Synthesis, crystal structure and Hirshfeld analysis of triphenylphosphine–(4-bromophenyl)borane
Allen, Caleb J.; Olden, Alex M.; Yates, James L.; Wheeler, Kraig A.; Abbey, Eric R.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622010002

data_2022690
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld analysis of
 triphenylphosphine--(4-bromophenyl)borane
;
_journal_coeditor_code           ZO3028
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622010002
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C24 H21 B Br P'
_chemical_formula_moiety         'C24 H21 B Br P'
_chemical_formula_sum            'C24 H21 B Br P'
_chemical_formula_weight         431.10
_chemical_name_systematic
;
(4-Bromophenyl)(triphenylphosphanyl)borane
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                81.515(2)
_cell_angle_beta                 74.038(2)
_cell_angle_gamma                67.798(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4920(6)
_cell_length_b                   10.0234(7)
_cell_length_c                   12.0606(8)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.84
_cell_volume                     1020.21(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
XSEED (Barbour, 2001)
;
_computing_publication_material
;
XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>a</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon II CPAD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6803
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.306
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0215P)^2^+0.9841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3904
_reflns_number_total             3986
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code 2022690