Role of the auxiliary ligand in determining the genotoxicity and mode of cell death of thiosemicarbazone Pd(II) complexes.
Mansour, Ahmed M.; Khaled, Rabaa M.; Radacki, Krzysztof; Abo-Zeid, Mona A M; Shehab, Ola R.; Mostafa, Gamal A. E.; Ali, Essam A.; Abo-Elfadl, Mahmoud T; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5073–5083; doi:10.1039/d4dt00032c

data_7715190
_publ_section_title
;
 Role of the auxiliary ligand in determining the genotoxicity and mode of
 cell death of thiosemicarbazone Pd(II) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5073
_journal_page_last               5083
_journal_paper_doi               10.1039/d4dt00032c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
C18 H13 N5 Pd S2, 0.837(C2 H6 O S), 0.297(C3 H6 O)
;
_chemical_formula_sum            'C20.56 H19.8 N5 O1.13 Pd S2.84'
_chemical_formula_weight         552.50
_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_method           'CIF-fill 1.2z (K.Radacki, 2005-22)'
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                106.133(2)
_cell_angle_beta                 102.146(2)
_cell_angle_gamma                102.844(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2577(2)
_cell_length_b                   11.4312(3)
_cell_length_c                   14.6611(4)
_cell_measurement_reflns_used    13013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5390
_cell_measurement_theta_min      4.1810
_cell_volume                     1090.05(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_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     34.00  60.00   0.50    0.15    --   22.00  59.00 -37.62   52
   2  \w     30.00  60.00   0.50    0.15    --   18.00  59.00 -86.01   60
   3  \w     46.00 133.00   0.50    0.20    --   82.31  15.00-180.00  174
   4  \w     46.00 133.00   0.50    0.20    --   82.31  15.00 -90.00  174
   5  \w     46.00 133.00   0.50    0.20    --   82.31  15.00 -30.00  174
   6  \w     46.00  97.00   0.50    0.20    --   82.31  15.00  60.00  102
   7  \w    -98.00 -21.00   0.50    0.15    --  -69.42 126.00   0.00  154
   8  \w    -97.00 -31.00   0.50    0.20    --  -79.50 116.00 -59.15  132
   9  \w    -97.00 -28.00   0.50    0.20    --  -76.37 112.00-120.00  138
  10  \w    -36.00 -10.00   0.50    0.15    --  -10.00 121.00 -92.73   52
  11  \w    -89.00 -36.00   0.50    0.20    --  -79.50  98.00 121.80  106
  12  \w   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00 -71.28   68
  13  \w   -127.00 -92.00   0.50    0.20    --  -79.50 -54.00 -46.48   70
  14  \w   -127.00 -91.00   0.50    0.20    --  -79.50 -56.00  12.87   72
  15  \w   -114.00 -79.00   0.50    0.15    --  -66.00 -52.00 123.34   70
  16  \w   -127.00 -92.00   0.50    0.20    --  -79.50 -54.00 175.21   70
  17  \w   -129.00 -93.00   0.50    0.20    --  -79.50 -48.00  41.59   72
  18  \w   -126.00 -91.00   0.50    0.20    --  -79.50 -59.00  79.08   70
  19  \w   -115.00 -80.00   0.50    0.15    --  -66.00 -48.00  85.35   70
  20  \w   -122.00 -87.00   0.50    0.20    --  -74.00 -54.00  -2.00   70
  21  \w   -107.00 -72.00   0.50    0.15    --  -58.00 -49.00-128.72   70
  22  \w   -118.00 -83.00   0.50    0.15    --  -70.00 -52.00-154.21   70
  23  \w   -116.00 -79.00   0.50    0.15    --  -66.00 -44.00 -44.71   74
  24  \w   -130.00 -91.00   0.50    0.20    --  -79.50 -41.00  92.64   78
  25  \w   -128.00 -97.00   0.50    0.20    --  -79.50-113.00   1.63   62
  26  \w   -127.00 -90.00   0.50    0.20    --  -79.50-127.00 -62.03   74
  27  \w   -126.00 -86.00   0.50    0.20    --  -79.50-134.00 -95.61   80
  28  \w   -128.00 -96.00   0.50    0.20    --  -79.50-116.00 -38.80   64
  29  \w   -126.00 -85.00   0.50    0.20    --  -79.50-136.00  37.61   82
  30  \w    -95.00 -60.00   0.50    0.15    --  -46.00 -49.00 125.15   70
  31  \w    -74.00 -39.00   0.50    0.15    --  -26.00 -51.00 142.77   70
  32  \w    -74.00 -39.00   0.50    0.15    --  -26.00 -52.00  72.32   70
  33  \w    -74.00 -39.00   0.50    0.15    --  -26.00 -51.00  20.24   70
  34  \w    -87.00 -52.00   0.50    0.15    --  -38.00 -50.00  -1.18   70
  35  \w     34.00  97.00   0.50    0.20    --   82.31-112.00-180.00  126
  36  \w     34.00  97.00   0.50    0.20    --   82.31-112.00 -60.00  126
  37  \w     34.00  97.00   0.50    0.20    --   82.31-112.00  30.00  126
  38  \w     34.00  97.00   0.50    0.20    --   82.31-112.00  90.00  126
  39  \w     34.00  97.00   0.50    0.20    --   82.31-112.00 150.00  126
  40  \w     34.00  97.00   0.50    0.20    --   82.31-112.00 120.00  126
  41  \w     34.00  97.00   0.50    0.20    --   82.31-112.00  60.00  126
  42  \w     16.00  66.00   0.50    0.15    --   58.61 -95.00  60.00  100
  43  \w     34.00  97.00   0.50    0.20    --   82.31-112.00 -30.00  126
  44  \w     34.00  97.00   0.50    0.20    --   82.31-112.00 -90.00  126
  45  \w     34.00  97.00   0.50    0.20    --   82.31-112.00-120.00  126
  46  \w     34.00  97.00   0.50    0.20    --   82.31-112.00-150.00  126
  47  \w     29.00  79.00   0.50    0.15    --   71.30 -95.00-150.00  100
  48  \w     40.00  90.00   0.50    0.20    --   82.31 -95.00-120.00  100
  49  \w     40.00  90.00   0.50    0.20    --   82.31 -95.00 -30.00  100
  50  \w     40.00  90.00   0.50    0.20    --   82.31 -95.00  90.00  100

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21387
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.870
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    9.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022) 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            orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       plate
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.377
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0371P)^2^+3.8253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             4306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00032c2.cif
_cod_data_source_block           KR1105_AhMa_a
_cod_depositor_comments          'Adding full bibliography for 7715190.cif.'
_cod_original_cell_volume        1090.05(5)
_cod_original_formula_sum        'C20.56 H19.80 N5 O1.13 Pd S2.84'
_cod_database_code               7715190
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94457