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_7718598
_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      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                 90.952(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4993(3)
_cell_length_b                   11.1792(7)
_cell_length_c                   28.4149(18)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5560
_cell_measurement_theta_min      3.0730
_cell_volume                     1429.03(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.960
_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    -66.00 -38.00   1.00    2.00    --  -41.19  38.00 150.00   28
  2  \w     -5.00  27.00   1.00    2.00    --  -41.19  38.00 150.00   32
  3  \w   -108.00 -17.00   1.00    2.00    --  -41.19 -38.00 -30.00   91
  4  \w     81.00 109.00   1.00    2.00    --   41.19 178.00  30.00   28
  5  \w    119.00 146.00   1.00   14.00    --  112.00  77.00 -90.00   27
  6  \w    103.00 162.00   1.00   14.00    --  112.00  77.00-180.00   59
  7  \w     67.00 105.00   1.00   14.00    --  112.00-126.00  30.00   38
  8  \w     39.00 109.00   1.00   14.00    --  112.00-126.00-150.00   70
  9  \w     63.00 129.00   1.00   14.00    --  112.00 -61.00 -30.00   66
 10  \w   -109.00 -42.00   1.00    2.00    --  -41.19 178.00 120.00   67
 11  \w     41.00  71.00   1.00   14.00    --  112.00-126.00 150.00   30
 12  \w     80.00 111.00   1.00   14.00    --  112.00-126.00 150.00   31
 13  \w     84.00 156.00   1.00   14.00    --  112.00  30.00 -90.00   72
 14  \w     31.00  56.00   1.00   14.00    --  112.00 -95.00  30.00   25
 15  \w     69.00  99.00   1.00   14.00    --  112.00-126.00 -30.00   30
 16  \w     26.00  53.00   1.00   14.00    --  112.00   0.00-120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2220866000
_diffrn_orient_matrix_UB_12      -0.0994584000
_diffrn_orient_matrix_UB_13      -0.0139813000
_diffrn_orient_matrix_UB_21      -0.2603192000
_diffrn_orient_matrix_UB_22      0.0835525000
_diffrn_orient_matrix_UB_23      0.0116284000
_diffrn_orient_matrix_UB_31      -0.0052126000
_diffrn_orient_matrix_UB_32      0.0463450000
_diffrn_orient_matrix_UB_33      -0.0510785000
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5489
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_min         3.111
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    46.507
_exptl_absorpt_correction_T_max  0.302
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.325
_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     170
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+12.8335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2238
_reflns_number_total             2621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00802f1.cif
_cod_data_source_block           17455_as43
_cod_depositor_comments
'Adding full bibliography for 7718597--7718600.cif.'
_cod_database_code               7718598
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 F8 I4 O2 Pt S4'
_reflns_odcompleteness_completeness 95.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Others
 Fixed Sof: Pt1(0.5)
 Fixed Uiso: H2A(0.052) H2B(0.052) H3A(0.081) H3B(0.081) H3C(0.081)
 Fixed X: Pt1(1) H2A(0.277564) H2B(0.578733) H3A(0.183373) H3B(0.519505)
 H3C(0.21546)
 Fixed Y: Pt1(0.5) H2A(0.779976) H2B(0.832783) H3A(0.990843) H3B(1.038114)
 H3C(0.984888)
 Fixed Z: Pt1(0.5) H2A(0.429639) H2B(0.395569) H3A(0.401793) H3B(0.430651)
 H3C(0.46456)
;
_shelx_res_checksum              53763
_shelx_hkl_checksum              28099
_olex2_date_sample_data_collection 2020-12-29
_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 2.083
_oxdiff_exptl_absorpt_empirical_full_min 0.412