σ-Borane and Dihydroborate Complexes of Ruthenium
Virginia Montiel-Palma; María Lumbierres; Bruno Donnadieu; Sylviane Sabo-Etienne; Bruno Chaudret; Journal of the American Chemical Society 124 (2002) 5624–5625; doi:10.1021/ja017429q

data_4114810
_publ_contact_author             'Dr Sylviane Sabo-Etienne'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
UPR-CNRS 8241
205, route de Narbonne
31077 Toulouse cedex, France    
;
_publ_contact_author_email       sabo@lcc-toulouse.fr
_publ_section_title
;
 \s-Borane and Dihydroborate Complexes of Ruthenium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5624
_journal_page_last               5625
_journal_paper_doi               10.1021/ja017429q
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C48 H94 B2 O4 P2 Ru'
_chemical_formula_weight         919.86
_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                93.277(5)
_cell_angle_beta                 102.539(5)
_cell_angle_gamma                97.880(5)
_cell_formula_units_Z            2
_cell_length_a                   12.118(5)
_cell_length_b                   13.945(5)
_cell_length_c                   15.406(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     2507.1(16)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21181
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       platelet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                5328
_reflns_number_total             7775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017429q_s2_1.cif
_cod_data_source_block           (2)
_cod_database_code               4114810