##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Chlorotris(dimethyl sulfide-\kS)platinum(II) hexafluorophosphate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H18 Cl Pt S3 1+, F6 P 1-'
_chemical_formula_sum     'C6 H18 Cl F6 P Pt S3'
_chemical_formula_iupac     '[Pt Cl (C2 H6 S)3] P F6'
_chemical_formula_weight     561.89
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.3027(17)
_cell_length_b     24.083(5)
_cell_length_c     8.5884(17)
_cell_angle_alpha     90.00
_cell_angle_beta     103.92(3)
_cell_angle_gamma     90.00
_cell_volume     1666.8(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6410
_cell_measurement_theta_min     1.69
_cell_measurement_theta_max     33.16
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'Pale yellow'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.239
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1064
_exptl_absorpt_coefficient_mu     9.089
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.223
_exptl_absorpt_correction_T_max     0.483
_exptl_special_details
;
Quantum-chemical geometry optimizations were performed on an Athlon(1900)
CPU-based computer, with the density-functional method at the B3LYP/LanL2DZ
level (Hay & Wadt, 1985a,b; Foresman & Frisch, 1996; Becke, 1993), as
implemented in Gaussian98 (Frisch et al., 1998).
Four starting structures of the [PtCl(dms)₃]⁺ complex ion were used in the
optimizations. The optimized structure starting from the crystal data resulted
in the potential global minimum with all dms molecules being
staggered with respect
to the coordination plane and with the two dms molecules in a cis configuration
with respect to the Cl atom having
their methyl groups pointing towards the Cl atom.
In the second calculation, the
starting structure was the potential global minimum structure but with one of
the dms ligands cis to the Cl atom rotated by 180°.
This model resulted in a local minimum with a geometry close to the starting
structure and an energy of 21.5 kJ mol⁻¹ above the global minimum. The third
calculation, with the starting structure as the global minimum but with the dms
molecule trans to the Cl atom
rotated by 90°, also optimized to the global minimum. The fourth
calculation, starting from the local minimum but with the dms molecule
trans to the Cl atom
rotated by 90°, also resulted in the global minimum. The local minimum found is
thus only obtained with a starting structure fairly close to the geometry
at this minimum.
Single-point calculations were performed for both compounds on the
[PtX(dms)₃]₂(PF₆)₂ packing units, with geometries based on those?
observed in the crystal structures.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17196
_diffrn_reflns_av_R_equivalents     0.0423
_diffrn_reflns_av_sigmaI/netI     0.0431
_diffrn_reflns_theta_min     1.69
_diffrn_reflns_theta_max     33.16
_diffrn_reflns_theta_full     29.0
_diffrn_measured_fraction_theta_max     0.865
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -36
_diffrn_reflns_limit_k_max     35
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
The intensity data were collected on a Siemens SMART CCD diffractometer using
exposure times of 20 s per frame. A total of 2300 frames were collected, with a
a frame width of 0.2°. Completeness of 99.5% was accomplished out to θ=30.4
