Mitochondria-mediated anti-proliferation of triple-negative breast cancer cells by Pd(II)-, Pt(II)-, and Au(III)-NHC complexes of NCN pincers.
Sahu, Priyanka; Jana, Narayan Ch; Das, Ananya; Chatterjee, Nabanita; Gach-Janczak, Katarzyna; Dinda, Joydev; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10003–10021; doi:10.1039/d5dt00471c

data_7718845
_publ_section_title
;
 Mitochondria-mediated anti-proliferation of triple-negative breast cancer
 cells by Pd(II)-, Pt(II)-, and Au(III)-NHC complexes of NCN pincers.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10003
_journal_page_last               10021
_journal_paper_doi               10.1039/d5dt00471c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C21 H20 Au Cl N6, 2(Au0.5 Cl), F6 P, 1.75[C2H3N]'
_chemical_formula_sum            'C24.5 H25.25 Au2 Cl3 F6 N7.75 P'
_chemical_formula_weight         1073.53
_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
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-16 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.743(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7889(13)
_cell_length_b                   20.0668(14)
_cell_length_c                   14.4403(12)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    228(8)
_cell_measurement_theta_max      29.2350
_cell_measurement_theta_min      1.7970
_cell_volume                     3338.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      227.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.751
_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    -64.00 -22.00   0.50    4.11    --    1.16 -16.00 -40.00   84
  2  \w     33.00  60.00   0.50    4.11    --    1.16-146.00 -50.00   54
  3  \w    -13.00  23.00   0.50    4.11    --   -2.25 -99.00  30.00   72
  4  \w      0.00  59.00   0.50    4.11    --   -2.25  37.00 150.00  118
  5  \w    -11.00  20.00   0.50    4.11    --   -2.25  77.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19598
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    9.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light silver'
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0776P)^2^+0.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4438
_reflns_number_total             7079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00471c2.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
'Adding full bibliography for 7718845--7718846.cif.'
_cod_original_formula_sum        'C24.50 H25.25 Au2 Cl3 F6 N7.75 P'
_cod_database_code               7718845
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.262
_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. Others
 Fixed Sof: Au3(0.5) Cl4(0.5) Cl3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C2(H2), C20(H20), C11(H11), C18(H18), C4(H4), C17(H17),
 C19(H19), C3(H3)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              77032
_shelx_hkl_checksum              82303
_shelx_fab_checksum              49289
_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
;