The bismuth phosphanides Bi(PR<sub>2</sub>)<sub>3</sub>: sources of phosphanyl radicals, P-inversion, and reversible olefin insertion.
Reith, Sascha; Oberdorf, Kai; Martínez, Sebstián; Landgraf, Jann B.; Ahrens, Alena; Jakobi, Felix; Xie, Xiulan; Lichtenberg, Crispin; Chemical science 17 (2026) 5183–5191; doi:10.1039/d5sc07240a

data_1576863
_publ_section_title
;
 The bismuth phosphanides Bi(PR<sub>2</sub>)<sub>3</sub>: sources of
 phosphanyl radicals, P-inversion, and reversible olefin insertion.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              5183
_journal_page_last               5191
_journal_paper_doi               10.1039/d5sc07240a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C27 H57 Bi F3 P3'
_chemical_formula_sum            'C27 H57 Bi F3 P3'
_chemical_formula_weight         740.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-11-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.112(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.733(2)
_cell_length_b                   16.156(5)
_cell_length_c                   19.970(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.30
_cell_volume                     3409.1(16)
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.503
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.134
_refine_diff_density_max         3.296
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0336P)^2^+14.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5964
_reflns_number_total             7031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07240a2.cif
_cod_data_source_block           KaOb033_JL23_a
_cod_database_code               1576863
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.535
_shelx_estimated_absorpt_t_min   0.397
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.05) H2A(0.052) H2AB(0.052) H5A(0.11) H5B(0.11) H5C(0.11)
 H6A(0.133) H6B(0.133) H6C(0.133) H7A(0.119) H7B(0.119) H7C(0.119) H9A(0.142)
 H9B(0.142) H9C(0.142) H10A(0.149) H10B(0.149) H10C(0.149) H11A(0.135)
 H11B(0.135) H11C(0.135) H14A(0.082) H14B(0.082) H14C(0.082) H15A(0.079)
 H15B(0.079) H15C(0.079) H16A(0.095) H16B(0.095) H16C(0.095) H18A(0.091)
 H18B(0.091) H18C(0.091) H19A(0.083) H19B(0.083) H19C(0.083) H20A(0.093)
 H20B(0.093) H20C(0.093) H22A(0.116) H22B(0.116) H22C(0.116) H23A(0.121)
 H23B(0.121) H23C(0.121) H24A(0.094) H24B(0.094) H24C(0.094) H26A(0.098)
 H26B(0.098) H26C(0.098) H27A(0.11) H27B(0.11) H27C(0.11) H28A(0.115)
 H28B(0.115) H28C(0.115)
 Fixed X: H1(0.140512) H2A(0.309766) H2AB(0.265671) H5A(0.015999)
 H5B(0.120214) H5C(0.146889) H6A(0.014191) H6B(0.146631) H6C(0.106958)
 H7A(0.34645) H7B(0.317122) H7C(0.345633) H9A(0.096299) H9B(0.082934) H9C(-
 0.00628) H10A(0.365183) H10B(0.311049) H10C(0.325988) H11A(0.224468)
 H11B(0.191028) H11C(0.080056) H14A(0.600779) H14B(0.705088) H14C(0.735707)
 H15A(0.449173) H15B(0.489993) H15C(0.560362) H16A(0.796975) H16B(0.755418)
 H16C(0.696937) H18A(0.81599) H18B(0.75668) H18C(0.812043) H19A(0.572677)
 H19B(0.700554) H19C(0.704889) H20A(0.618214) H20B(0.559202) H20C(0.485021)
 H22A(0.128651) H22B(0.062332) H22C(0.163898) H23A(0.198983) H23B(0.272225)
 H23C(0.126169) H24A(0.3501) H24B(0.393219) H24C(0.433974) H26A(0.287056)
 H26B(0.23988) H26C(0.146377) H27A(-0.020439) H27B(0.047248) H27C(0.00453)
 H28A(0.103818) H28B(0.232929) H28C(0.101745)
 Fixed Y: H1(0.653582) H2A(0.651805) H2AB(0.56034) H5A(0.517971) H5B(0.477909)
 H5C(0.485217) H6A(0.64775) H6B(0.686593) H6C(0.595976) H7A(0.559663)
 H7B(0.551904) H7C(0.640655) H9A(0.874873) H9B(0.796499) H9C(0.804705)
 H10A(0.75095) H10B(0.770347) H10C(0.843478) H11A(0.774592) H11B(0.863509)
 H11C(0.799631) H14A(0.478827) H14B(0.440221) H14C(0.522779) H15A(0.478734)
 H15B(0.525565) H15C(0.442028) H16A(0.588476) H16B(0.512512) H16C(0.602552)
 H18A(0.669616) H18B(0.741949) H18C(0.762459) H19A(0.655926) H19B(0.613064)
 H19C(0.703315) H20A(0.823154) H20B(0.814159) H20C(0.77769) H22A(0.506667)
 H22B(0.578441) H22C(0.518754) H23A(0.612717) H23B(0.693443) H23C(0.68044)
 H24A(0.518036) H24B(0.527035) H24C(0.595561) H26A(0.8416) H26B(0.769025)
 H26C(0.843385) H27A(0.765568) H27B(0.681756) H27C(0.693144) H28A(0.793326)
 H28B(0.838632) H28C(0.868361)
 Fixed Z: H1(0.715539) H2A(0.812422) H2AB(0.827278) H5A(0.907263)
 H5B(0.965375) H5C(0.88923) H6A(0.977258) H6B(1.012639) H6C(1.033532)
 H7A(0.933001) H7B(1.008602) H7C(0.979059) H9A(0.905313) H9B(0.952546)
 H9C(0.879711) H10A(0.889726) H10B(0.957796) H10C(0.905736) H11A(0.77744)
 H11B(0.804852) H11C(0.776957) H14A(0.693926) H14B(0.752762) H14C(0.714437)
 H15A(0.778969) H15B(0.850052) H15C(0.835055) H16A(0.824696) H16B(0.867268)
 H16C(0.874335) H18A(0.748922) H18B(0.788189) H18C(0.720691) H19A(0.604509)
 H19B(0.641899) H19C(0.609358) H20A(0.66013) H20B(0.728005) H20C(0.657674)
 H22A(0.463414) H22B(0.499804) H22C(0.544061) H23A(0.385454) H23B(0.417958)
 H23C(0.42258) H24A(0.449035) H24B(0.529579) H24C(0.479726) H26A(0.627628)
 H26B(0.671669) H26C(0.643999) H27A(0.58182) H27B(0.611485) H27C(0.531124)
 H28A(0.469378) H28B(0.501846) H28C(0.521488)
;
_shelx_res_checksum              92327
_olex2_submission_special_instructions 'No special instructions were received'