Probing Mesitylborane and Mesitylborate Ligation Within the Coordination Sphere of Cp*Ru(PiPr3)+: A Combined Synthetic, X-ray Crystallographic, and Computational Study
Kevin D. Hesp; Felix O. Kannemann; Matthew A. Rankin; Robert McDonald; Michael J. Ferguson; Mark Stradiotto; Inorganic Chemistry 50 (2011) 2431–2444; doi:10.1021/ic1022328

data_4324649
_publ_section_title
;
 Probing Mesitylborane and Mesitylborate Ligation Within the Coordination
 Sphere of Cp*Ru(PiPr3)+: A Combined Synthetic, X-ray Crystallographic,
 and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2431
_journal_page_last               2444
_journal_paper_doi               10.1021/ic1022328
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C28 H48 B P Ru'
_chemical_formula_sum            'C28 H48 B P Ru'
_chemical_formula_weight         527.51
_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                84.4141(4)
_cell_angle_beta                 86.6989(4)
_cell_angle_gamma                84.1438(4)
_cell_formula_units_Z            4
_cell_length_a                   8.5073(3)
_cell_length_b                   17.1327(6)
_cell_length_c                   19.5469(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.40
_cell_volume                     2817.42(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24798
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.064
_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     602
_refine_ls_number_reflns         12745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                10500
_reflns_number_total             12745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic1022328_si_004_5.cif
_cod_data_source_block           8
_cod_database_code               4324649