Platinum(II/IV) complexes with <i>N</i>-substituted carboxylate ethylenediamine/propylenediamine ligands: preparation, characterization and <i>in vitro</i> activity.
Richter, Stefan; Lönnecke, Peter; Bovan, Dijana; Andrian, Nicoleta; Stoean, Bianca; Lehene, Maria; Silaghi-Dumitrescu, Radu; Gaina, Luiza; Mijatović, Sanja; Maksimović-Ivanić, Danijela; Kaluđerović, Goran N; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3597–3609; doi:10.1039/d4dt03041a

data_7717705
_publ_section_title
;
 Platinum(II/IV) complexes with <i>N</i>-substituted carboxylate
 ethylenediamine/propylenediamine ligands: preparation, characterization
 and <i>in vitro</i> activity.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3597
_journal_page_last               3609
_journal_paper_doi               10.1039/d4dt03041a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C13 H20 Cl4 N2 O2 Pt,C2 H6 S O,0.5(H2 O)'
_chemical_formula_sum            'C15 H27 Cl4 N2 O3.5 Pt S'
_chemical_formula_weight         660.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.79090(10)
_cell_length_b                   25.2517(2)
_cell_length_c                   29.6625(2)
_cell_measurement_reflns_used    28854
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.1500
_cell_measurement_theta_min      2.4380
_cell_volume                     8798.57(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.138a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlis system (CCD Version 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro 1.171.43.138a (Rigaku OD, 2024)'
_computing_molecular_graphics
;
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS-2013-1
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            180108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.980
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.138a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_description       plate
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         26843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+9.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16655
_reflns_number_total             26843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03041a2.cif
_cod_data_source_block           cmp_3_x1882fin
_cod_depositor_comments
'Adding full bibliography for 7717705--7717707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H27 Cl4 N2 O3.50 Pt S'
_cod_database_code               7717705
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11969