Unveiling the promising <i>in vitro</i> anticancer activity of lipophilic platinum(II) complexes containing (1<i>S</i>,4<i>R</i>,5<i>R</i>)-4-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-yl)-2-((<i>S</i>)-1-phenylethyl)-2-azabicyclo[3.2.1]octane: a spectroscopic characterization and DFT calculation.
Kaszuba, Adriana; Sitkowski, Jerzy; Muzioł, Tadeusz; Pokrzywka, Karolina; Kaźmierski, Łukasz; Maj, Małgorzata; Steppeler, Franz; Wojaczyńska, Elżbieta; Hoffmann, Marcin; Łakomska, Iwona; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5334–5354; doi:10.1039/d4dt03021d

data_7718080
_publ_section_title
;
 Unveiling the promising <i>in vitro</i> anticancer activity of lipophilic
 platinum(II) complexes containing
 (1<i>S</i>,4<i>R</i>,5<i>R</i>)-4-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-yl)-2-((<i>S</i>)-1-phenylethyl)-2-azabicyclo[3.2.1]octane:
 a spectroscopic characterization and DFT calculation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5334
_journal_page_last               5354
_journal_paper_doi               10.1039/d4dt03021d
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H32 Cl2 N4 O Pt S'
_chemical_formula_sum            'C25 H32 Cl2 N4 O Pt S'
_chemical_formula_weight         702.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.30380(19)
_cell_length_b                   18.8333(7)
_cell_length_c                   21.6781(6)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1220
_cell_measurement_theta_min      2.7830
_cell_volume                     2573.65(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov, 2009)'
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
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            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 1548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0328P)^2^+16.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4227
_reflns_number_total             4699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03021d18.cif
_cod_data_source_block           adak8Mo-3Dshape
_cod_depositor_comments
'Adding full bibliography for 7718079--7718080.cif.'
_cod_original_cell_volume        2573.66(15)
_cod_database_code               7718080
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              7857