and 29.8° for the chloride and bromide compounds, respectively. The first 50
frames were recollected at the end of the data collection to check for decay,
but no decay was observed in either of the data collections.
;
_reflns_number_total     5511
_reflns_number_gt     3939
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0552
_refine_ls_R_factor_gt     0.0323
_refine_ls_wR_factor_gt     0.0758
_refine_ls_wR_factor_ref     0.0807
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     5511
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.506
_refine_diff_density_min     -0.926
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.00133(17)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         '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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'SMART (Bruker, 1995)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 1998)'
_computing_data_reduction     'SAINT-Plus'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pt1 0.558267(19) 0.914056(6) 0.11679(2) 0.03813(7) Uani d . 1 . . Pt
    S3 0.69169(14) 0.99771(5) 0.19372(15) 0.0430(2) Uani d . 1 . . S
    S2 0.72451(15) 0.88834(5) -0.04893(17) 0.0527(3) Uani d . 1 . . S
    S1 0.41880(15) 0.83139(5) 0.06151(18) 0.0550(3) Uani d . 1 . . S
    Cl1 0.38758(17) 0.94566(6) 0.27469(18) 0.0682(4) Uani d . 1 . . Cl
    P1 1.02448(18) 0.83680(5) 0.51339(17) 0.0521(3) Uani d . 1 . . P
    C6 0.7634(7) 0.9930(3) 0.4161(6) 0.0611(14) Uani d . 1 . . C
    H6A 0.6689 0.9911 0.4621 0.092 Uiso calc R 1 . . H
    H6B 0.8284 1.0252 0.4564 0.092 Uiso calc R 1 . . H
    H6C 0.8298 0.9602 0.4446 0.092 Uiso calc R 1 . . H
    C5 0.8790(6) 1.0011(2) 0.1347(7) 0.0611(14) Uani d . 1 . . C
    H5A 0.8565 1.0038 0.0199 0.092 Uiso calc R 1 . . H
    H5B 0.9429 0.9683 0.1698 0.092 Uiso calc R 1 . . H
    H5C 0.9403 1.0332 0.1820 0.092 Uiso calc R 1 . . H
    C2 0.2079(6) 0.8433(3) 0.0249(8) 0.0708(16) Uani d . 1 . . C
    H2A 0.1703 0.8610 -0.0776 0.106 Uiso calc R 1 . . H
    H2B 0.1853 0.8669 0.1072 0.106 Uiso calc R 1 . . H
    H2C 0.1509 0.8086 0.0246 0.106 Uiso calc R 1 . . H
    C3 0.5990(8) 0.8822(3) -0.2561(7) 0.0754(18) Uani d . 1 . . C
    H3A 0.5563 0.9180 -0.2941 0.113 Uiso calc R 1 . . H
    H3B 0.5083 0.8572 -0.2588 0.113 Uiso calc R 1 . . H
    H3C 0.6667 0.8681 -0.3234 0.113 Uiso calc R 1 . . H
    C4 0.7855(7) 0.8168(2) -0.0121(8) 0.0701(16) Uani d . 1 . . C
    H4A 0.8550 0.8132 0.0943 0.105 Uiso calc R 1 . . H
    H4B 0.8455 0.8050 -0.0887 0.105 Uiso calc R 1 . . H
    H4C 0.6884 0.7941 -0.0221 0.105 Uiso calc R 1 . . H
    C1 0.4498(9) 0.7980(3) 0.2627(10) 0.105(3) Uani d . 1 . . C
    H1A 0.5646 0.7884 0.3020 0.158 Uiso calc R 1 . . H
    H1B 0.3832 0.7650 0.2537 0.158 Uiso calc R 1 . . H
    H1C 0.4174 0.8234 0.3358 0.158 Uiso calc R 1 . . H
    F6 0.9806(7) 0.8817(2) 0.6327(5) 0.1143(16) Uani d . 1 . . F
    F5 1.0214(7) 0.88218(18) 0.3762(5) 0.1120(15) Uani d . 1 . . F
    F4 1.0290(10) 0.79237(19) 0.6489(6) 0.156(3) Uani d . 1 . . F
    F3 1.0675(11) 0.7933(2) 0.3962(6) 0.179(3) Uani d . 1 . . F
    F2 0.8441(6) 0.8284(4) 0.4347(8) 0.188(3) Uani d . 1 . . F
    F1 1.2008(6) 0.8513(4) 0.5951(9) 0.176(3) Uani d . 1 . . F
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Pt1 0.03406(9) 0.03931(10) 0.04361(11) -0.00233(7) 0.01441(7) -0.00703(7)
