Ruthenium, Rhodium, and Iridium Bis(σ-B−H) Diisopropylaminoborane Complexes†
Alcaraz, Gilles; Chaplin, Adrian B.; Stevens, Charlotte J.; Clot, Eric; Vendier, Laure; Weller, Andrew S.; Sabo-Etienne, Sylviane; Organometallics 29 (2010) 5591–; doi:10.1021/om1004995

data_4066506
_publ_section_title
;
 Ruthenium, Rhodium, and Iridium Bis(\s-B&#x2212;H) Diisopropylaminoborane
 Complexes&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5591
_journal_paper_doi               10.1021/om1004995
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H84 B1 N1 P2 Ru1'
_chemical_formula_sum            'C42 H84 B N P2 Ru'
_chemical_formula_weight         776.92
_chemical_name_systematic
;Compound 7 
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                95.134(3)
_cell_angle_beta                 92.258(3)
_cell_angle_gamma                111.936(4)
_cell_formula_units_Z            2
_cell_length_a                   12.2376(4)
_cell_length_b                   12.8156(5)
_cell_length_c                   15.0664(5)
_cell_measurement_reflns_used    14580
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.0088
_cell_measurement_theta_min      2.7147
_cell_measurement_wavelength     0.71073
_cell_volume                     2176.24(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_orient_matrix_UB_11      -0.0261418129
_diffrn_orient_matrix_UB_12      -0.0388230443
_diffrn_orient_matrix_UB_13      -0.0384484079
_diffrn_orient_matrix_UB_21      -0.0015113118
_diffrn_orient_matrix_UB_22      -0.0452699402
_diffrn_orient_matrix_UB_23      0.0243645784
_diffrn_orient_matrix_UB_31      -0.0567687964
_diffrn_orient_matrix_UB_32      -0.0057388885
_diffrn_orient_matrix_UB_33      0.0129837039
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17121
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.7204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                7392
_reflns_number_total             8878
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1004995_si_002.cif
_cod_data_source_block           gao110507
_cod_database_code               4066506