##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_chemical_name_systematic
;
trans-Diiodidobis[(methylsulfanyl)benzene-κS]platinum(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H16 I2 Pt S2'
_chemical_formula_sum     'C14 H16 I2 Pt S2'
_chemical_formula_iupac     '[Pt I2 (C7 H8 I1)2]'
_chemical_formula_weight     697.28
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/c 1'
_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     9.5796(3)
_cell_length_b     9.5104(3)
_cell_length_c     9.7960(3)
_cell_angle_alpha     90
_cell_angle_beta     107.6450(10)
_cell_angle_gamma     90
_cell_volume     850.48(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9775
_cell_measurement_theta_min     3.06
_cell_measurement_theta_max     36.31
_cell_measurement_temperature     100.0
_exptl_crystal_description     prism
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.314
_exptl_crystal_size_mid     0.248
_exptl_crystal_size_min     0.197
_exptl_crystal_density_diffrn     2.723
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     632
_exptl_absorpt_coefficient_mu     12.110
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.2632
_exptl_absorpt_correction_T_max     0.4977
_diffrn_ambient_temperature     100.0
_diffrn_source     'microfocus sealed X-ray tube'
_diffrn_source_power     0.05
_diffrn_source_voltage     50.0
_diffrn_source_current     1.0
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'HELIOS mirror optics'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector     'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean     10.4167
_diffrn_reflns_number     27554
_diffrn_reflns_av_R_equivalents     0.0378
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_theta_min     2.231
_diffrn_reflns_theta_max     36.323
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     4125
_reflns_number_gt     4033
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0214
_refine_ls_R_factor_gt     0.0207
_refine_ls_wR_factor_gt     0.0521
_refine_ls_wR_factor_ref     0.0525
_refine_ls_goodness_of_fit_ref     1.170
_refine_ls_restrained_S_all     1.170
_refine_ls_number_reflns     4125
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0193P)²+1.6484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.263
_refine_diff_density_min     -1.795
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         '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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pt' 'Pt' -1.7033 8.3905
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2018)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2018)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pt Pt1 0.500000 0.500000 0.500000 0.01069(3) Uani d 1 . .
    I I1 0.67448(2) 0.70668(2) 0.48539(2) 0.01650(4) Uani d 1 . .
    S S1 0.66656(6) 0.45396(6) 0.72234(6) 0.01359(8) Uani d 1 . .
    C C3 0.7382(3) 0.1669(2) 0.7476(2) 0.0159(3) Uani d 1 . .
    H H3 0.668801 0.154647 0.798352 0.019 Uiso calc 1 . .
    C C7 0.8623(2) 0.3176(2) 0.6213(3) 0.0168(4) Uani d 1 . .
    H H7 0.876638 0.407868 0.586351 0.020 Uiso calc 1 . .
    C C2 0.7595(2) 0.2989(2) 0.6957(2) 0.0134(3) Uani d 1 . .
    C C1 0.5743(3) 0.3994(3) 0.8486(2) 0.0188(4) Uani d 1 . .
    H H1A 0.518020 0.478370 0.868893 0.028 Uiso calc 1 . .
    H H1B 0.646855 0.368646 0.937513 0.028 Uiso calc 1 . .
    H H1C 0.507882 0.321330 0.807968 0.028 Uiso calc 1 . .
    C C4 0.8199(3) 0.0527(3) 0.7244(3) 0.0200(4) Uani d 1 . .
    H H4 0.806058 -0.037609 0.759612 0.024 Uiso calc 1 . .
    C C5 0.9216(3) 0.0705(3) 0.6501(3) 0.0216(4) Uani d 1 . .
    H H5 0.976478 -0.007512 0.633993 0.026 Uiso calc 1 . .
    C C6 0.9426(3) 0.2037(3) 0.5991(3) 0.0209(4) Uani d 1 . .
    H H6 1.012472 0.216130 0.549005 0.025 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pt1 I1 . 2.61205(15) y
    Pt1 I1 3_666 2.61204(15) ?
    Pt1 S1 3_666 2.3183(5) ?
    Pt1 S1 . 2.3183(5) y
    S1 C2 . 1.782(2) y
    S1 C1 . 1.800(2) y
    C3 H3 . 0.9500 ?
    C3 C2 . 1.393(3) ?
    C3 C4 . 1.397(3) ?
    C7 H7 . 0.9500 ?
    C7 C2 . 1.403(3) ?
    C7 C6 . 1.383(3) ?
