Engineering metal site behavior: electrophilic-nucleophilic dualism in square-planar platinum(II) through geometry-controlled switching.
Eliseeva, Anastasiya A.; Ivanov, Daniil M.; Rozhkov, Anton V.; Kukushkin, Vadim Yu; Bokach, Nadezhda A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9076–9087; doi:10.1039/d5dt00802f

data_7718597
_publ_section_title
;
 Engineering metal site behavior: electrophilic-nucleophilic dualism in
 square-planar platinum(II) through geometry-controlled switching.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9076
_journal_page_last               9087
_journal_paper_doi               10.1039/d5dt00802f
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 H10 O2 Pt S4'
_chemical_formula_sum            'C6 H10 O2 Pt S4'
_chemical_formula_weight         437.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-01 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.177(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3525(2)
_cell_length_b                   7.6217(2)
_cell_length_c                   10.4277(3)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2770
_cell_measurement_theta_min      4.2680
_cell_volume                     573.27(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -61.00 -35.00   0.50    0.20    --  -38.82 139.00-155.00   52
  2  \w    -63.00 -38.00   0.50    0.20    --  -38.82 130.00  30.00   50
  3  \w     39.00  64.00   0.50    0.20    --   38.82-130.00 -41.00   50
  4  \w     21.00  46.00   0.50    0.20    --   38.82-139.00 143.00   50
  5  \w     78.00 119.00   0.50    0.20    --  100.00-139.00 143.00   82
  6  \w     80.00 114.00   0.50    0.20    --  100.00-130.00 -41.00   68
  7  \w     85.00 146.00   0.50    0.20    --  100.00 130.00  30.00  122
  8  \w    102.00 141.00   0.50    0.20    --  100.00 139.00-155.00   78
  9  \w    -55.00 -16.00   0.50    0.20    --  -38.82 -65.00 -60.00   78
 10  \w   -101.00 -67.00   0.50    0.20    --  -38.82 -65.00 -60.00   68
 11  \w   -101.00 -76.00   0.50    0.20    --  -38.82 -54.00 -30.00   50
 12  \w    -60.00 -18.00   0.50    0.20    --  -38.82 -54.00 -30.00   84
 13  \w    -73.00   2.00   0.50    0.20    --  -38.82 104.00   0.00  150
 14  \w    -97.00 -71.00   0.50    0.20    --  -38.82 -43.00 -90.00   52
 15  \w     30.00  67.00   0.50    0.20    --   38.82  32.00 120.00   74
 16  \w     21.00  83.00   0.50    0.20    --   38.82-138.00 -60.00  124
 17  \w     58.00  97.00   0.50    0.20    --   38.82  43.00-180.00   78
 18  \w     22.00  48.00   0.50    0.20    --   38.82  43.00-180.00   52
 19  \w     28.00  55.00   0.50    0.20    --  100.00 -93.00 -30.00   54
 20  \w     91.00 139.00   0.50    0.20    --  100.00 111.00-180.00   96
 21  \w     43.00  68.00   0.50    0.20    --  100.00-111.00  90.00   50
 22  \w    119.00 145.00   0.50    0.20    --  100.00  15.00 120.00   52
 23  \w     90.00 157.00   0.50    0.20    --  100.00 111.00  60.00  134
 24  \w     87.00 144.00   0.50    0.20    --  100.00  30.00-150.00  114
 25  \w     71.00 107.00   0.50    0.20    --  100.00  15.00 120.00   72
 26  \w     76.00 101.00   0.50    0.20    --  100.00 -53.00  60.00   50
 27  \w    129.00 155.00   0.50    0.20    --  100.00  30.00-180.00   52
 28  \w     99.00 124.00   0.50    0.20    --  100.00 -86.00 120.00   50
 29  \w     38.00  70.00   0.50    0.20    --  100.00 -53.00  60.00   64
 30  \w     26.00 105.00   0.50    0.20    --  100.00 -93.00-120.00  158
 31  \w     88.00 120.00   0.50    0.20    --  100.00  30.00-180.00   64
 32  \w     33.00  59.00   0.50    0.20    --  100.00-111.00   0.00   52
 33  \w     81.00 108.00   0.50    0.20    --  100.00-111.00   0.00   54
 34  \w     28.00 104.00   0.50    0.20    --  100.00 -93.00   0.00  152
 35  \w     54.00  79.00   0.50    0.20    --  100.00 -86.00 120.00   50
