477(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3948.3(14)
_computing_cell_refinement       'BIOTEX RIGAKU'
_computing_data_collection       'RAXIS-IIC RIGAKU'
_computing_data_reduction        'BIOTEX RIGAKU'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'RAXIS-IIC RIGAKU'
_diffrn_measurement_method       IP
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12150
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+3.9045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                6185
_reflns_number_total             6485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8067098_si_002_4.cif
_cod_data_source_block           5
_cod_original_cell_volume        3948.5(14)
_cod_database_code               4108751