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_1576866
_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         'C30 H60 Bi P3'
_chemical_formula_sum            'C30 H60 Bi P3'
_chemical_formula_weight         722.67
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-20
_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                105.555(10)
_cell_angle_beta                 90.969(10)
_cell_angle_gamma                115.023(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6674(18)
_cell_length_b                   11.2245(18)
_cell_length_c                   16.111(3)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.936
_cell_measurement_theta_min      2.336
_cell_volume                     1665.1(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            138525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.102
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+0.7884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9285
_reflns_number_total             9739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07240a2.cif
_cod_data_source_block           srpx21a_1
_cod_database_code               1576866
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C9(H9A,H9B), C20(H20A,H20B), C8(H8A,H8B), C7(H7A,
 H7B), C27(H27A,H27B), C26(H26A,H26B), C16(H16A,H16B), C19(H19A,H19B), C30(H30A,
 H30B), C29(H29A,H29B), C28(H28A,H28B), C17(H17A,H17B), C18(H18A,H18B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C),
 C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C),
  C22(H22A,H22B,H22C)
;
_shelx_res_checksum              89630
_olex2_submission_special_instructions 'No special instructions were received'