 36  \w     70.00 117.00   0.50    0.20    --  100.00 -45.00  90.00   94
 37  \w     40.00  65.00   0.50    0.20    --  100.00 -45.00  90.00   50
 38  \w    -35.00 -10.00   0.50    0.20    --  -38.82 130.00  30.00   50
 39  \w    -54.00 -28.00   0.50    0.20    --  -38.82 -43.00   0.00   52
 40  \w   -104.00 -79.00   0.50    0.20    --  -38.82 -43.00   0.00   50
 41  \w    -55.00 -29.00   0.50    0.20    --  -38.82  43.00  30.00   52
 42  \w      0.00  26.00   0.50    0.20    --  -38.82  43.00  30.00   52
 43  \w     42.00  76.00   0.50    0.20    --   38.82-138.00-180.00   68
 44  \w     19.00  61.00   0.50    0.20    --   38.82  21.00 -90.00   84
 45  \w     66.00 107.00   0.50    0.20    --   38.82  21.00 -90.00   82
 46  \w     57.00  82.00   0.50    0.20    --   38.82  54.00-120.00   50
 47  \w     86.00 117.00   0.50    0.20    --  100.00  37.00 -30.00   62
 48  \w    101.00 130.00   0.50    0.20    --  100.00 -86.00-150.00   58
 49  \w     82.00 109.00   0.50    0.20    --  100.00 -69.00-150.00   54
 50  \w     90.00 116.00   0.50    0.20    --  100.00-133.00 -60.00   52
 51  \w     86.00 112.00   0.50    0.20    --  100.00  93.00  90.00   52
 52  \w     76.00 106.00   0.50    0.20    --  100.00  69.00 150.00   60
 53  \w     70.00 103.00   0.50    0.20    --  100.00 -45.00 -90.00   66
 54  \w     36.00  73.00   0.50    0.20    --  100.00 -69.00-150.00   74
 55  \w     65.00 104.00   0.50    0.20    --  100.00 -37.00   0.00   78
 56  \w     69.00  96.00   0.50    0.20    --  100.00-133.00-120.00   54
 57  \w    100.00 157.00   0.50    0.20    --  100.00  77.00  30.00  114
 58  \w     44.00  90.00   0.50    0.20    --  100.00-133.00-150.00   92
 59  \w     82.00 108.00   0.50    0.20    --  100.00 -86.00  30.00   52
 60  \w     39.00  65.00   0.50    0.20    --  100.00 -86.00-150.00   52
 61  \w     40.00  87.00   0.50    0.20    --  100.00 -30.00-120.00   94
 62  \w     89.00 114.00   0.50    0.20    --  100.00 -30.00 -60.00   50
 63  \w     33.00  70.00   0.50    0.20    --  100.00 -86.00  30.00   74
 64  \w    101.00 154.00   0.50    0.20    --  100.00  30.00   0.00  106
 65  \w     41.00  66.00   0.50    0.20    --  100.00-133.00-120.00   50
 66  \w     58.00 106.00   0.50    0.20    --  100.00-111.00 150.00   96
 67  \w     94.00 155.00   0.50    0.20    --  100.00  77.00 -90.00  122
 68  \w    106.00 152.00   0.50    0.20    --  100.00  22.00  30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192681000
_diffrn_orient_matrix_UB_12      0.2008474000
_diffrn_orient_matrix_UB_13      -0.0070790000
_diffrn_orient_matrix_UB_21      0.2019331000
_diffrn_orient_matrix_UB_22      -0.0214424000
_diffrn_orient_matrix_UB_23      -0.0180944000
_diffrn_orient_matrix_UB_31      -0.0671121000
_diffrn_orient_matrix_UB_32      -0.0070607000
_diffrn_orient_matrix_UB_33      -0.1492822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.903
_diffrn_reflns_theta_min         4.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.457
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.107
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2112
_reflns_number_total             2148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00802f1.cif
_cod_data_source_block           17822_as-60
_cod_depositor_comments
'Adding full bibliography for 7718597--7718600.cif.'
_cod_database_code               7718597
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C6 H10 O2 Pt S4'
_shelx_estimated_absorpt_t_max   0.385
_shelx_estimated_absorpt_t_min   0.088
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5706
 0.4294
2. Uiso/Uaniso restraints and constraints
C1 \\sim O1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              32614
_shelx_hkl_checksum              5328
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.747