#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:34:30 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718598
loop_
_publ_author_name
'Eliseeva, Anastasiya A.'
'Ivanov, Daniil M.'
'Rozhkov, Anton V.'
'Kukushkin, Vadim Yu'
'Bokach, Nadezhda A.'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -38.00   1.00    2.00    --  -41.19  38.00 150.00   28
  2  ω     -5.00  27.00   1.00    2.00    --  -41.19  38.00 150.00   32
  3  ω   -108.00 -17.00   1.00    2.00    --  -41.19 -38.00 -30.00   91
  4  ω     81.00 109.00   1.00    2.00    --   41.19 178.00  30.00   28
  5  ω    119.00 146.00   1.00   14.00    --  112.00  77.00 -90.00   27
  6  ω    103.00 162.00   1.00   14.00    --  112.00  77.00-180.00   59
  7  ω     67.00 105.00   1.00   14.00    --  112.00-126.00  30.00   38
  8  ω     39.00 109.00   1.00   14.00    --  112.00-126.00-150.00   70
  9  ω     63.00 129.00   1.00   14.00    --  112.00 -61.00 -30.00   66
 10  ω   -109.00 -42.00   1.00    2.00    --  -41.19 178.00 120.00   67
 11  ω     41.00  71.00   1.00   14.00    --  112.00-126.00 150.00   30
 12  ω     80.00 111.00   1.00   14.00    --  112.00-126.00 150.00   31
 13  ω     84.00 156.00   1.00   14.00    --  112.00  30.00 -90.00   72
 14  ω     31.00  56.00   1.00   14.00    --  112.00 -95.00  30.00   25
 15  ω     69.00  99.00   1.00   14.00    --  112.00-126.00 -30.00   30
 16  ω     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       'ω 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/[σ²(Fo²)+(0.0896P)²+12.8335P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.000000 0.500000 0.500000 0.0296(2) Uani 1 2 d S . P . .
I1S I -0.02942(19) 0.64762(7) 0.33876(3) 0.0329(3) Uani 1 1 d . . . . .
I2S I 0.57524(19) 0.80800(8) 0.12323(2) 0.0333(3) Uani 1 1 d . . . . .
S1 S 0.6818(8) 0.5934(3) 0.44655(11) 0.0371(7) Uani 1 1 d . . . . .
S2 S 0.9936(9) 0.6992(3) 0.52380(11) 0.0378(7) Uani 1 1 d . . . . .
F4S F 0.4146(18) 0.8579(6) 0.3093(2) 0.0310(15) Uani 1 1 d . . . . .
F3S F 0.6437(19) 0.9195(7) 0.2267(3) 0.0352(16) Uani 1 1 d . . . . .
F1S F -0.1191(18) 0.5455(7) 0.2348(3) 0.0363(17) Uani 1 1 d . . . . .
F2S F 0.1357(19) 0.5982(7) 0.1529(3) 0.0360(16) Uani 1 1 d . . . . .
O1 O 0.658(3) 0.8303(9) 0.4686(3) 0.045(3) Uani 1 1 d . . . . .
C4S C 0.388(3) 0.7620(12) 0.1870(4) 0.034(3) Uani 1 1 d . . . . .
C6S C 0.339(3) 0.7950(11) 0.2711(4) 0.027(2) Uani 1 1 d . . . . .
C5S C 0.462(3) 0.8261(11) 0.2279(4) 0.027(2) Uani 1 1 d . . . . .
C1S C 0.143(3) 0.6986(12) 0.2747(4) 0.033(3) Uani 1 1 d . . . . .
C3S C 0.199(3) 0.6664(11) 0.1909(5) 0.031(3) Uani 1 1 d . . . . .
C2S C 0.071(3) 0.6371(11) 0.2330(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.459(4) 0.8452(15) 0.4284(5) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.277564 0.779976 0.429639 0.052 Uiso 1 1 calc R U . . .
H2B H 0.578733 0.832783 0.395569 0.052 Uiso 1 1 calc R U . . .
C1 C 0.754(4) 0.7210(14) 0.4764(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.335(5) 0.9742(15) 0.4316(6) 0.054(4) Uani 1 1 d . . . . .
H3A H 0.183373 0.990843 0.401793 0.081 Uiso 1 1 calc R U . . .
H3B H 0.519505 1.038114 0.430651 0.081 Uiso 1 1 calc R U . . .
H3C H 0.215460 0.984888 0.464560 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 17 0.0426
1 6 -5 0.0309
-2 3 5 0.0510
1 -4 -14 0.0441
0 -7 7 0.0348
1 1 -18 0.0435
2 -2 13 0.0597
-1 -4 -12 0.0338
-2 -4 7 0.0441
-1 6 -5 0.0332
2 2 -10 0.0646
1 6 11 0.0358
2 0 -14 0.0603
-1 -6 4 0.0374
1 -6 5 0.0577
-1 7 -1 0.0228
0 -6 -11 0.0275
-2 5 -4 0.0293
0 7 1 0.0187
0 7 6 0.0180
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 . 3_766 ?
S1 Pt1 S2 75.46(12) 3_766 3_766 ?
S1 Pt1 S2 104.54(12) . 3_766 ?
S1 Pt1 S2 75.46(12) . . ?
S1 Pt1 S2 104.54(12) 3_766 . ?
S2 Pt1 S2 180.0 . 3_766 ?
C1 S1 Pt1 86.5(5) . . ?
C1 S2 Pt1 85.4(6) . . ?
C1 O1 C2 116.1(12) . . ?
C5S C4S I2S 120.2(10) . . ?
