Cooperative Lewis acidity in borane-substituted fluorophosphonium cations.
Möbus, Juri; Vom Stein, Thorsten; Stephan, Douglas W.; Chemical communications (Cambridge, England) 52 (2016) 6387–6390; doi:10.1039/c6cc02607a

data_7124633
_publ_section_title
;
 Cooperative Lewis acidity in borane-substituted fluorophosphonium
 cations.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6387
_journal_page_last               6390
_journal_paper_doi               10.1039/c6cc02607a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C54 H36 B2 F21 P'
_chemical_formula_weight         1136.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-26 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                86.925(6)
_cell_angle_beta                 79.345(6)
_cell_angle_gamma                75.871(6)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    9451
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.66
_cell_volume                     2527.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_number            40304
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.231
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0669
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.8342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8056
_reflns_number_total             11211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02607a2.cif
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_shelx_shelxl_version_number     2014/7
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