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_1576864
_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         'C20 H40 P2'
_chemical_formula_sum            'C20 H40 P2'
_chemical_formula_weight         342.46
_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
_audit_creation_date             2024-04-30
_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                 90.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8768(5)
_cell_length_b                   18.1553(9)
_cell_length_c                   13.2912(6)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    278.15
_cell_measurement_theta_max      28.712
_cell_measurement_theta_min      2.244
_cell_volume                     2142.02(19)
_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      278.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40063
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         1.899
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0465P)^2^+0.2340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5314
_reflns_number_total             6275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07240a2.cif
_cod_data_source_block           mo_srpx31a_2
_cod_database_code               1576864
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8179(10)
 0.1821(10)
2. 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
3.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C6(H6a,H6b), C8(H8a,H8b), C17(H17a,H17b), C7(H7a,H7b),
 C20(H20a,H20b), C10(H10a,H10b), C19(H19a,H19b), C18(H18a,H18b), C9(H9a,H9b)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C2(H2a,H2b,H2c),
 C13(H13a,H13b,H13c), C3(H3a,H3b,H3c)
;
_shelx_res_checksum              72012
_olex2_submission_special_instructions 'No special instructions were received'