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C4 H4 . 0.9500 ?
    C4 C5 . 1.392(4) ?
    C5 H5 . 0.9500 ?
    C5 C6 . 1.398(4) ?
    C6 H6 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    I1 Pt1 I1 3_666 . 180.0 y
    S1 Pt1 I1 3_666 . 94.358(14) ?
    S1 Pt1 I1 . 3_666 94.359(14) y
    S1 Pt1 I1 . . 85.641(14) y
    S1 Pt1 I1 3_666 3_666 85.643(14) ?
    S1 Pt1 S1 . 3_666 180.0 ?
    C2 S1 Pt1 . . 104.52(7) ?
    C2 S1 C1 . . 103.46(11) y
    C1 S1 Pt1 . . 111.00(8) ?
    C2 C3 H3 . . 120.3 ?
    C2 C3 C4 . . 119.3(2) ?
    C4 C3 H3 . . 120.3 ?
    C2 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    C6 C7 C2 . . 119.6(2) ?
    C3 C2 S1 . . 123.88(17) ?
    C3 C2 C7 . . 120.5(2) ?
    C7 C2 S1 . . 115.60(17) ?
    S1 C1 H1A . . 109.5 ?
    S1 C1 H1B . . 109.5 ?
    S1 C1 H1C . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C3 C4 H4 . . 119.8 ?
    C5 C4 C3 . . 120.4(2) ?
    C5 C4 H4 . . 119.8 ?
    C4 C5 H5 . . 120.1 ?
    C4 C5 C6 . . 119.7(2) ?
    C6 C5 H5 . . 120.1 ?
    C7 C6 C5 . . 120.4(2) ?
    C7 C6 H6 . . 119.8 ?
    C5 C6 H6 . . 119.8 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Pt1 S1 C2 C3 . . . . -107.26(19) ?
    Pt1 S1 C2 C7 . . . . 74.82(17) ?
    C3 C4 C5 C6 . . . . 0.4(4) ?
    C2 C3 C4 C5 . . . . 0.0(4) ?
    C2 C7 C6 C5 . . . . 0.2(4) ?
    C1 S1 C2 C3 . . . . 9.0(2) ?
    C1 S1 C2 C7 . . . . -168.90(18) ?
    C4 C3 C2 S1 . . . . -178.09(18) ?
    C4 C3 C2 C7 . . . . -0.3(3) ?
    C4 C5 C6 C7 . . . . -0.5(4) ?
    C6 C7 C2 S1 . . . . 178.21(19) ?
    C6 C7 C2 C3 . . . . 0.2(3) ?
_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.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2023-04-05
_journal_date_accepted     2023-04-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue      5
_journal_page_first     516
_journal_page_last     520
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989023003717
_journal_coeditor_code     JY2030
_publ_contact_author_name
;
Carsten Strohmann
;
_publ_contact_author_address
;
TU Dortmund University, Institute for Inorganic Chemistry, Otto-Hahn-Strasse 6,
44227 Dortmund, Germany
;
_publ_contact_author_email     'carsten.strohmann@tu-dortmund.de'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Crystal structure and Hirshfeld analysis of
trans-diiodidobis[(methylsulfanyl)benzene-κS]platinum(II)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Schmidt, Annika' .
;
TU Dortmund University, Institute for Inorganic Chemistry, Otto-Hahn-Strasse 6,
44227 Dortmund, Germany
;
    'Jourdain, Isabelle' .
;
Institut UTINAM CNRS UMR 6213, Equipe "Matériaux et Surfaces Fonctionnels",
Université de Franche-Comté,
Faculté des Sciences et des Techniques La Bouloie \
- 16 Route de Gray, 25030 BESANÇON CEDEX, France
;
    'Knorr, Michael' .
;
Institut UTINAM CNRS UMR 6213, Equipe "Matériaux et Surfaces Fonctionnels",
Université de Franche-Comté,
Faculté des Sciences et des Techniques La Bouloie \
- 16 Route de Gray, 25030 BESANÇON CEDEX, France
;
    'Strohmann, Carsten' .
;
TU Dortmund University, Institute for Inorganic Chemistry, Otto-Hahn-Strasse 6,
44227 Dortmund, Germany
;
_publ_section_synopsis
;
The square-planar title complex represents a further example of a square-planar
PtII--dithioether complex. Its solid-state structure crystallizes in the
monoclinic space group P2₁/c. Additional Hirshfeld analyses
indicate a C---H...π interaction along the [010] axis to be the most important
packing factor.
;
