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_1576706
_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 H10 I2 N2 O Pt'
_chemical_formula_sum            'C9 H10 I2 N2 O Pt'
_chemical_formula_weight         611.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 90.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8706(3)
_cell_length_b                   15.3280(7)
_cell_length_c                   19.8300(10)
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.3220
_cell_measurement_theta_min      4.4400
_cell_volume                     2696.3(2)
_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      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 0.984
_diffrn_measured_fraction_theta_max 0.939
_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     33.00  68.00   0.50    2.50    --   66.00 -95.00 120.00   70
  2  \w     32.00  67.00   0.50    2.50    --   66.00 -95.00  30.00   70
  3  \w    -72.00 -29.00   0.50    2.50    --  -66.95   0.00-150.00   86
  4  \w   -107.00 -78.00   0.50    2.50    --  -66.95 -15.00-120.00   58
  5  \w    -62.00 -37.00   0.50    2.50    --  -66.95 -15.00-120.00   50
  6  \w     32.00  99.00   0.50    2.50    --   69.35   0.00  60.00  134
  7  \w     34.00  60.00   0.50    2.50    --   69.35 -95.00-180.00   52
  8  \w     33.00  78.00   0.50    2.50    --   69.35 -95.00 -90.00   90
  9  \w     35.00  69.00   0.50    2.50    --   69.35 -95.00   0.00   68
 10  \w     32.00  57.00   0.50    2.50    --   69.35 -95.00 -60.00   50
 11  \w     61.00  95.00   0.50    2.50    --   69.35-125.00 -90.00   68
 12  \w    -72.00 -37.00   0.50    2.50    --  -69.35   0.00 -60.00   70
 13  \w    -64.00 -38.00   0.50    2.50    --  -69.35 125.00  30.00   52
 14  \w    -65.00 -40.00   0.50    2.50    --  -69.35   0.00 150.00   50
 15  \w   -115.00 -42.00   0.50    2.50    --  -74.75 145.00 117.50  146
 16  \w     74.00 105.00   0.50    2.50    --   78.13-125.00-180.00   62
 17  \w     37.00  65.00   0.50    2.50    --   78.13-125.00-180.00   56
 18  \w     47.00 114.00   0.50    2.50    --   78.13  15.00 -90.00  134
 19  \w     37.00  63.00   0.50    2.50    --   78.13-125.00   0.00   52
 20  \w     77.00 104.00   0.50    2.50    --   78.13-125.00 -30.00   54
 21  \w     61.00  86.00   0.50    2.50    --   78.13 -95.00 120.00   50
 22  \w     41.00  81.00   0.50    2.50    --   78.13   0.00-180.00   80
 23  \w     50.00 111.00   0.50    2.50    --   78.13  15.00 120.00  122
 24  \w     79.00 105.00   0.50    2.50    --   78.13-125.00 -60.00   52
 25  \w     47.00  74.00   0.50    2.50    --   78.13 -95.00 -30.00   54
 26  \w     80.00 105.00   0.50    2.50    --   78.13-125.00-120.00   50
;
_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      -0.0363299000
_diffrn_orient_matrix_UB_12      -0.0971434000
_diffrn_orient_matrix_UB_13      -0.0116726000
_diffrn_orient_matrix_UB_21      -0.1004646000
_diffrn_orient_matrix_UB_22      0.0246521000
_diffrn_orient_matrix_UB_23      -0.0604883000
_diffrn_orient_matrix_UB_31      0.1369551000
_diffrn_orient_matrix_UB_32      -0.0076427000
_diffrn_orient_matrix_UB_33      -0.0473077000
_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  0.0826
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21502
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.951
_diffrn_reflns_theta_min         3.645
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    55.266
_exptl_absorpt_correction_T_max  0.224
_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    3.011
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.408
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0985
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3379
_reflns_number_total             5212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp116
_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               1576706
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C9 H10 I2 N2 O Pt'
_chemical_oxdiff_usercomment     'CRYSTALLISED FROM DCM, THF, PENTANE'
_shelx_estimated_absorpt_t_max   0.169
_shelx_estimated_absorpt_t_min   0.096
_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. Restrained distances
 N3-C13
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C12 \\sim C10 \\sim C17 \\sim O2 \\sim C16 \\sim N3 \\sim C14 \\sim
C11 \\sim C18 \\sim C15 \\sim C13: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. 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
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C11(H11), C12(H12)
5.b Fitted pentagon refined as free rotating group:
 C10(O2,C11,C12,N3)
5.c Fitted hexagon refined as free rotating group:
 N4(C18,C17,C16,C15,C14)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              71099
_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 4.875
_oxdiff_exptl_absorpt_empirical_full_min 0.293