Unconventional chalcogen-containing azolylidene metal complexes as potential anticancer therapeutics.
Romano-deGea, Jan; Sinenko, Irina L.; Pânzar, Peter M F; Neves Vieira, Adriana; Frederiksen, Lindsey E. K.; Glinkina, Kseniya; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Kuttler, Fabien; Lau, Kelvin; Dyson, Paul J.; Chemical science 17 (2026) 4296–4306; doi:10.1039/d5sc05555e

data_1576705
_publ_section_title
;
 Unconventional chalcogen-containing azolylidene metal complexes as
 potential anticancer therapeutics.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4296
_journal_page_last               4306
_journal_paper_doi               10.1039/d5sc05555e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C9 H9 Au Br N S'
_chemical_formula_sum            'C9 H9 Au Br N S'
_chemical_formula_weight         440.11
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-11-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4314(4)
_cell_length_b                   9.4384(2)
_cell_length_c                   13.8055(3)
_cell_measurement_reflns_used    10831
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      37.0240
_cell_measurement_theta_min      2.4700
_cell_volume                     2135.58(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.799
_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     -6.00  37.00   0.50    3.00    --  -12.00  35.00  66.51   86
  2  \w      9.00  48.00   0.50    3.00    --   -0.80  38.00 -13.06   78
  3  \w    -13.00  38.00   0.50    3.00    --  -12.00  29.00 115.66  102
  4  \w    -11.00  36.00   0.50    3.00    --  -12.00  30.00 -83.97   94
  5  \w     14.00  40.00   0.50    3.00    --   12.00-119.00-174.78   52
  6  \w      3.00  38.00   0.50    3.00    --   -0.80  72.00-160.77   70
  7  \w    -11.00  30.00   0.50    3.00    --   -0.80  95.00 -91.41   82
  8  \w    -11.00  30.00   0.50    3.00    --   -0.80  95.00  70.18   82
  9  \w    -11.00  33.00   0.50    3.00    --   -0.80  94.00 144.96   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088422000
_diffrn_orient_matrix_UB_12      0.0164667000
_diffrn_orient_matrix_UB_13      0.0497687000
_diffrn_orient_matrix_UB_21      -0.0030810000
_diffrn_orient_matrix_UB_22      0.0732577000
_diffrn_orient_matrix_UB_23      -0.0110127000
_diffrn_orient_matrix_UB_31      -0.0422711000
_diffrn_orient_matrix_UB_32      -0.0018547000
_diffrn_orient_matrix_UB_33      0.0074627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.024
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.667
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.8973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4154
_reflns_number_total             5634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp83
_cod_depositor_comments
'Adding full bibliography for 1576700--1576709.cif.'
_cod_original_cell_volume        2135.56(9)
_cod_database_code               1576705
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C9 H9 N1 S1 Br1 Au1'
_shelx_estimated_absorpt_t_max   0.274
_shelx_estimated_absorpt_t_min   0.112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_res_checksum              2204
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.666