Using blue-light driven iron-catalysis to afford molecular diversity in phosphindole oxide derivatives.
Yuan, Yumeng; Zhao, Lingfeng; Cordier, Marie; Roisnel, Thierry; Pensel, Anne; Hissler, Muriel; Bouit, Pierre-Antoine; Darcel, Christophe; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13040–13047; doi:10.1039/d5dt01551k

data_7719252
_publ_section_title
;
 Using blue-light driven iron-catalysis to afford molecular diversity in
 phosphindole oxide derivatives.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13040
_journal_page_last               13047
_journal_paper_doi               10.1039/d5dt01551k
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H19 F6 O P'
_chemical_formula_sum            'C30 H19 F6 O P'
_chemical_formula_weight         540.42
_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
_audit_update_record
;
2025-05-02 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.601(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2570(15)
_cell_length_b                   21.936(2)
_cell_length_c                   7.8624(7)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4927
_cell_measurement_theta_min      2.3431
_cell_measurement_wavelength     0.710730
_cell_volume                     2457.9(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0197672
_diffrn_orient_matrix_UB_12      0.0108548
_diffrn_orient_matrix_UB_13      -0.0675508
_diffrn_orient_matrix_UB_21      0.0106966
_diffrn_orient_matrix_UB_22      0.0442271
_diffrn_orient_matrix_UB_23      0.0161103
_diffrn_orient_matrix_UB_31      0.1252373
_diffrn_orient_matrix_UB_32      -0.0020642
_diffrn_orient_matrix_UB_33      -0.0100465
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.343
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       stick
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4815
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01551k2.cif
_cod_data_source_block           LZ699P1
_cod_depositor_comments
'Adding full bibliography for 7719252--7719253.cif.'
_cod_original_cell_volume        2458.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719252
_shelx_res_checksum              14763
_shelx_hkl_checksum              4146