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_1577077
_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 Cl N P, C F3 O3 S'
_chemical_formula_sum            'C27 H29 Au Cl F3 N O3 P S'
_chemical_formula_weight         767.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.65975(10)
_cell_length_b                   13.30111(12)
_cell_length_c                   27.3888(3)
_cell_measurement_reflns_used    61531
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      78.1020
_cell_measurement_theta_min      3.2000
_cell_volume                     2790.46(5)
_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      104(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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   -120.00 -60.00   0.50    4.00    --  -47.23-144.00-138.00  120
  2  \w   -100.00 -23.00   0.50    4.00    --  -47.23 144.00 -83.00  154
  3  \w    -88.00 -14.00   0.50    4.00    --  -47.23 128.00 106.00  148
  4  \w   -118.00 -72.00   0.50    4.00    --  -47.23-128.00  31.00   92
  5  \w     45.00 105.00   0.50    4.00    --   47.23-144.00-138.00  120
  6  \w     36.00  95.00   0.50    4.00    --   47.23-128.00  31.00  118
  7  \w   -100.00 -23.00   0.50    9.16    --  -91.75 144.00 -83.00  154
  8  \w   -162.00 -72.00   0.50    9.16    --  -91.75-128.00  31.00  180
  9  \w   -153.00 -60.00   0.50    9.16    --  -91.75-144.00-138.00  186
 10  \w     45.00 125.00   0.50    9.16    --  113.25-144.00-138.00  160
 11  \w     45.00 125.00   0.50    9.16    --  113.25-144.00-138.00  160
 12  \w     93.00 178.00   0.50    9.16    --  113.25 128.00 106.00  170
 13  \w     43.00 114.00   0.50    9.16    --  113.25-128.00  31.00  142
 14  \w     82.00 170.00   0.50    9.16    --  113.25 144.00 -83.00  176
 15  \w    -28.00  -2.00   0.50    4.00    --    6.00 102.00 116.99   52
 16  \w     -7.00  20.00   0.50    4.00    --   14.00  72.00   6.83   54
 17  \w    -25.00   1.00   0.50    4.00    --  -18.00 -67.00 -16.30   52
 18  \w    -31.00  -5.00   0.50    4.00    --  -22.00 -62.00  38.36   52
 19  \w      5.00  31.00   0.50    4.00    --   22.00  62.00 -54.17   52
 20  \w     11.00  38.00   0.50    4.00    --   26.00  57.00 155.56   54
 21  \w     16.00  42.00   0.50    4.00    --   30.00  55.00  68.86   52
 22  \w     16.00  48.00   0.50    4.00    --   30.00  52.00-152.41   64
 23  \w     16.00  42.00   0.50    4.00    --   30.00  55.00 124.27   52
 24  \w     16.00  42.00   0.50    4.00    --   30.00  55.00-176.03   52
 25  \w    -46.00 -20.00   0.50    4.00    --  -34.00 -53.00-121.65   52
 26  \w    -46.00 -20.00   0.50    4.00    --  -34.00 -53.00 167.93   52
 27  \w    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00  -4.27   52
 28  \w    -57.00 -29.00   0.50    4.00    --  -42.00 -49.00  33.08   56
 29  \w    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 -81.93   52
 30  \w    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 149.72   52
 31  \w    -61.00 -28.00   0.50    4.00    --  -42.00 -48.00 -24.80   66
 32  \w    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 -63.67   52
 33  \w    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00-143.96   52
 34  \w   -122.00 -37.00   0.50    4.00    --  -50.00 -45.00 113.87  170
 35  \w   -122.00 -37.00   0.50    4.00    --  -50.00 -45.00 113.87  170
 36  \w   -134.00 -49.00   0.50    4.00    --  -62.00 -46.00 -26.74  170
 37  \w    -79.00 -49.00   0.50    4.00    --  -62.00 -46.00 -26.74   60
 38  \w    -89.00 -49.00   0.50    4.00    --  -62.00 -47.00-151.09   80
 39  \w   -124.00 -99.00   0.50    4.00    --  -62.00 -47.00 -81.87   50
 40  \w    -76.00 -50.00   0.50    4.00    --  -62.00 -47.00 -81.87   52
 41  \w    -74.00 -49.00   0.50    4.00    --  -62.00 -46.00 -53.44   50
 42  \w    -75.00 -49.00   0.50    4.00    --  -62.00 -47.00-103.01   52
 43  \w    -74.00 -49.00   0.50    4.00    --  -62.00 -46.00-136.79   50
 44  \w    -91.00 -54.00   0.50    4.00    --  -66.00 -46.00-110.74   74
 45  \w   -133.00-107.00   0.50    4.00    --  -70.00 -47.00-165.12   52
 46  \w    -85.00 -57.00   0.50    4.00    --  -70.00 -47.00 170.00   56
 47  \w    -94.00 -57.00   0.50    4.00    --  -70.00 -47.00  30.84   74
 48  \w    -87.00 -58.00   0.50    4.00    --  -70.00 -47.00 129.97   58
