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_7717707
_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
'0.78(C4 H9 Cl3 N2 O2 Pt),0.22(C4 H9 Br Cl2 N2 O2 Pt)'
_chemical_formula_sum            'C4 H9 Br0.22 Cl2.78 N2 O2 Pt'
_chemical_formula_weight         428.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 99.959(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5082(2)
_cell_length_b                   7.2732(2)
_cell_length_c                   21.4594(4)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.1410
_cell_measurement_theta_min      3.2370
_cell_volume                     1922.84(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro system (CCD Version 1.171.37.35)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_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    SHELXT-2014
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.541
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.258
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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 intense yellow'
_exptl_crystal_density_diffrn    2.961
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0141P)^2^+5.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2706
_reflns_number_total             3268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03041a2.cif
_cod_data_source_block           cmp_6_x2227fin
_cod_depositor_comments
'Adding full bibliography for 7717705--7717707.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7717707
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97957