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_1576700
_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         'C24 H25 Cl2 N Ru Se, C4 H8 O1'
_chemical_formula_sum            'C28 H33 Cl2 N O Ru Se'
_chemical_formula_weight         650.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.2390(18)
_cell_angle_beta                 98.9646(18)
_cell_angle_gamma                105.768(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7647(2)
_cell_length_b                   10.0920(2)
_cell_length_c                   15.3151(3)
_cell_measurement_reflns_used    11995
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.1400
_cell_measurement_theta_min      3.1120
_cell_volume                     1340.54(5)
_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 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 0.998
_diffrn_measured_fraction_theta_max 0.948
_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     43.00  68.00   0.50    0.20    --   59.87  15.00  83.00   50
  2  \w     61.00  86.00   0.50    0.20    --   59.87  30.00 150.00   50
  3  \w     48.00 128.00   0.50    0.40    --   81.22  15.00  83.00  160
  4  \w     82.00 127.00   0.50    0.40    --   81.22  30.00 120.00   90
  5  \w     80.00 107.00   0.50    0.40    --   73.64  15.00  83.00   54
  6  \w     86.00 120.00   0.50    0.40    --   73.64  30.00-150.00   68
  7  \w     11.00  37.00   0.50    0.20    --   59.87 -30.00 120.00   52
  8  \w     12.00  37.00   0.50    0.20    --   59.87 -30.00  90.00   50
  9  \w     76.00 112.00   0.50    0.40    --   81.22-125.00  60.00   72
 10  \w     30.00  73.00   0.50    0.40    --   73.64-125.00  60.00   86
 11  \w     42.00  68.00   0.50    0.40    --   81.22-125.00 -30.00   52
 12  \w     73.00 111.00   0.50    0.40    --   81.22-125.00 -30.00   76
 13  \w     33.00 103.00   0.50    0.40    --   73.64-125.00-180.00  140
 14  \w     40.00 112.00   0.50    0.40    --   81.22-125.00-150.00  144
 15  \w     32.00  82.00   0.50    0.40    --   71.88 -95.00  60.00  100
 16  \w     80.00 106.00   0.50    0.40    --   81.22-125.00 120.00   52
 17  \w     37.00  74.00   0.50    0.40    --   81.22-125.00 120.00   74
 18  \w     51.00  84.00   0.50    0.40    --   73.64 -95.00 -60.00   66
 19  \w     20.00  69.00   0.50    0.20    --   59.87 -95.00-120.00   98
 20  \w     33.00  74.00   0.50    0.40    --   71.88 -95.00-150.00   82
 21  \w     52.00  90.00   0.50    0.40    --   81.22 -95.00-120.00   76
 22  \w     39.00  84.00   0.50    0.40    --   73.64 -95.00 -30.00   90
 23  \w     41.00  76.00   0.50    0.40    --   81.22 -95.00   0.00   70
 24  \w     24.00  62.00   0.50    0.20    --   59.87 -95.00 -30.00   76
 25  \w     95.00 120.00   0.50    0.40    --   81.22 125.00  30.00   50
 26  \w     41.00  66.00   0.50    0.40    --   81.22 -95.00 120.00   50
 27  \w    -91.00 -65.00   0.50    0.20    --  -62.28 -15.00 -86.00   52
 28  \w   -121.00 -79.00   0.50    0.20    --  -71.26 -30.00-180.00   84
 29  \w   -110.00 -77.00   0.50    0.40    --  -76.11 -30.00-150.00   66
 30  \w   -114.00 -43.00   0.50    0.20    --  -71.26 -15.00 -86.00  142
 31  \w   -121.00 -88.00   0.50    0.40    --  -76.11 -30.00  60.00   66
 32  \w   -125.00 -77.00   0.50    0.40    --  -76.11 -30.00 150.00   96
 33  \w    -65.00 -32.00   0.50    0.40    --  -76.11 125.00-120.00   66
 34  \w   -107.00 -82.00   0.50    0.40    --  -76.11 125.00-120.00   50
 35  \w    -59.00 -30.00   0.50    0.20    --  -62.28 -15.00 -86.00   58
 36  \w   -107.00 -81.00   0.50    0.40    --  -76.11 -15.00 -86.00   52
 37  \w   -111.00 -75.00   0.50    0.40    --  -76.11-125.00 -30.00   72
;
_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      -0.1275231000
_diffrn_orient_matrix_UB_12      0.0574792000
_diffrn_orient_matrix_UB_13      -0.0214810000
_diffrn_orient_matrix_UB_21      -0.1101046000
_diffrn_orient_matrix_UB_22      -0.1412919000
_diffrn_orient_matrix_UB_23      0.0009488000
_diffrn_orient_matrix_UB_31      0.0198382000
_diffrn_orient_matrix_UB_32      0.0745092000
_diffrn_orient_matrix_UB_33      0.1068452000
_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  0.0215
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.321
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.485
_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
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0436P)^2^+0.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4860
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp117
_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_original_cell_volume        1340.55(5)
_cod_database_code               1576700
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C28 H33 Cl2 N O Ru Se'
_shelx_estimated_absorpt_t_max   0.733
_shelx_estimated_absorpt_t_min   0.317
_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. Restrained distances
 O1A-C25A = O1A-C28A
 1.44 with sigma of 0.02
 C27B-C26B
 1.54 with sigma of 0.01
 C26A-C27A
 1.54 with sigma of 0.02
 C28B-C27B = C26B-C25B
 1.53 with sigma of 0.01
 O1B-C28B = O1B-C25B
 1.44 with sigma of 0.01
 C25A-C26A = C27A-C28A
 1.53 with sigma of 0.02
 O1B-C27B = O1B-C26B = C28B-C26B = C27B-C25B
 2.38 with sigma of 0.04
 O1A-C26A = O1A-C27A = C25A-C27A = C26A-C28A
 2.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim O1B \\sim C25B \\sim C26B
\\sim C27B \\sim C28B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(O1B)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O1A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,
 H28B), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              84898
_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 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.704