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_7718599
_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_formula_moiety         'C6 H10 O2 Pt S4, 2(C6 F4 I2)'
_chemical_formula_sum            'C18 H10 F8 I4 O2 Pt S4'
_chemical_formula_weight         1241.19
_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   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                79.530(2)
_cell_angle_beta                 79.269(2)
_cell_angle_gamma                88.855(2)
_cell_formula_units_Z            1
_cell_length_a                   5.9888(2)
_cell_length_b                   8.4835(2)
_cell_length_c                   14.2189(2)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3470
_cell_measurement_theta_min      3.1940
_cell_volume                     697.88(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 0.986
_diffrn_measured_fraction_theta_max 0.984
_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   -113.00 -83.00   0.50    0.20    --  -38.95  -9.00   9.00   60
  2  \w    -14.00  28.00   0.50    0.20    --   38.95  -9.00   9.00   84
  3  \w     15.00  67.00   0.50    0.20    --   38.95   9.00-176.00  104
  4  \w     77.00 108.00   0.50    0.20    --   38.95   9.00-176.00   62
  5  \w     84.00 110.00   0.50    0.25    --  100.00  -9.00   9.00   52
  6  \w     82.00 107.00   0.50    0.25    --  100.00   9.00-176.00   50
  7  \w    -22.00   3.00   0.50    0.20    --  -38.95   9.00-176.00   50
  8  \w    -86.00 -60.00   0.50    0.20    --  -38.95 138.00-180.00   52
  9  \w    -59.00  24.00   0.50    0.20    --  -38.95  54.00 -30.00  166
 10  \w      3.00  28.00   0.50    0.20    --  -38.95  32.00-120.00   50
 11  \w    -73.00 -47.00   0.50    0.20    --  -38.95 138.00-120.00   52
 12  \w    -56.00 -31.00   0.50    0.20    --  -38.95 138.00-180.00   50
 13  \w    -65.00  10.00   0.50    0.20    --  -38.95  77.00 120.00  150
 14  \w    -52.00 -13.00   0.50    0.20    --  -38.95  32.00-120.00   78
 15  \w    -60.00 -34.00   0.50    0.20    --  -38.95  -9.00   9.00   52
 16  \w    -12.00  61.00   0.50    0.20    --   38.95 -65.00 120.00  146
 17  \w     36.00  61.00   0.50    0.20    --   38.95  43.00-120.00   50
 18  \w     -5.00  50.00   0.50    0.20    --   38.95 -54.00 -30.00  110
 19  \w     31.00  69.00   0.50    0.20    --   38.95-104.00 120.00   76
 20  \w     62.00 100.00   0.50    0.20    --   38.95  43.00-120.00   76
 21  \w    -24.00  18.00   0.50    0.20    --   38.95 -54.00  30.00   84
 22  \w     59.00 126.00   0.50    0.25    --  100.00 -86.00 150.00  134
 23  \w     31.00 102.00   0.50    0.25    --  100.00-111.00  60.00  142
 24  \w     31.00 101.00   0.50    0.25    --  100.00 -30.00-180.00  140
 25  \w     93.00 119.00   0.50    0.25    --  100.00 -22.00  90.00   52
 26  \w     30.00  76.00   0.50    0.25    --  100.00 -22.00  90.00   92
 27  \w    103.00 154.00   0.50    0.25    --  100.00 111.00-180.00  102
 28  \w     37.00 101.00   0.50    0.25    --  100.00-133.00  60.00  128
 29  \w     52.00 107.00   0.50    0.25    --  100.00-111.00  90.00  110
 30  \w     38.00  83.00   0.50    0.25    --  100.00 -61.00-120.00   90
 31  \w     97.00 122.00   0.50    0.25    --  100.00 -61.00-120.00   50
 32  \w     70.00 132.00   0.50    0.25    --  100.00  15.00  30.00  124
 33  \w     89.00 154.00   0.50    0.25    --  100.00  61.00-180.00  130
 34  \w     90.00 116.00   0.50    0.25    --  100.00 111.00-150.00   52
 35  \w     88.00 144.00   0.50    0.25    --  100.00  93.00-120.00  112
 36  \w     90.00 148.00   0.50    0.25    --  100.00  93.00-150.00  116
 37  \w     45.00 108.00   0.50    0.25    --  100.00-111.00 -30.00  126
 38  \w     31.00  85.00   0.50    0.25    --  100.00 -30.00 -90.00  108
 39  \w     34.00  69.00   0.50    0.25    --  100.00 -69.00-150.00   70
 40  \w     68.00 104.00   0.50    0.25    --  100.00-111.00 -60.00   72
 41  \w     32.00  58.00   0.50    0.25    --  100.00-111.00 -60.00   52
 42  \w     69.00 105.00   0.50    0.25    --  100.00 -93.00 120.00   72
 43  \w    115.00 148.00   0.50    0.25    --  100.00  61.00  90.00   66
 44  \w     36.00  74.00   0.50    0.25    --  100.00 -86.00 -30.00   76
 45  \w     83.00 108.00   0.50    0.25    --  100.00-111.00-120.00   50
 46  \w     85.00 117.00   0.50    0.25    --  100.00-133.00-180.00   64
 47  \w     42.00  83.00   0.50    0.25    --  100.00 -30.00   0.00   82
 48  \w     89.00 114.00   0.50    0.25    --  100.00 -30.00   0.00   50
 49  \w     40.00  67.00   0.50    0.25    --  100.00-133.00-180.00   54
 50  \w     41.00  74.00   0.50    0.25    --  100.00-111.00-120.00   66
 51  \w    101.00 127.00   0.50    0.25    --  100.00  30.00 120.00   52
 52  \w     85.00 157.00   0.50    0.25    --  100.00  37.00 -30.00  144
 53  \w     31.00  66.00   0.50    0.25    --  100.00 -93.00 120.00   70
 54  \w     44.00  87.00   0.50    0.25    --  100.00 -93.00  90.00   86
 55  \w     47.00 120.00   0.50    0.25    --  100.00 -53.00  90.00  146
;
_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      -0.2039379000
_diffrn_orient_matrix_UB_12      0.1134397000
_diffrn_orient_matrix_UB_13      -0.0014100000
_diffrn_orient_matrix_UB_21      0.1487734000
_diffrn_orient_matrix_UB_22      0.1372820000
_diffrn_orient_matrix_UB_23      0.0134999000
_diffrn_orient_matrix_UB_31      0.0696005000
_diffrn_orient_matrix_UB_32      0.0489262000
_diffrn_orient_matrix_UB_33      -0.1113093000
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5787
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.899
_diffrn_reflns_theta_min         3.217
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    47.615
_exptl_absorpt_correction_T_max  0.169
_exptl_absorpt_correction_T_min  0.018
_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    2.953
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.00149(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0674P)^2^+0.1156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2514
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00802f1.cif
_cod_data_source_block           17456_as44
_cod_depositor_comments
'Adding full bibliography for 7718597--7718600.cif.'
_cod_database_code               7718599
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt1 C12 H10 O2 S4 I4 F8'
_shelx_estimated_absorpt_t_max   0.087
_shelx_estimated_absorpt_t_min   0.057
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
1.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              32300
_shelx_hkl_checksum              55138
_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.697