Rhodium Phosphines Partnered with the Carborane Monoanions [CB11H6Y6]-(Y = H, Br). Synthesis and Evaluation as Alkene Hydrogenation Catalysts
Rifat, Adem; Patmore, Nathan J.; Mahon, Mary F.; Weller, Andrew S.; Organometallics 21 (2002) 2856–; doi:10.1021/om020077r

data_4076819
_publ_section_title
;
 Rhodium Phosphines Partnered with the Carborane Monoanions [CB11H6Y6]-(Y
 = H, Br). Synthesis and Evaluation as Alkene Hydrogenation Catalysts
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2856
_journal_paper_doi               10.1021/om020077r
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C76.78 H77.56 B22 Br12 Cl5.56 P4 Rh2'
_chemical_formula_weight         2723.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9570(6)
_cell_length_b                   15.0290(4)
_cell_length_c                   27.8970(7)
_cell_measurement_temperature    150(2)
_cell_volume                     10381.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72519
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    5.181
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.5104
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5251
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          2.345
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+229.6937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                5763
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020077r.cif
_cod_data_source_block           c:_compound_2
_cod_original_cell_volume        10381.6(4)
_cod_database_code               4076819