    S3 0.0406(6) 0.0371(5) 0.0528(7) -0.0005(4) 0.0140(5) -0.0040(5)
    S2 0.0417(6) 0.0521(7) 0.0714(8) -0.0033(5) 0.0276(6) -0.0192(6)
    S1 0.0445(6) 0.0462(6) 0.0763(9) -0.0104(5) 0.0187(6) -0.0101(6)
    Cl1 0.0531(7) 0.0856(10) 0.0780(9) -0.0147(7) 0.0398(7) -0.0333(8)
    P1 0.0623(8) 0.0400(6) 0.0532(8) -0.0035(6) 0.0120(6) -0.0006(5)
    C6 0.058(3) 0.071(3) 0.052(3) -0.003(3) 0.008(3) -0.017(3)
    C5 0.047(3) 0.060(3) 0.083(4) -0.019(2) 0.028(3) -0.014(3)
    C2 0.041(3) 0.076(4) 0.089(4) -0.016(3) 0.001(3) -0.003(3)
    C3 0.081(4) 0.096(5) 0.051(3) 0.029(4) 0.020(3) -0.005(3)
    C4 0.051(3) 0.062(3) 0.094(5) 0.020(3) 0.013(3) -0.013(3)
    C1 0.065(4) 0.096(5) 0.139(7) -0.016(4) -0.006(4) 0.045(5)
    F6 0.161(4) 0.101(3) 0.090(3) 0.029(3) 0.048(3) -0.014(2)
    F5 0.170(4) 0.082(3) 0.089(3) -0.012(3) 0.042(3) 0.022(2)
    F4 0.308(8) 0.069(3) 0.090(3) -0.030(4) 0.043(4) 0.022(2)
    F3 0.332(9) 0.103(4) 0.110(4) 0.095(5) 0.071(5) -0.015(3)
    F2 0.081(3) 0.312(9) 0.152(5) -0.077(5) -0.009(3) -0.005(6)
    F1 0.062(3) 0.274(8) 0.178(6) -0.019(4) 0.003(3) 0.002(6)
_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 S2 . 2.2934(13) yes
    Pt1 S1 . 2.2945(12) yes
    Pt1 Cl1 . 2.3133(13) yes
    Pt1 S3 . 2.3175(12) yes
    S3 C5 . 1.750(5) yes
    S3 C6 . 1.862(5) yes
    S2 C4 . 1.802(6) yes
    S2 C3 . 1.839(6) yes
    S1 C2 . 1.727(5) yes
    S1 C1 . 1.867(8) yes
    P1 F2 . 1.501(5) no
    P1 F1 . 1.505(5) no
    P1 F3 . 1.553(5) no
    P1 F4 . 1.574(4) no
    P1 F6 . 1.591(4) no
    P1 F5 . 1.603(4) no
    C6 H6A . 0.9600 no
    C6 H6B . 0.9600 no
    C6 H6C . 0.9600 no
    C5 H5A . 0.9600 no
    C5 H5B . 0.9600 no
    C5 H5C . 0.9600 no
    C2 H2A . 0.9600 no
    C2 H2B . 0.9600 no
    C2 H2C . 0.9600 no
    C3 H3A . 0.9600 no
    C3 H3B . 0.9600 no
    C3 H3C . 0.9600 no
    C4 H4A . 0.9600 no
    C4 H4B . 0.9600 no
    C4 H4C . 0.9600 no
    C1 H1A . 0.9600 no
    C1 H1B . 0.9600 no
    C1 H1C . 0.9600 no
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
    S2 Pt1 S1 . . 89.22(5) yes
    S2 Pt1 Cl1 . . 176.12(5) yes
    S1 Pt1 Cl1 . . 93.26(5) yes
    S2 Pt1 S3 . . 95.39(4) yes
    S1 Pt1 S3 . . 174.93(5) yes
    Cl1 Pt1 S3 . . 82.25(5) yes
    C5 S3 C6 . . 102.3(3) yes
    C5 S3 Pt1 . . 110.82(18) yes
    C6 S3 Pt1 . . 104.6(2) yes
    C4 S2 C3 . . 99.4(3) yes
    C4 S2 Pt1 . . 109.5(2) yes
    C3 S2 Pt1 . . 109.66(19) yes
    C2 S1 C1 . . 98.5(3) yes
    C2 S1 Pt1 . . 109.4(2) yes
    C1 S1 Pt1 . . 103.4(2) yes
    F2 P1 F1 . . 174.1(5) no
    F2 P1 F3 . . 88.7(5) no
    F1 P1 F3 . . 96.2(5) no
    F2 P1 F4 . . 94.9(4) no
    F1 P1 F4 . . 88.0(4) no
    F3 P1 F4 . . 93.0(3) no
    F2 P1 F6 . . 91.4(4) no
    F1 P1 F6 . . 83.7(4) no
    F3 P1 F6 . . 179.6(3) no
    F4 P1 F6 . . 87.4(3) no
    F2 P1 F5 . . 85.6(4) no
    F1 P1 F5 . . 91.5(4) no
    F3 P1 F5 . . 87.1(3) no
    F4 P1 F5 . . 179.5(3) no
    F6 P1 F5 . . 92.5(2) no
    S3 C6 H6A . . 109.5 no
    S3 C6 H6B . . 109.5 no
    H6A C6 H6B . . 109.5 no
    S3 C6 H6C . . 109.5 no
    H6A C6 H6C . . 109.5 no
    H6B C6 H6C . . 109.5 no
    S3 C5 H5A . . 109.5 no
    S3 C5 H5B . . 109.5 no
    H5A C5 H5B . . 109.5 no
    S3 C5 H5C . . 109.5 no
    H5A C5 H5C . . 109.5 no
    H5B C5 H5C . . 109.5 no
    S1 C2 H2A . . 109.5 no
    S1 C2 H2B . . 109.5 no
    H2A C2 H2B . . 109.5 no
    S1 C2 H2C . . 109.5 no
