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_1576209
_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         'C82 H118 Li4 N4 O6 P2, C4 H10 O'
_chemical_formula_sum            'C86 H128 Li4 N4 O7 P2'
_chemical_formula_weight         1419.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2025-07-02 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.632(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2271(4)
_cell_length_b                   19.3733(8)
_cell_length_c                   19.2094(8)
_cell_measurement_reflns_used    2974
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      60.13
_cell_measurement_theta_min      3.26
_cell_volume                     4519.9(3)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.718
_diffrn_reflns_theta_min         3.251
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Sheldrick, G. M. (2012). TWINABS 2012/1. Bruker, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.960
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_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         13669
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3322
_reflns_number_gt                7932
_reflns_number_total             13669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06960b3.cif
_cod_data_source_block           ee520
_cod_depositor_comments
'Adding full bibliography for 1576202--1576209.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576209
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_shelx_res_checksum              84752