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_1577078
_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         'C32 H25 Au Cl3 N P, B F4, H2 O'
_chemical_formula_sum            'C32 H27 Au B Cl3 F4 N O P'
_chemical_formula_weight         862.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-15
_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                 95.2951(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.1046(6)
_cell_length_b                   9.75864(16)
_cell_length_c                   15.4366(3)
_cell_measurement_reflns_used    36647
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5120
_cell_measurement_theta_min      3.0990
_cell_volume                     6315.58(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 0.953
_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    -73.00  26.00   0.50    0.17    --  -47.19  84.00-109.00  198
  2  \w    -73.00  26.00   0.50    0.17    --  -47.19  84.00-109.00  198
  3  \w    -21.00  73.00   0.50    0.17    --   47.19 -84.00 130.00  188
  4  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -84.00 130.00  168
  5  \w   -118.00 -19.00   0.50    0.70    --  -91.75  84.00-109.00  198
  6  \w    101.00 176.00   0.50    0.70    --  103.55  84.00-109.00  150
  7  \w    -39.00  26.00   0.50    0.17    --  -47.19  38.00   0.00  130
  8  \w    -27.00  12.00   0.50    0.17    --   47.19 -19.00 120.00   78
  9  \w    -27.00  12.00   0.50    0.17    --   47.19 -19.00-180.00   78
 10  \w    -27.00  12.00   0.50    0.17    --   47.19 -19.00 150.00   78
 11  \w    -27.00  12.00   0.50    0.17    --   47.19 -19.00-150.00   78
 12  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00 -30.00   58
 13  \w    -75.00 -19.00   0.50    0.70    --  -91.75  61.00  90.00  112
 14  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00  90.00   58
 15  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00-180.00   58
 16  \w   -163.00-110.00   0.50    0.70    --  -91.75 -77.00-150.00  106
 17  \w   -163.00-107.00   0.50    0.70    --  -91.75 -95.00  90.00  112
 18  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00-150.00   58
 19  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -84.00 130.00  168
 20  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00 120.00   58
 21  \w     31.00 105.00   0.50    0.70    --  103.55 -95.00  60.00  148
 22  \w     31.00  75.00   0.50    0.70    --  103.55 -61.00-150.00   88
 23  \w     90.00 176.00   0.50    0.70    --  103.55  15.00-150.00  172
 24  \w     31.00  75.00   0.50    0.70    --  103.55 -61.00 -30.00   88
 25  \w     31.00 130.00   0.50    0.70    --  103.55 -84.00 130.00  198
 26  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -30.00  170
 27  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 150.00  170
 28  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  60.00  170
 29  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-180.00  170
 30  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -90.00  170
 31  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 120.00  170
 32  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-120.00  170
 33  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-150.00  168
 34  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00   0.00  168
 35  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -90.00  168
 36  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 150.00  168
 37  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-180.00  168
 38  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  60.00  168
 39  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 120.00  168
 40  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  30.00  168
 41  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -60.00  168
 42  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-120.00  168
 43  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -30.00  168
 44  \w     31.00 105.00   0.50    0.70    --  103.55 -95.00 -30.00  148
 45  \w     34.00 111.00   0.50    0.70    --  103.55-125.00   0.00  154
 46  \w     90.00 176.00   0.50    0.70    --  103.55  15.00   0.00  172
 47  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00   0.00  170
 48  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -60.00  170
 49  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  30.00  170
 50  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  90.00  170
 51  \w   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-150.00  170
 52  \w     35.00 120.00   0.50    0.17    --   47.19  38.00   0.00  170
 53  \w     35.00 120.00   0.50    0.17    --   47.19  38.00-150.00  170
 54  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00  60.00   58
 55  \w   -114.00 -19.00   0.50    0.70    --  -91.75  77.00 150.00  190
 56  \w   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  90.00  168
 57  \w    -49.00 -20.00   0.50    0.70    --  -91.75  45.00   0.00   58
 58  \w     91.00 175.00   0.50    0.70    --  103.55  45.00 150.00  168
 59  \w     91.00 175.00   0.50    0.70    --  103.55  45.00 -90.00  168
 60  \w     31.00 105.00   0.50    0.70    --  103.55 -95.00-120.00  148
 61  \w     91.00 175.00   0.50    0.70    --  103.55  45.00  60.00  168
 62  \w     31.00  75.00   0.50    0.70    --  103.55 -61.00 -90.00   88
 63  \w     91.00 175.00   0.50    0.70    --  103.55  45.00  30.00  168
 64  \w     91.00 175.00   0.50    0.70    --  103.55  45.00 -30.00  168
 65  \w     91.00 175.00   0.50    0.70    --  103.55  45.00-150.00  168
 66  \w     91.00 175.00   0.50    0.70    --  103.55  45.00   0.00  168
 67  \w     31.00 105.00   0.50    0.70    --  103.55 -95.00 120.00  148
 68  \w     34.00  93.00   0.50    0.17    --   47.19-125.00 -30.00  118
 69  \w     34.00  93.00   0.50    0.17    --   47.19-125.00  60.00  118
 70  \w     35.00 120.00   0.50    0.17    --   47.19  38.00 120.00  170
 71  \w     35.00 122.00   0.50    0.17    --   47.19  19.00-180.00  174
 72  \w     35.00 122.00   0.50    0.17    --   47.19  19.00-120.00  174
 73  \w     35.00 122.00   0.50    0.17    --   47.19  19.00 -30.00  174
 74  \w     35.00 120.00   0.50    0.17    --   47.19  38.00-120.00  170
 75  \w     91.00 134.00   0.50    0.70    --  103.55  45.00 -60.00   86
 76  \w     91.00 175.00   0.50    0.70    --  103.55  45.00-180.00  168
;
_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      0.0028555000
_diffrn_orient_matrix_UB_12      0.1365646000
_diffrn_orient_matrix_UB_13      0.0501315000
_diffrn_orient_matrix_UB_21      0.0329976000
_diffrn_orient_matrix_UB_22      0.0243027000
_diffrn_orient_matrix_UB_23      -0.0328224000
_diffrn_orient_matrix_UB_31      -0.0159724000
_diffrn_orient_matrix_UB_32      0.0753937000
_diffrn_orient_matrix_UB_33      -0.0802500000
_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  0.0816
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            117974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.310
_diffrn_reflns_theta_min         4.652
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0451P)^2^+43.1379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5419
_reflns_number_total             6463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01586g2.cif
_cod_data_source_block           nik-4-8_fehpyethylene_concc6h6_09052025_auto
_cod_original_cell_volume        6315.57(18)
_cod_database_code               1577078
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHFeN
_shelx_estimated_absorpt_t_max   0.450
_shelx_estimated_absorpt_t_min   0.138
_diffrn_oxdiff_digest_hkl
;
432d70ba416f304d423351e2a872bdb218e3ef
;
_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, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
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), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_shelx_res_checksum              91798
_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 3.150
_oxdiff_exptl_absorpt_empirical_full_min 0.728