 49  \w    -87.00 -57.00   0.50    4.00    --  -70.00 -47.00  66.14   60
 50  \w   -142.00-116.00   0.50    4.00    --  -70.00 -47.00 129.97   52
 51  \w    -89.00 -57.00   0.50    4.00    --  -70.00 -47.00 117.63   64
 52  \w    -98.00 -57.00   0.50    4.00    --  -70.00 -47.00-165.12   82
 53  \w    -88.00 -62.00   0.50    4.00    --  -70.00 -47.00 107.36   52
 54  \w   -138.00-112.00   0.50    4.00    --  -70.00 -47.00  66.14   52
 55  \w    -83.00 -57.00   0.50    4.00    --  -70.00 -47.00 -57.98   52
 56  \w    -91.00 -58.00   0.50    4.00    --  -70.00 -47.00  -1.64   66
 57  \w    -86.00 -61.00   0.50    4.00    --  -74.00 -42.00 142.32   50
 58  \w    -90.00 -64.00   0.50    4.00    --  -78.00 -43.00  94.38   52
 59  \w    -96.00 -68.00   0.50    9.16    --  -82.00 -44.00 111.68   56
 60  \w    -98.00 -72.00   0.50    9.16    --  -86.00 -43.00 -80.31   52
 61  \w   -103.00 -77.00   0.50    9.16    --  -90.00 -45.00  96.38   52
 62  \w   -110.00 -77.00   0.50    9.16    --  -90.00 -40.00   3.32   66
 63  \w   -108.00 -80.00   0.50    9.16    --  -91.75 -45.00-150.00   56
 64  \w   -148.00-121.00   0.50    9.16    --  -91.75 -45.00-150.00   54
 65  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -41.00-137.36   52
 66  \w   -107.00 -81.00   0.50    9.16    --  -91.75 -45.00 -90.00   52
 67  \w   -106.00 -79.00   0.50    9.16    --  -91.75 -45.00-120.00   54
 68  \w   -104.00 -79.00   0.50    9.16    --  -91.75 -46.00 -45.88   50
 69  \w   -113.00 -79.00   0.50    9.16    --  -91.75 -46.00-102.58   68
 70  \w   -150.00-124.00   0.50    9.16    --  -91.75 -46.00 -45.88   52
 71  \w   -162.00-134.00   0.50    9.16    --  -91.75 -45.00 -90.00   56
 72  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00  42.45   52
 73  \w   -104.00 -79.00   0.50    9.16    --  -91.75 -45.00 -30.00   50
 74  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -45.00 -38.27   52
 75  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00-157.77   52
 76  \w   -104.00 -78.00   0.50    9.16    --  -91.75 -44.00  80.01   52
 77  \w   -155.00-114.00   0.50    9.16    --  -91.75 -44.00  80.01   82
 78  \w   -113.00 -80.00   0.50    9.16    --  -91.75 -45.00  60.00   66
 79  \w   -158.00-132.00   0.50    9.16    --  -91.75 -45.00-180.00   52
 80  \w   -114.00 -79.00   0.50    9.16    --  -91.75 -46.00-108.68   70
 81  \w   -122.00 -81.00   0.50    9.16    --  -91.75 -46.00 163.84   82
 82  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00 -18.67   52
 83  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00  73.91   52
 84  \w   -162.00 -83.00   0.50    9.16    --  -91.75 -47.00 150.87  158
 85  \w    -79.00 -54.00   0.50    9.16    --  -91.75 128.00 106.00   50
 86  \w   -105.00 -79.00   0.50    9.16    --  -91.75 -45.00-180.00   52
 87  \w   -107.00 -81.00   0.50    9.16    --  -91.75 -45.00 -60.00   52
 88  \w    106.00 178.00   0.50    9.16    --  113.25  61.00 150.00  144
 89  \w    104.00 153.00   0.50    9.16    --  113.25  45.00-180.00   98
 90  \w    107.00 136.00   0.50    9.16    --  113.25 -77.00 120.00   58
 91  \w    103.00 177.00   0.50    9.16    --  113.25  45.00   0.00  148
 92  \w    101.00 128.00   0.50    9.16    --  113.25  45.00 -90.00   54
 93  \w     42.00  84.00   0.50    9.16    --  113.25 -77.00 120.00   84
 94  \w    101.00 135.00   0.50    9.16    --  113.25  45.00  90.00   68
 95  \w    106.00 137.00   0.50    9.16    --  113.25  61.00  60.00   62
 96  \w     45.00 107.00   0.50    9.16    --  113.25-125.00  60.00  124
 97  \w    101.00 128.00   0.50    9.16    --  113.25  45.00-150.00   54
 98  \w    108.00 177.00   0.50    9.16    --  113.25  61.00-180.00  138
 99  \w     45.00 110.00   0.50    9.16    --  113.25-125.00 -90.00  130
100  \w    108.00 174.00   0.50    9.16    --  113.25  61.00-150.00  132
101  \w     85.00 111.00   0.50    9.16    --  113.25-125.00   0.00   52
102  \w     44.00  80.00   0.50    9.16    --  113.25-125.00   0.00   72
103  \w    106.00 178.00   0.50    9.16    --  113.25  61.00   0.00  144
104  \w    106.00 167.00   0.50    9.16    --  113.25  61.00  90.00  122
105  \w     51.00 108.00   0.50    9.16    --  113.25-106.00 153.57  114
106  \w    109.00 146.00   0.50    9.16    --  113.25  61.00 120.00   74
