Catalytic Dehydrogenation of (Di)Amine-Boranes with a Geometrically Constrained Phosphine-Borane Lewis Pair
Boudjelel, Maxime; Sosa Carrizo, E. Daiann; Mallet−Ladeira, Sonia; Massou, Stéphane; Miqueu, Karinne; Bouhadir, Ghenwa; Bourissou, Didier; ACS Catalysis 8 (2018) 4459–; doi:10.1021/acscatal.8b00152

data_4515589
_publ_section_title
;
 Catalytic Dehydrogenation of (Di)Amine-Boranes with a Geometrically
 Constrained Phosphine-Borane Lewis Pair
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4459
_journal_paper_doi               10.1021/acscatal.8b00152
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C28 H26 B F12 P'
_chemical_formula_sum            'C28 H26 B F12 P'
_chemical_formula_weight         632.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.278(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6496(4)
_cell_length_b                   15.3406(7)
_cell_length_c                   18.0420(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      3.13
_cell_volume                     2935.0(2)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88653
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.888
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+3.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.17
_reflns_Friedel_coverage         0
_reflns_number_gt                4315
_reflns_number_total             6009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b00152_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        2935.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515589
_shelx_res_checksum              71336
_shelx_hkl_checksum              4510