Chemistry of Dimetallaboranes Derived from the Reaction of [Cp*MCl2]2 with Monoboranes (M = Ru, Rh; Cp* = η5-C5Me5)
Xinjian Lei; Maoyu Shang; Thomas P. Fehlner; Journal of the American Chemical Society 121 (1999) 1275–1287; doi:10.1021/ja982954j

data_4116297
_publ_section_title
;
 Chemistry of Dimetallaboranes Derived from the Reaction of [Cp*MCl2]2
 with Monoboranes (M = Ru, Rh; Cp* = \h5-C5Me5)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1275
_journal_page_last               1287
_journal_paper_doi               10.1021/ja982954j
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C20 H39 B3 Ru2'
_chemical_formula_weight         514.08
_chemical_name_systematic
;

 1,2-{(C5Me5)Ru}2B3H9

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 103.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.372(2)
_cell_length_b                   14.061(3)
_cell_length_c                   15.233(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2372.2(9)
_computing_cell_refinement       CAD4-ARGUS
_computing_data_collection       CAD4-ARGUS
_computing_data_reduction
;

CHI90s (Boyle, 1996), XCAD4 (Harms, 1996), SHELXTL-V5 (Siemens, 1994)

;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson 1996)'
_computing_publication_material  'SHELXTL-V5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       Omega-theta-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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2190
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1036P)^2^+11.8966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                1783
_reflns_number_total             2085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja982954j_1.cif
_cod_data_source_block           f9805,compound1
_cod_original_cell_volume        2372.1(8)
_cod_database_code               4116297