107  \w    152.00 177.00   0.50    9.16    --  113.25  61.00  30.00   50
108  \w    101.00 178.00   0.50    9.16    --  113.25  45.00  30.00  154
109  \w    104.00 139.00   0.50    9.16    --  113.25  45.00 -30.00   70
110  \w     44.00  73.00   0.50    9.16    --  113.25 -61.00 -90.00   58
111  \w    150.00 176.00   0.50    9.16    --  113.25  61.00 120.00   52
112  \w     45.00  75.00   0.50    9.16    --  113.25 -61.00  30.00   60
113  \w    106.00 133.00   0.50    9.16    --  113.25  61.00  30.00   54
114  \w    108.00 178.00   0.50    9.16    --  113.25  61.00 -60.00  140
115  \w    147.00 172.00   0.50    9.16    --  113.25  45.00 -60.00   50
116  \w    101.00 128.00   0.50    9.16    --  113.25  45.00 -60.00   54
117  \w    119.00 177.00   0.50    9.16    --  113.25 125.00 150.00  116
118  \w    101.00 130.00   0.50    9.16    --  113.25  45.00 150.00   58
119  \w    106.00 138.00   0.50    9.16    --  113.25  61.00 -30.00   64
120  \w    106.00 148.00   0.50    9.16    --  113.25  61.00 -90.00   84
121  \w     79.00 111.00   0.50    9.16    --  113.25-125.00 -30.00   64
122  \w     44.00  76.00   0.50    9.16    --  113.25-125.00 -30.00   64
123  \w    101.00 158.00   0.50    9.16    --  113.25  45.00 120.00  114
124  \w    149.00 176.00   0.50    9.16    --  113.25  45.00-120.00   54
125  \w     49.00  74.00   0.50    9.16    --  113.25 -61.00 -60.00   50
126  \w     51.00 101.00   0.50    9.16    --  113.25 -95.00  90.00  100
127  \w    115.00 176.00   0.50    9.16    --  113.25 125.00  30.00  122
128  \w     69.00 106.00   0.50    9.16    --  113.25 -95.00   0.00   74
129  \w     42.00 106.00   0.50    9.16    --  113.25 -95.00-150.00  128
130  \w    103.00 140.00   0.50    9.16    --  113.25  45.00-120.00   74
131  \w    113.00 160.00   0.50    9.16    --  113.25 125.00 -60.00   94
132  \w     86.00 111.00   0.50    9.16    --  113.25-125.00 120.00   50
133  \w    145.00 177.00   0.50    9.16    --  113.25  61.00-120.00   64
134  \w    106.00 138.00   0.50    9.16    --  113.25  61.00-120.00   64
135  \w     44.00  76.00   0.50    9.16    --  113.25-125.00 120.00   64
136  \w     45.00  84.00   0.50    9.16    --  113.25-125.00 150.00   78
137  \w    150.00 176.00   0.50    9.16    --  113.25  45.00  60.00   52
138  \w    102.00 128.00   0.50    9.16    --  113.25  45.00  60.00   52
139  \w    144.00 176.00   0.50    9.16    --  113.25  45.00 -90.00   64
140  \w     44.00  75.00   0.50    9.16    --  113.25 -61.00-120.00   62
;
_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      0.0769881000
_diffrn_orient_matrix_UB_12      0.0981929000
_diffrn_orient_matrix_UB_13      0.0205258000
_diffrn_orient_matrix_UB_21      -0.0191556000
_diffrn_orient_matrix_UB_22      -0.0414169000
_diffrn_orient_matrix_UB_23      0.0522795000
_diffrn_orient_matrix_UB_31      0.1847587000
_diffrn_orient_matrix_UB_32      -0.0454036000
_diffrn_orient_matrix_UB_33      -0.0031803000
_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  0.0794
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.451
_diffrn_reflns_theta_min         3.227
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62765
_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    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 2268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0036P)^2^+17.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5596
_reflns_number_total             5718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01586g2.cif
_cod_data_source_block           ov_sb_2012025_test_auto
_cod_database_code               1577077
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHNAuClOSF
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.210
_diffrn_oxdiff_digest_hkl
;
43a147d6dad37cf8884b195911d898bcc38c7a
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_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26, {H25A,H25B,H25C} of C25, {H24A,
  H24B,H24C} of C24
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H21A,H21B,H21C} of C21
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)
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_shelx_res_checksum              93202
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_oxdiff_exptl_absorpt_empirical_full_max 2.633
_oxdiff_exptl_absorpt_empirical_full_min 0.422