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_7718600
_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, C12 F8 I2'
_chemical_formula_sum            'C18 H10 F8 I2 O2 Pt S4'
_chemical_formula_weight         987.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-06 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9538(2)
_cell_length_b                   14.6829(2)
_cell_length_c                   7.34950(10)
_cell_measurement_reflns_used    27488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.9050
_cell_volume                     2476.93(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (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                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_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    -39.00 -12.00   1.00   20.00    --  -18.37 -77.00  90.00   27
  2  \w    -91.00 -65.00   1.00   20.00    --  -18.37-178.00   0.00   26
  3  \w     16.00  68.00   1.00   20.00    --   19.46  57.00-180.00   52
  4  \w     -5.00  42.00   1.00   20.00    --   19.46  19.00 -60.00   47
  5  \w    -37.00  -2.00   1.00   20.00    --  -18.37 -77.00-180.00   35
  6  \w    -70.00 -41.00   1.00   20.00    --  -18.37-178.00 -30.00   29
  7  \w     45.00  80.00   1.00   20.00    --   19.46 178.00-120.00   35
  8  \w    -83.00 -42.00   1.00   20.00    --  -18.37-178.00-150.00   41
  9  \w    -19.00  10.00   1.00   20.00    --  -18.37  57.00  30.00   29
 10  \w     -6.00  32.00   1.00   20.00    --   19.46  77.00 -60.00   38
 11  \w      9.00  37.00   1.00   20.00    --   19.46 -38.00-180.00   28
 12  \w     -6.00  38.00   1.00   20.00    --   19.46  77.00  60.00   44
 13  \w      6.00  37.00   1.00   20.00    --   19.46  38.00-150.00   31
 14  \w     42.00  81.00   1.00   20.00    --   19.46  38.00-150.00   39
 15  \w      3.00  39.00   1.00   20.00    --   19.46  77.00   0.00   36
 16  \w    -45.00  23.00   1.00   20.00    --   19.46 -19.00  60.00   68
 17  \w    -35.00   3.00   1.00   20.00    --  -18.37 -77.00-120.00   38
 18  \w    -74.00 -47.00   1.00   20.00    --  -18.37 128.00  23.76   27
 19  \w    -49.00 -23.00   1.00   20.00    --   19.46 -38.00  60.00   26
 20  \w      2.00  88.00   1.00   20.00    --   19.46  38.00  30.00   86
 21  \w      1.00  89.00   1.00   20.00    --   19.46  38.00 120.00   88
 22  \w    -20.00  58.00   1.00   20.00    --   19.46 -99.00-150.00   78
 23  \w      2.00  74.00   1.00   20.00    --   19.46-127.00  21.32   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247636000
_diffrn_orient_matrix_UB_12      0.0215065000
_diffrn_orient_matrix_UB_13      -0.0390883000
_diffrn_orient_matrix_UB_21      0.0184825000
_diffrn_orient_matrix_UB_22      0.0292765000
_diffrn_orient_matrix_UB_23      -0.0502250000
_diffrn_orient_matrix_UB_31      0.0002710000
_diffrn_orient_matrix_UB_32      -0.0318446000
_diffrn_orient_matrix_UB_33      -0.0725548000
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            58038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.353
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+3.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6333
_reflns_number_total             7033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00802f1.cif
_cod_data_source_block           20064-17825_vit015_auto
_cod_depositor_comments
'Adding full bibliography for 7718597--7718600.cif.'
_cod_database_code               7718600
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt S4 O2 C18 F10'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5A(0.02) H5B(0.02) H2A(0.029) H2B(0.029) H6A(0.03) H6B(0.03)
 H6C(0.03) H3A(0.044) H3B(0.044) H3C(0.044)
 Fixed X: H5A(0.490002) H5B(0.524872) H2A(0.27259) H2B(0.300676) H6A(0.583219)
 H6B(0.621021) H6C(0.583196) H3A(0.172704) H3B(0.208343) H3C(0.202366)
 Fixed Y: H5A(0.601244) H5B(0.506002) H2A(0.735376) H2B(0.636721)
 H6A(0.556188) H6B(0.583622) H6C(0.67066) H3A(0.673298) H3B(0.690214)
 H3C(0.578142)
 Fixed Z: H5A(0.06747) H5B(0.170236) H2A(1.175205) H2B(1.28522) H6A(-0.084568)
 H6B(0.121791) H6C(-0.001509) H3A(1.207485) H3B(1.421933) H3C(1.32843)
;
_shelx_res_checksum              77292
_shelx_hkl_checksum              58604
_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 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.846