Visible-Light-Induced Chlorine Photoelimination from Acridinium-Phosphine Gold(III) Complexes
Bedajna, Shantabh; Reynolds, Kristopher G.; Karimi, Mohammadjavad; Litle, Elishua; Nocera, Daniel G.; Gabbaï, François P.; Chemical Science  (2026) –; doi:10.1039/D6SC01586G

data_1577079
_publ_section_title
;
 Visible-Light-Induced Chlorine Photoelimination from Acridinium-Phosphine
 Gold(III) Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC01586G
_journal_year                    2026
_chemical_formula_moiety         'C26 H29 Au Cl3 N P, C F3 O3 S'
_chemical_formula_sum            'C27 H29 Au Cl3 F3 N O3 P S'
_chemical_formula_weight         838.86
_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_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8449(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.39628(10)
_cell_length_b                   13.47810(19)
_cell_length_c                   26.5206(3)
_cell_measurement_reflns_used    19424
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2000
_cell_measurement_theta_min      3.3210
_cell_volume                     2994.47(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     42.00 103.00   0.50    1.42    --  113.25-136.00 116.00  122
  2  \w     41.00 101.00   0.50    0.35    --   47.48-136.00 116.00  120
  3  \w     39.00  99.00   0.50    0.35    --   47.48-134.00 -63.00  120
  4  \w     80.00 113.00   0.50    1.42    --  113.25-134.00 -63.00   66
  5  \w     43.00 106.00   0.50    1.42    --  113.25 -95.00-150.00  126
  6  \w     66.00 106.00   0.50    1.42    --  113.25 -95.00 -60.00   80
  7  \w     60.00 106.00   0.50    1.42    --  113.25 -95.00   0.00   92
  8  \w     43.00 106.00   0.50    1.42    --  113.25 -95.00 120.00  126
  9  \w     42.00  73.00   0.50    1.42    --  113.25 -61.00  60.00   62
 10  \w     42.00  67.00   0.50    1.42    --  113.25 -61.00  90.00   50
 11  \w     47.00  72.00   0.50    1.42    --  113.25 -61.00 -30.00   50
 12  \w     42.00  68.00   0.50    1.42    --  113.25 -61.00 -60.00   52
 13  \w     43.00  75.00   0.50    1.42    --  113.25 -61.00-180.00   64
 14  \w    111.00 164.00   0.50    1.42    --  113.25  77.00-120.00  106
 15  \w    129.00 155.00   0.50    1.42    --  113.25  77.00 -30.00   52
 16  \w    101.00 178.00   0.50    1.42    --  113.25  45.00   0.00  154
 17  \w    134.00 178.00   0.50    1.42    --  113.25  30.00 120.00   88
 18  \w    101.00 127.00   0.50    1.42    --  113.25  30.00 120.00   52
 19  \w    112.00 149.00   0.50    1.42    --  113.25 125.00 -60.00   74
 20  \w     89.00 177.00   0.50    1.42    --  113.25 134.00   2.00  176
 21  \w     88.00 174.00   0.50    1.42    --  113.25 136.00-178.00  172
 22  \w    -10.00  27.00   0.50    0.35    --  -47.48  19.00-150.00   74
 23  \w    -10.00  27.00   0.50    0.35    --  -47.48  19.00-120.00   74
 24  \w    -11.00  27.00   0.50    0.35    --  -47.48  19.00  90.00   76
 25  \w     -9.00  27.00   0.50    0.35    --  -47.48  19.00 120.00   72
 26  \w    -48.00 -22.00   0.50    1.42    --  -91.75  45.00   0.00   52
 27  \w    -94.00 -19.00   0.50    0.35    --  -47.48 136.00-178.00  150
 28  \w    -94.00 -19.00   0.50    0.35    --  -47.48 136.00-178.00  150
 29  \w    -49.00 -24.00   0.50    1.42    --  -91.75  45.00-150.00   50
 30  \w   -163.00-115.00   0.50    1.42    --  -91.75 -77.00  30.00   96
 31  \w   -120.00 -66.00   0.50    0.35    --  -47.48-136.00 116.00  108
 32  \w   -118.00 -68.00   0.50    0.35    --  -47.48-134.00 -63.00  100
 33  \w   -161.00 -68.00   0.50    1.42    --  -91.75-134.00 -63.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020511000
_diffrn_orient_matrix_UB_12      0.0981751000
_diffrn_orient_matrix_UB_13      -0.0296020000
_diffrn_orient_matrix_UB_21      0.0057520000
_diffrn_orient_matrix_UB_22      -0.0584243000
_diffrn_orient_matrix_UB_23      -0.0498240000
_diffrn_orient_matrix_UB_31      -0.1838139000
_diffrn_orient_matrix_UB_32      -0.0007505000
_diffrn_orient_matrix_UB_33      -0.0057415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.462
_diffrn_reflns_theta_min         3.340
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+5.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5887
_reflns_number_total             6378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01586g2.cif
_cod_data_source_block           test1sb_auto
_cod_database_code               1577079
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.493
_shelx_estimated_absorpt_t_min   0.166
_diffrn_oxdiff_digest_hkl
;
43a0010058c0888cceefd5b834ca3130ea2314
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              9366
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.692