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_1576709
_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         'C10 H13 I2 N3 Pt'
_chemical_formula_sum            'C10 H13 I2 N3 Pt'
_chemical_formula_weight         624.12
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.25931(7)
_cell_length_b                   9.25931(7)
_cell_length_c                   30.8237(4)
_cell_measurement_reflns_used    88494
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      40.6670
_cell_measurement_theta_min      2.5190
_cell_volume                     2288.61(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (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    'SHELXS  (Sheldrick, 2008)'
_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 0.944
_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    -21.00  27.00   0.50    0.40    --  -12.00  26.00   2.99   96
  2  \w    -21.00  36.00   0.50    0.40    --  -12.00  26.00-136.20  114
  3  \w      7.00  38.00   0.50    0.40    --   -0.80  72.00 -70.72   62
  4  \w      7.00  41.00   0.50    0.40    --   -0.80  63.00  55.33   68
  5  \w      3.00  40.00   0.50    0.40    --   -8.00  36.00 128.62   74
  6  \w      9.00  34.00   0.50    0.40    --  -12.00  25.00  94.24   50
  7  \w    -25.00   4.00   0.50    0.40    --  -12.00  25.00  94.24   58
  8  \w    -25.00   0.00   0.50    0.40    --  -12.00  25.00  54.64   50
  9  \w    -28.00  30.00   0.50    0.40    --  -12.00  24.00 120.88  116
 10  \w     11.00  37.00   0.50    0.40    --  -12.00  25.00  54.64   52
 11  \w    -28.00  28.00   0.50    0.40    --  -12.00  24.00  78.03  112
 12  \w    -25.00  36.00   0.50    0.40    --  -12.00  25.00 -16.92  122
 13  \w    -28.00  15.00   0.50    0.40    --  -12.00  24.00 -29.40   86
 14  \w    -28.00  28.00   0.50    0.40    --  -12.00  24.00  37.52  112
 15  \w    -28.00  -3.00   0.50    0.40    --  -12.00  24.00 -92.42   50
 16  \w    -28.00  13.00   0.50    0.40    --  -12.00  24.00-146.61   82
 17  \w    -28.00  36.00   0.50    0.40    --  -12.00  24.00 -68.58  128
 18  \w    -20.00   6.00   0.50    0.40    --   -0.80  17.00  33.00   52
 19  \w     22.00  47.00   0.50    0.40    --   -0.80  17.00  33.00   50
 20  \w    -28.00  24.00   0.50    0.40    --  -12.00  24.00 148.77  104
 21  \w    -28.00  29.00   0.50    0.40    --  -12.00  24.00 174.77  114
 22  \w    -40.00 -13.00   0.50    0.40    --  -12.00 119.00-116.98   54
 23  \w      1.00  35.00   0.50    0.40    --   -0.80  83.00-136.76   68
 24  \w     -4.00  36.00   0.50    0.40    --   -0.80  84.00 169.01   80
 25  \w    -16.00  13.00   0.50    0.40    --   -0.80 102.00 139.36   58
 26  \w    -14.00  13.00   0.50    0.40    --   -0.80 102.00  -7.16   54
 27  \w    -43.00  27.00   0.50    0.40    --   -0.80 -17.00-136.00  140
;
_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      -0.0859901000
_diffrn_orient_matrix_UB_12      -0.0282881000
_diffrn_orient_matrix_UB_13      0.0030467000
_diffrn_orient_matrix_UB_21      0.0148932000
_diffrn_orient_matrix_UB_22      0.0817820000
_diffrn_orient_matrix_UB_23      -0.0039609000
_diffrn_orient_matrix_UB_31      -0.0142971000
_diffrn_orient_matrix_UB_32      -0.0182568000
_diffrn_orient_matrix_UB_33      -0.0224736000
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            165378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.858
_diffrn_reflns_theta_min         2.540
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.224
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (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 intense yellow'
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.151
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Flack x determined using 1475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(2)
_refine_ls_extinction_coef       0.00068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+4.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                4242
_reflns_number_total             4701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp7
_cod_depositor_comments
'Adding full bibliography for 1576700--1576709.cif.'
_cod_database_code               1576709
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H13 N3 I2 Pt1'
_shelx_estimated_absorpt_t_max   0.240
_shelx_estimated_absorpt_t_min   0.103
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              61623
_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 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.691