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_1576707
_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         'C11 H14 Au I N2'
_chemical_formula_sum            'C11 H14 Au I N2'
_chemical_formula_weight         498.11
_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             2021-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.494(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6281(3)
_cell_length_b                   16.7383(5)
_cell_length_c                   7.1700(3)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      74.4700
_cell_measurement_theta_min      4.8950
_cell_volume                     1273.15(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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      103(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_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      8.00  42.00   0.50    3.00    --    8.00  79.00-162.14   68
  2  \w     22.00  58.00   0.50    3.00    --   20.00  75.00-132.07   72
  3  \w     38.00  74.00   0.50    3.00    --   36.00  75.00-122.28   72
  4  \w     43.00  79.00   0.50    3.00    --   40.00  74.00-112.63   72
  5  \w     51.00  88.00   0.50    3.00    --   44.00  60.00 -95.03   74
  6  \w     55.00  91.00   0.50    3.00    --   48.00  61.00 -47.22   72
  7  \w     51.00  87.00   0.50    3.00    --   48.00  74.00 -91.19   72
  8  \w     57.00  92.00   0.50    3.00    --   52.00  71.00-116.39   70
  9  \w     60.00  95.00   0.50    3.00    --   56.00  72.00 -47.43   70
 10  \w     63.00  99.00   0.50    3.00    --   56.00  62.00-137.44   72
 11  \w     59.00  95.00   0.50    3.00    --   56.00  74.00 -67.56   72
 12  \w   -104.00 -67.00   0.50    3.00    --  -60.00 -60.00-119.30   74
 13  \w     65.00 100.00   0.50    3.00    --   60.00  70.00-130.99   70
 14  \w     11.00  37.00   0.50    3.00    --   60.14 -30.00 -90.00   52
 15  \w   -109.00 -29.00   0.50    3.00    --  -62.24 -15.00 -60.00  160
 16  \w     67.00 103.00   0.50    3.00    --   64.00  73.00-114.43   72
 17  \w   -115.00 -77.00   0.50    3.00    --  -68.00 -45.00  53.38   76
 18  \w     70.00 106.00   0.50    3.00    --   68.00  75.00 -66.45   72
 19  \w     70.00 106.00   0.50    3.00    --   68.00  75.00 -96.12   72
 20  \w   -113.00 -76.00   0.50    3.00    --  -68.00 -54.00 120.45   74
 21  \w     32.00  82.00   0.50    3.00    --   71.34 -95.00-120.00  100
 22  \w     27.00  94.00   0.50    3.00    --   71.34-111.00 -60.00  134
 23  \w     32.00  82.00   0.50    3.00    --   71.34 -95.00 -90.00  100
 24  \w   -110.00 -75.00   0.50    3.00    --  -72.00 -74.00  31.93   70
 25  \w     34.00  85.00   0.50    3.00    --   73.86 -95.00  60.00  102
 26  \w     34.00  85.00   0.50    3.00    --   73.86 -95.00 -30.00  102
 27  \w   -122.00 -74.00   0.50    3.00    --  -76.00-125.00 150.00   96
 28  \w   -122.00 -74.00   0.50    3.00    --  -76.00-125.00  30.00   96
 29  \w   -122.00 -74.00   0.50    3.00    --  -76.00-125.00 -30.00   96
 30  \w   -119.00 -83.00   0.50    3.00    --  -76.19 -63.00-178.42   72
 31  \w   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00-116.79   70
 32  \w   -120.00 -84.00   0.50    3.00    --  -76.19 -59.00-102.67   72
 33  \w   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00 -69.73   70
 34  \w   -115.00 -79.00   0.50    3.00    --  -76.19 -73.00 -95.04   72
 35  \w   -119.00 -83.00   0.50    3.00    --  -76.19 -61.00-149.03   72
 36  \w   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00-127.18   70
 37  \w     47.00 122.00   0.50    3.00    --   81.04 178.00  90.00  150
 38  \w     42.00 121.00   0.50    3.00    --   81.04   0.00-180.00  158
 39  \w     42.00 121.00   0.50    3.00    --   81.04   0.00 -60.00  158
 40  \w     41.00  92.00   0.50    3.00    --   81.04 -95.00-180.00  102
 41  \w     41.00  92.00   0.50    3.00    --   81.04 -95.00  30.00  102
 42  \w      2.00  33.00   0.50    3.00    --   12.00  94.00  98.94   62
 43  \w      9.00  42.00   0.50    3.00    --   16.00  89.00  40.18   66
 44  \w     13.00  42.00   0.50    3.00    --   20.00  90.00 -65.84   58
 45  \w     42.00  78.00   0.50    3.00    --   40.00  75.00 142.52   72
 46  \w     42.00  78.00   0.50    3.00    --   40.00  75.00  95.06   72
 47  \w     49.00  85.00   0.50    3.00    --   48.00  77.00 169.54   72
 48  \w     58.00  94.00   0.50    3.00    --   52.00  66.00  -5.55   72
 49  \w     56.00  91.00   0.50    3.00    --   52.00  72.00  48.52   70
 50  \w     11.00  37.00   0.50    3.00    --   60.14 -30.00 150.00   52
 51  \w     11.00  37.00   0.50    3.00    --   60.14 -30.00  90.00   52
 52  \w     11.00  37.00   0.50    3.00    --   60.14 -30.00-180.00   52
 53  \w     32.00 111.00   0.50    3.00    --   71.34   0.00 120.00  158
 54  \w     32.00  82.00   0.50    3.00    --   71.34 -95.00 120.00  100
;
_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      0.0217933000
_diffrn_orient_matrix_UB_12      0.0168821000
_diffrn_orient_matrix_UB_13      -0.2067282000
_diffrn_orient_matrix_UB_21      0.1295689000
_diffrn_orient_matrix_UB_22      0.0365554000
_diffrn_orient_matrix_UB_23      0.0575450000
_diffrn_orient_matrix_UB_31      0.0618594000
_diffrn_orient_matrix_UB_32      -0.0827651000
_diffrn_orient_matrix_UB_33      -0.0170061000
_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  0.0960
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.926
_diffrn_reflns_theta_min         4.936
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    40.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.063
_refine_diff_density_max         2.959
_refine_diff_density_min         -2.766
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1168
_reflns_number_total             1266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp38_2
_cod_depositor_comments
'Adding full bibliography for 1576700--1576709.cif.'
_cod_original_cell_volume        1273.14(8)
_cod_database_code               1576707
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H14 N2 I1 Au1'
_shelx_estimated_absorpt_t_max   0.185
_shelx_estimated_absorpt_t_min   0.048
_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:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              94756
_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 5.177
_oxdiff_exptl_absorpt_empirical_full_min 0.277