    H2A C2 H2C . . 109.5 no
    H2B C2 H2C . . 109.5 no
    S2 C3 H3A . . 109.5 no
    S2 C3 H3B . . 109.5 no
    H3A C3 H3B . . 109.5 no
    S2 C3 H3C . . 109.5 no
    H3A C3 H3C . . 109.5 no
    H3B C3 H3C . . 109.5 no
    S2 C4 H4A . . 109.5 no
    S2 C4 H4B . . 109.5 no
    H4A C4 H4B . . 109.5 no
    S2 C4 H4C . . 109.5 no
    H4A C4 H4C . . 109.5 no
    H4B C4 H4C . . 109.5 no
    S1 C1 H1A . . 109.5 no
    S1 C1 H1B . . 109.5 no
    H1A C1 H1B . . 109.5 no
    S1 C1 H1C . . 109.5 no
    H1A C1 H1C . . 109.5 no
    H1B C1 H1C . . 109.5 no
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bromotris(dimethyl sulfide-\kS)platinum(II) hexafluorophosphate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H18 Br Pt S3 1+, F6 P 1-'
_chemical_formula_sum     'C6 H18 Br F6 P Pt S3'
_chemical_formula_iupac     '[Pt Br (C2 H6 S)3] P F6'
_chemical_formula_weight     606.35
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     P2~1~/c
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.5981(4)
_cell_length_b     23.9384(10)
_cell_length_c     8.3852(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.2350(10)
_cell_angle_gamma     90.00
_cell_volume     1672.89(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4313
_cell_measurement_theta_min     1.70
_cell_measurement_theta_max     31.72
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Needle'
_exptl_crystal_colour     'Yellow'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     2.408
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1136
_exptl_absorpt_coefficient_mu     11.285
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.336
_exptl_absorpt_correction_T_max     0.713
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'ω-scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16670
_diffrn_reflns_av_R_equivalents     0.0638
_diffrn_reflns_av_sigmaI/netI     0.0725
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     31.72
_diffrn_reflns_theta_full     29.0
_diffrn_measured_fraction_theta_max     0.910
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -35
_diffrn_reflns_limit_k_max     34
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     5170
_reflns_number_gt     3275
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0909
_refine_ls_R_factor_gt     0.0449
_refine_ls_wR_factor_gt     0.0866
_refine_ls_wR_factor_ref     0.0959
_refine_ls_goodness_of_fit_ref     1.011
_refine_ls_restrained_S_all     1.011
_refine_ls_number_reflns     5170
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.335
_refine_diff_density_min     -1.203
_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'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         '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'
    'Br' 'Br' -0.2901 2.4595
                         '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'
_computing_data_collection     'SMART (Bruker, 1995)'
_computing_cell_refinement     'SAINT+ (Bruker, 1998)'
_computing_data_reduction     'SAINT+ (Bruker, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Pt1 0.56526(3) 0.913537(10) 0.11245(3) 0.03655(9) Uani d . 1 . . Pt
    Br1 0.38430(10) 0.94367(4) 0.27656(11) 0.0725(3) Uani d . 1 . . Br
    S3 0.6949(2) 0.99758(7) 0.1930(2) 0.0423(4) Uani d . 1 . . S
    S2 0.7313(2) 0.89025(8) -0.0535(2) 0.0515(4) Uani d . 1 . . S
