An Al/P-Based Frustrated Lewis Pair as an Efficient Ambiphilic Ligand: Coordination of Boron Trihalides, Rearrangement, and Formation of HBX2 Complexes (X = Br, I).
Uhl, Werner; Appelt, Christian; Wollschläger, Agnes; Hepp, Alexander; Würthwein, Ernst-Ulrich; Inorganic chemistry 53 (2014) 8991–8999; doi:10.1021/ic5009126

data_4340901
_publ_section_title
;
 An Al/P-Based Frustrated Lewis Pair as an Efficient Ambiphilic Ligand:
 Coordination of Boron Trihalides, Rearrangement, and Formation of HBX2
 Complexes (X = Br, I).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8991
_journal_page_last               8999
_journal_paper_doi               10.1021/ic5009126
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C34 H46 Al B Br3 P'
_chemical_formula_weight         763.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.7449(4)
_cell_length_b                   35.1800(15)
_cell_length_c                   30.5184(14)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.703
_cell_measurement_theta_min      2.319
_cell_volume                     10427.5(8)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optic'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            106291
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_T_max  0.8415
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         25043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+2.3621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                18982
_reflns_number_total             25043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009126_si_007.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 4340901--4340904.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4340901