C3S C4S I2S 121.8(9) . . ?
C3S C4S C5S 118.0(12) . . ?
F4S C6S C5S 119.1(11) . . ?
F4S C6S C1S 120.0(12) . . ?
C1S C6S C5S 120.9(11) . . ?
F3S C5S C4S 121.3(11) . . ?
F3S C5S C6S 118.1(10) . . ?
C6S C5S C4S 120.7(12) . . ?
C6S C1S I1S 121.5(9) . . ?
C6S C1S C2S 117.0(12) . . ?
C2S C1S I1S 121.6(11) . . ?
F2S C3S C4S 119.9(12) . . ?
F2S C3S C2S 118.4(11) . . ?
C4S C3S C2S 121.7(11) . . ?
F1S C2S C1S 118.8(12) . . ?
F1S C2S C3S 119.5(10) . . ?
C3S C2S C1S 121.6(12) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C3 106.2(13) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
S1 C1 S2 112.7(9) . . ?
O1 C1 S1 129.7(10) . . ?
O1 C1 S2 117.7(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.318(3) . ?
Pt1 S1 2.318(3) 3_766 ?
Pt1 S2 2.328(3) . ?
Pt1 S2 2.328(3) 3_766 ?
I1S C1S 2.070(13) . ?
I2S C4S 2.075(14) . ?
S1 C1 1.690(16) . ?
S2 C1 1.726(13) . ?
F4S C6S 1.332(13) . ?
F3S C5S 1.327(15) . ?
F1S C2S 1.337(15) . ?
F2S C3S 1.348(14) . ?
O1 C2 1.448(18) . ?
O1 C1 1.314(19) . ?
C4S C5S 1.402(18) . ?
C4S C3S 1.37(2) . ?
C6S C5S 1.399(18) . ?
C6S C1S 1.40(2) . ?
C1S C2S 1.404(17) . ?
C3S C2S 1.37(2) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.55(2) . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S2 -0.9(8) . . . . ?
Pt1 S1 C1 O1 178.7(16) . . . . ?
Pt1 S2 C1 S1 0.9(8) . . . . ?
Pt1 S2 C1 O1 -178.8(13) . . . . ?
I1S C1S C2S F1S 1.9(17) . . . . ?
I1S C1S C2S C3S -176.1(10) . . . . ?
I2S C4S C5S F3S 2.4(17) . . . . ?
I2S C4S C5S C6S -179.2(9) . . . . ?
I2S C4S C3S F2S 1.3(17) . . . . ?
I2S C4S C3S C2S -179.0(10) . . . . ?
F4S C6S C5S F3S -1.5(17) . . . . ?
F4S C6S C5S C4S -180.0(11) . . . . ?
F4S C6S C1S I1S -1.5(16) . . . . ?
F4S C6S C1S C2S 179.4(11) . . . . ?
F2S C3S C2S F1S -2.6(18) . . . . ?
F2S C3S C2S C1S 175.4(11) . . . . ?
C4S C3S C2S F1S 177.7(12) . . . . ?
C4S C3S C2S C1S -4(2) . . . . ?
C6S C1S C2S F1S -179.1(11) . . . . ?
C6S C1S C2S C3S 2.9(19) . . . . ?
C5S C4S C3S F2S -176.1(12) . . . . ?
C5S C4S C3S C2S 3.6(19) . . . . ?
C5S C6S C1S I1S 177.9(9) . . . . ?
C5S C6S C1S C2S -1.2(18) . . . . ?
C1S C6S C5S F3S 179.1(11) . . . . ?
C1S C6S C5S C4S 0.6(19) . . . . ?
C3S C4S C5S F3S 179.9(12) . . . . ?
C3S C4S C5S C6S -1.8(19) . . . . ?
C2 O1 C1 S1 0(2) . . . . ?
C2 O1 C1 S2 179.7(11) . . . . ?
C1 O1 C2 C3 170.5(15) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0300 -2.0129 17.0014 -0.0308 0.0373 -0.9615
1.0342 5.9843 -4.9845 -0.7552 0.1728 0.5266
-1.9956 3.0273 4.9543 0.0728 0.8300 -0.1024
1.0010 -4.0029 -13.9744 0.3712 -0.7575 0.5231
-0.0398 -7.0020 7.0067 0.6073 -0.4932 -0.6822
1.0281 0.9977 -17.9791 -0.0762 -0.3934 0.9592
1.9777 -2.0426 13.0441 -0.4184 -0.5338 -0.7712
-1.0042 -3.9715 -12.0170 0.7860 -0.2101 0.4350
-2.0292 -3.9706 6.9611 0.7482 0.2774 -0.5290
-0.9685 6.0174 -5.0270 -0.3131 0.6964 0.5407
2.0240 1.9741 -9.9591 -0.5066 -0.4778 0.5896
1.0144 5.9712 11.0150 -0.9732 0.3629 -0.2912
2.0201 -0.0215 -13.9570 -0.2514 -0.6900 0.7014
-1.0330 -5.9835 3.9845 0.7688 -0.1847 -0.4754
0.9685 -6.0174 5.0270 0.3131 -0.6964 -0.5407
-0.9847 7.0026 -0.9558 -0.4644 0.8303 0.3785
-0.0130 -5.9877 -10.9938 0.7521 -0.6247 0.2841
-1.9882 5.0199 -3.9920 -0.0019 0.8906 0.4469
0.0222 6.9998 1.0086 -0.7152 0.5908 0.2728
0.0192 6.9946 6.0027 -0.7839 0.6492 0.0175
