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_1576703
_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 I N O'
_chemical_formula_sum            'C9 H9 Au I N O'
_chemical_formula_weight         471.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   6.92293(16)
_cell_length_b                   28.2837(4)
_cell_length_c                   16.3408(2)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.0310
_cell_measurement_theta_min      3.1140
_cell_volume                     3199.63(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (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  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(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 0.984
_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    -62.00 -32.00   0.50    1.50    --  -70.49 125.00  90.00   60
  2  \w    -70.00 -44.00   0.50    1.50    --  -70.49   0.00 120.00   52
  3  \w    -66.00 -30.00   0.50    1.50    --  -66.76   0.00  90.00   72
  4  \w    -67.00 -36.00   0.50    1.50    --  -70.49   0.00  60.00   62
  5  \w    -69.00 -39.00   0.50    1.50    --  -70.49   0.00-150.00   60
  6  \w   -109.00 -42.00   0.50    1.50    --  -70.49 -15.00-150.00  134
  7  \w    -96.00 -40.00   0.50    1.50    --  -66.76 -15.00 -90.00  112
  8  \w     54.00 122.00   0.50    1.50    --   77.93  15.00 120.00  136
  9  \w     48.00 106.00   0.50    1.50    --   77.93   0.00  30.00  116
 10  \w     53.00  79.00   0.50    1.50    --   78.88  15.00 -30.00   52
 11  \w     97.00 124.00   0.50    1.50    --   78.88  15.00 -30.00   54
 12  \w     47.00 116.00   0.50    1.50    --   77.93  15.00 -90.00  138
 13  \w     62.00  88.00   0.50    1.50    --   66.04   0.00 -90.00   52
 14  \w     54.00  83.00   0.50    1.50    --   78.88 -95.00  60.00   58
 15  \w     39.00 100.00   0.50    1.50    --   77.93-125.00  30.00  122
 16  \w     33.00  59.00   0.50    1.50    --   66.04 -95.00  30.00   52
 17  \w     37.00  68.00   0.50    1.50    --   67.61 -95.00  60.00   62
 18  \w     34.00  65.00   0.50    1.50    --   66.04 -95.00 -30.00   62
 19  \w     35.00  74.00   0.50    1.50    --   67.61 -95.00 -60.00   78
 20  \w     33.00  72.00   0.50    1.50    --   66.04 -95.00-120.00   78
 21  \w     30.00  57.00   0.50    1.50    --   66.04 -95.00-150.00   54
 22  \w     44.00  70.00   0.50    1.50    --   77.93 -95.00-150.00   52
 23  \w     46.00  72.00   0.50    1.50    --   77.93 -95.00-180.00   52
 24  \w     36.00  62.00   0.50    1.50    --   77.93-125.00-150.00   52
 25  \w     28.00  75.00   0.50    1.50    --   66.04 -95.00 150.00   94
;
_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      -0.1323480000
_diffrn_orient_matrix_UB_12      -0.0091281000
_diffrn_orient_matrix_UB_13      -0.0741455000
_diffrn_orient_matrix_UB_21      -0.0278413000
_diffrn_orient_matrix_UB_22      -0.0515646000
_diffrn_orient_matrix_UB_23      0.0279584000
_diffrn_orient_matrix_UB_31      -0.1766150000
_diffrn_orient_matrix_UB_32      0.0150183000
_diffrn_orient_matrix_UB_33      0.0511112000
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25185
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.815
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    48.340
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_refine_diff_density_max         7.702
_refine_diff_density_min         -5.737
_refine_diff_density_rms         0.479
_refine_ls_abs_structure_details
;
 Flack x determined using 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0730
_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^)+407.4893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                5224
_reflns_number_total             6178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp133
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576700--1576709.cif.
;
_cod_database_code               1576703
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C9 H9 Au I N O'
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.035
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              42416
_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.606