[(iPr3P)6Rh6H12]2+: A High-Hydride Content Octahedron that Bridges the Gap between Late and Early Transition Metal Clusters
Michael J. Ingleson; Mary F. Mahon; Paul R. Raithby; Andrew S. Weller; Journal of the American Chemical Society 126 (2004) 4784–4785; doi:10.1021/ja049402n

data_4112470
_publ_section_title
;
 [(iPr3P)6Rh6H12]2+: A High-Hydride Content Octahedron that Bridges the
 Gap between Late and Early Transition Metal Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4784
_journal_page_last               4785
_journal_paper_doi               10.1021/ja049402n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C124 H167 B2 F48 P6 Rh6'
_chemical_formula_weight         3394.48
_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                73.2250(10)
_cell_angle_beta                 68.2810(10)
_cell_angle_gamma                88.4600(10)
_cell_formula_units_Z            1
_cell_length_a                   13.33700(10)
_cell_length_b                   17.4180(2)
_cell_length_c                   17.8320(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3669.70(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70877
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.6362
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1713
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         21102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+3.2443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                17374
_reflns_number_total             21102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049402nsi20040203_034106.cif
_cod_data_source_block           h03asw9
_cod_database_code               4112470