Synthesis of Iridaboratranes Bearing Phosphine-Tethered Borane: Reversible CO/PR3(R = Me, OMe, OEt) Substitution Reactions Induced by a σ-Electron-Acceptor Borane Ligand
Kameo, Hajime; Hashimoto, Yasuhiro; Nakazawa, Hiroshi; Organometallics 31 (2012) 4251–; doi:10.1021/om300216g

data_4078464
_publ_section_title
;
 Synthesis of Iridaboratranes Bearing Phosphine-Tethered Borane:
 Reversible CO/PR3(R = Me, OMe, OEt) Substitution Reactions Induced by a
 \s-Electron-Acceptor Borane Ligand
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4251
_journal_paper_doi               10.1021/om300216g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C55 H46 Ir O P3 '
_chemical_formula_sum            'C55 H46 Ir O P3'
_chemical_formula_weight         1008.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0030(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.0635(4)
_cell_length_b                   33.3267(13)
_cell_length_c                   13.3096(5)
_cell_measurement_reflns_used    11870
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     4463.8(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    Ortep-3(Farrugia,1997)
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w or \f'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34362
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            paleYellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10138
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                8729
_reflns_number_total             10138
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300216g_si_002.cif
_cod_data_source_block           2-Ir
_cod_original_formula_sum        'C55 H46 Ir O P3 '
_cod_database_code               4078464