Cyclometallated phosphonium ylide-based iridium(iii) photocatalysts
Fayafrou, Oussama; Zanzi, Juliette; Duhayon, Carine; Sortais, Jean-Baptiste; Baslé, Olivier; Canac, Yves; Chemical Communications 61 (2025) 9932–9935; doi:10.1039/D5CC02320C

data_7134587
_publ_section_title
;
 Cyclometallated phosphonium ylide-based iridium(iii) photocatalysts
;
_journal_issue                   54
_journal_name_full               'Chemical Communications'
_journal_page_first              9932
_journal_page_last               9935
_journal_paper_doi               10.1039/D5CC02320C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C42 H26 F10 Ir N3 P, F6 P '
_chemical_formula_sum            'C42 H26 F16 Ir N3 P2'
_chemical_formula_weight         1130.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2025-04-11 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2187(2)
_cell_length_b                   15.4350(2)
_cell_length_c                   20.4572(3)
_cell_measurement_reflns_used    41126
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.96
_cell_measurement_theta_min      3.53
_cell_volume                     3958.07(11)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64492
_diffrn_reflns_theta_full        77.956
_diffrn_reflns_theta_max         72.355
_diffrn_reflns_theta_min         3.539
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.331
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0010047
_refine_ls_shift/su_mean         0.0000511
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 8.75P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0735
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0735
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7366
_reflns_number_total             8547
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          1.037(2)
_cod_data_source_file            d5cc02320c2.cif
_cod_data_source_block           20240402-Oussama
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134586--7134587.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C42 H26 F16 Ir N3 P2 '
_cod_database_code               7134587
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0303
_reflns_number_all               7825