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_7249908
_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         'C11 H20 Cl2 N4 O2 Pt2 S2'
_chemical_formula_sum            'C11 H20 Cl2 N4 O2 Pt2 S2'
_chemical_formula_weight         765.51
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.860(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.634(6)
_cell_length_b                   9.422(6)
_cell_length_c                   21.150(13)
_cell_measurement_reflns_used    9291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3492
_cell_measurement_theta_min      2.2318
_cell_measurement_wavelength     0.71073
_cell_volume                     1906(2)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2016)'
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL v2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT v2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;[mo_TCD259_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 45.00 mm
 theta=  11.054 deg phi= 360.000 deg omega= 282.013 deg chi=  23.000 deg, width=
   0.800, images= 450, first=   1, secs/image=  23.999, secs/degree=  30.000, 
wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, temperature=   
100.0]
[mo_TCD259_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 309.152 deg omega= 323.338 deg chi=  75.264 deg, 
width=   0.800, images=  85, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi= 306.000 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 143.344 deg omega= 267.187 deg chi=  55.303 deg, 
width=   0.800, images= 157, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi= 153.000 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 221.149 deg omega= 323.259 deg chi=  76.844 deg, 
width=   0.800, images=  85, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.054 deg phi=  51.001 deg omega=  13.533 deg chi= -54.740 deg, 
width=   0.800, images= 154, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi=  66.129 deg omega= 273.909 deg chi=  58.186 deg, 
width=   0.800, images= 148, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_09_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 45.00 mm
 theta=  11.054 deg phi=   0.000 deg omega=  12.442 deg chi= -57.063 deg, width=
   0.800, images= 450, first=   1, secs/image=  24.000, secs/degree=  30.000, 
wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, temperature=   
100.0]
[mo_TCD259_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi=  13.182 deg omega= 269.242 deg chi=  51.854 deg, 
width=   0.800, images= 155, first=   1, secs/image=  24.000, secs/degree=  
29.999, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 45.00 
mm theta=  11.605 deg phi= 195.680 deg omega= 269.550 deg chi=  50.992 deg, 
width=   0.800, images= 155, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00 
mm theta=  12.067 deg phi=  51.001 deg omega=  11.303 deg chi= -54.740 deg, 
width=   0.800, images= 166, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
[mo_TCD259_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 50.00 
mm theta=  13.011 deg phi= 304.041 deg omega= 267.670 deg chi=  50.620 deg, 
width=   0.800, images= 166, first=   1, secs/image=  24.000, secs/degree=  
30.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=  30.000, 
temperature=   100.0]
;
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type
'APEX2 Kappa Duo (Bruker AXS, Karlsruhe, Germany)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.173
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.055
_refine_diff_density_min         -3.185
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0102P)^2^+53.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             4745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra00310e2.cif
_cod_data_source_block           mo_TCD259_c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249908
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.2886
_diffrn_measurement_ambient_temperature_device_make
'Cobra (Oxford Cryosystems Ltd, Oxford, UK)'
_diffrn_measurement_bruker_total_exposure_time 59495.55045
_diffrn_reflns_bruker_av_norm_i  2701.016
_diffrn_reflns_bruker_number_gt  62318
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              9715
_shelx_hkl_checksum              12665