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_7134586
_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         'C40 H32 Ir N3 P, F6 P, C4 H10 O '
_chemical_formula_sum            'C44 H42 F6 Ir N3 O P2'
_chemical_formula_weight         996.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                103.6030(10)
_cell_angle_beta                 109.915(2)
_cell_angle_gamma                91.657(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7418(2)
_cell_length_b                   13.3809(2)
_cell_length_c                   15.7147(2)
_cell_measurement_reflns_used    43233
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.61
_cell_measurement_theta_min      3.07
_cell_volume                     2049.36(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.948
_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  0.045
_diffrn_reflns_av_unetI/netI     2.055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54876
_diffrn_reflns_theta_full        68.413
_diffrn_reflns_theta_max         71.889
_diffrn_reflns_theta_min         3.098
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.608
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.0026300
_refine_ls_shift/su_mean         0.0000433
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +14.87P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0853
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7706
_reflns_number_total             8276
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.3270(2)
_cod_data_source_file            d5cc02320c2.cif
_cod_data_source_block           190123-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 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7134586
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_r_factor_ref          0.0333
_reflns_number_all               7930