Photochemical activation of pincer-ligated phosphoranides: mechanistic insight for reduction of aryl halides.
Escoudé, Emile; Pedrón, Manuel; Bourqui, Lilian; Gontard, Geoffrey; Vitale, Maxime R.; Ciofini, Ilaria; Lakhdar, Sami; Grimaud, Laurence; Chemical science 17 (2026) 579–584; doi:10.1039/d5sc06960b

data_1576207
_publ_section_title
;
 Photochemical activation of pincer-ligated phosphoranides: mechanistic
 insight for reduction of aryl halides.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              579
_journal_page_last               584
_journal_paper_doi               10.1039/d5sc06960b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.75(C41 H51 F N O2 P) 0.25(C42 H54 N O2 P)'
_chemical_formula_sum            'C41.25 H51.75 F0.75 N O2 P'
_chemical_formula_weight         638.80
_space_group_crystal_system      monoclinic
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_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_method           SHELXL-2019/3
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5896(4)
_cell_length_b                   15.6048(5)
_cell_length_c                   22.7972(7)
_cell_measurement_reflns_used    7715
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.33
_cell_volume                     3767.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker APEX-II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33757
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.35
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_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0768
_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^)+(0.0502P)^2^+4.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                5396
_reflns_number_total             7708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06960b3.cif
_cod_data_source_block           ee500
_cod_depositor_comments
'Adding full bibliography for 1576202--1576209.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576207
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              62287