Platinum(ii) complexes of aryl guanidine-like derivatives as potential anticancer agents: between coordination and cyclometallation.
O'Sullivan, Patrick; Previtali, Viola; Twamley, Brendan; Marmion, Celine J.; McDonald, Aidan R.; Rozas, Isabel; RSC advances 15 (2025) 3427–3438; doi:10.1039/d5ra00310e

data_7249914
_publ_section_title
;
 Platinum(ii) complexes of aryl guanidine-like derivatives as potential
 anticancer agents: between coordination and cyclometallation.
;
_journal_issue                   5
_journal_name_full               'RSC advances'
_journal_page_first              3427
_journal_page_last               3438
_journal_paper_doi               10.1039/d5ra00310e
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C19 H26 Cl2 N6 O3 Pt2 S2, 2(H2 O)'
_chemical_formula_sum            'C19 H30 Cl2 N6 O5 Pt2 S2'
_chemical_formula_weight         947.69
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.8432(18)
_cell_angle_beta                 93.5680(19)
_cell_angle_gamma                94.7534(19)
_cell_formula_units_Z            2
_cell_length_a                   11.0607(7)
_cell_length_b                   11.0707(7)
_cell_length_c                   12.6727(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.43
_cell_volume                     1395.22(15)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.532.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0167P)^2^+6.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5107
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra00310e2.cif
_cod_data_source_block           tcd309
_cod_database_code               7249914
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              5537
_shelx_hkl_checksum              54240