B–C Bond Cleavage and Ru–C Bond Formation from a Phosphinoborane: Synthesis of a Bis-σ Borane Aryl-Ruthenium Complex
Cassen, Audrey; Vendier, Laure; Daran, Jean-Claude; Poblador-Bahamonde, Amalia I.; Clot, Eric; Alcaraz, Gilles; Sabo-Etienne, Sylviane; Organometallics 33 (2014) 7157–; doi:10.1021/om500972f

data_4084967
_publ_section_title
;
 B--C Bond Cleavage and Ru--C Bond Formation from a Phosphinoborane:
 Synthesis of a Bis-\s Borane Aryl-Ruthenium Complex
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7157
_journal_paper_doi               10.1021/om500972f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C25 H31 B N P'
_chemical_formula_sum            'C25 H31 B N P'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_angle_beta                 100.832(5)
_cell_angle_gamma                90
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_cell_length_a                   42.753(10)
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_cell_measurement_theta_min      2.9894
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_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
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_diffrn_detector_area_resol_mean 16.1978
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_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48913
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.239
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Agilent Technologies, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0405
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+5.3863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4834
_reflns_number_total             5743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500972f_si_001.cif
_cod_data_source_block           ACO300414
_cod_depositor_comments
'Adding full bibliography for 4084966--4084967.cif.'
_cod_database_code               4084967
_shelxl_version_number           2013-4
_shelx_res_checksum              55943
_shelx_hkl_checksum              77956