Cooperative Metal-Boron Interactions in the Reaction of nido-1,2-(Cp*RuH)2B3H7, Cp* = η5-C5Me5, with HC\τbCPh
Hong Yan; Bruce C. Noll; Thomas P. Fehlner; Journal of the American Chemical Society 127 (2005) 4831–4844; doi:10.1021/ja042439n

data_4111555
_publ_section_title
;
 Cooperative Metal-Boron Interactions in the Reaction of
 nido-1,2-(Cp*RuH)2B3H7, Cp* = \h5-C5Me5, with HC\\tbCPh
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4831
_journal_page_last               4844
_journal_paper_doi               10.1021/ja042439n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C36 H48 B2 Ru2'
_chemical_formula_sum            'C36 H48 B2 Ru2'
_chemical_formula_weight         704.50
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.6467(5)
_cell_length_b                   13.3927(2)
_cell_length_c                   12.5144(1)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.46
_cell_volume                     6477.25(14)
_computing_cell_refinement       'Bruker APEX2/SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL/XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            82758
_diffrn_reflns_theta_full        32.68
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. Acta Cryst. (1995) A51. 33-38.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      0
_exptl_crystal_description       wedge
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         22263
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                20477
_reflns_number_total             22263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042439nsi20041230_082001_7.cif
_cod_data_source_block           bcn64
_cod_database_code               4111555