    S1 0.4309(2) 0.83005(8) 0.0503(2) 0.0546(5) Uani d . 1 . . S
    P1 1.0281(3) 0.83609(8) 0.5047(2) 0.0565(5) Uani d . 1 . . P
    C6 0.7704(9) 0.9913(3) 0.4143(8) 0.060(2) Uani d . 1 . . C
    H6A 0.6819 0.9886 0.4647 0.089 Uiso calc R 1 . . H
    H6B 0.8335 1.0236 0.4559 0.089 Uiso calc R 1 . . H
    H6C 0.8358 0.9584 0.4392 0.089 Uiso calc R 1 . . H
    C4 0.6060(10) 0.8843(4) -0.2587(9) 0.073(2) Uani d . 1 . . C
    H4A 0.5594 0.9201 -0.2943 0.110 Uiso calc R 1 . . H
    H4B 0.5222 0.8577 -0.2599 0.110 Uiso calc R 1 . . H
    H4C 0.6694 0.8721 -0.3317 0.110 Uiso calc R 1 . . H
    C5 0.8825(9) 1.0023(3) 0.1352(10) 0.060(2) Uani d . 1 . . C
    H5A 0.8622 1.0058 0.0178 0.090 Uiso calc R 1 . . H
    H5B 0.9446 0.9692 0.1703 0.090 Uiso calc R 1 . . H
    H5C 0.9407 1.0344 0.1865 0.090 Uiso calc R 1 . . H
    C3 0.7986(10) 0.8203(3) -0.0177(10) 0.069(2) Uani d . 1 . . C
    H3A 0.8699 0.8174 0.0899 0.104 Uiso calc R 1 . . H
    H3B 0.8542 0.8095 -0.0990 0.104 Uiso calc R 1 . . H
    H3C 0.7081 0.7961 -0.0244 0.104 Uiso calc R 1 . . H
    C2 0.2186(9) 0.8397(4) 0.0067(11) 0.076(3) Uani d . 1 . . C
    H2A 0.1823 0.8583 -0.0972 0.114 Uiso calc R 1 . . H
    H2B 0.1924 0.8619 0.0918 0.114 Uiso calc R 1 . . H
    H2C 0.1668 0.8040 0.0019 0.114 Uiso calc R 1 . . H
    C1 0.4639(12) 0.7951(4) 0.2463(13) 0.098(3) Uani d . 1 . . C
    H1A 0.5759 0.7866 0.2859 0.147 Uiso calc R 1 . . H
    H1B 0.4029 0.7611 0.2335 0.147 Uiso calc R 1 . . H
    H1C 0.4304 0.8189 0.3236 0.147 Uiso calc R 1 . . H
    F6 1.0204(8) 0.8826(2) 0.3711(7) 0.1048(19) Uani d . 1 . . F
    F5 0.9811(10) 0.8792(3) 0.6257(7) 0.129(3) Uani d . 1 . . F
    F4 1.0381(11) 0.7906(3) 0.6375(7) 0.159(4) Uani d . 1 . . F
    F3 1.0686(15) 0.7940(3) 0.3882(9) 0.213(6) Uani d . 1 . . F
    F2 0.8519(10) 0.8256(5) 0.4280(10) 0.202(5) Uani d . 1 . . F
    F1 1.2046(8) 0.8516(5) 0.5850(10) 0.184(4) Uani d . 1 . . F
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Pt1 0.03594(14) 0.03930(14) 0.03716(13) -0.00239(12) 0.01423(9) -0.00499(11)
    Br1 0.0615(5) 0.0970(7) 0.0710(5) -0.0152(5) 0.0393(4) -0.0289(5)
    S3 0.0453(10) 0.0375(9) 0.0463(9) 0.0011(7) 0.0154(7) -0.0031(7)
    S2 0.0461(10) 0.0539(10) 0.0626(11) -0.0048(9) 0.0287(8) -0.0179(9)
    S1 0.0517(11) 0.0450(10) 0.0686(12) -0.0099(8) 0.0176(9) -0.0083(9)
    P1 0.0761(15) 0.0419(10) 0.0502(11) -0.0023(10) 0.0127(10) -0.0006(8)
    C6 0.066(5) 0.068(5) 0.045(4) -0.003(4) 0.014(4) -0.015(4)
    C4 0.076(6) 0.098(7) 0.049(4) 0.022(5) 0.021(4) -0.007(5)
    C5 0.058(5) 0.062(5) 0.069(5) -0.022(4) 0.033(4) -0.011(4)
    C3 0.058(5) 0.071(6) 0.077(6) 0.021(4) 0.016(4) -0.018(5)
    C2 0.055(5) 0.079(6) 0.088(6) -0.022(5) 0.004(4) -0.008(5)
    C1 0.086(7) 0.081(7) 0.115(8) -0.012(6) 0.004(6) 0.039(6)
    F6 0.157(6) 0.074(4) 0.089(4) 0.001(4) 0.042(4) 0.027(3)
    F5 0.206(8) 0.102(5) 0.084(4) 0.049(5) 0.045(4) -0.008(4)
    F4 0.320(11) 0.068(4) 0.074(4) -0.032(5) 0.018(5) 0.020(3)
    F3 0.436(17) 0.109(6) 0.097(5) 0.123(8) 0.071(7) -0.009(4)
    F2 0.121(6) 0.320(13) 0.131(6) -0.120(8) -0.033(5) 0.041(7)
    F1 0.079(5) 0.319(13) 0.138(6) -0.032(6) -0.004(4) 0.026(7)
_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 S2 . 2.2937(17) yes
    Pt1 S1 . 2.3030(18) yes
    Pt1 S3 . 2.3186(17) yes
    Pt1 Br1 . 2.4265(8) yes
    S3 C5 . 1.798(7) yes
    S3 C6 . 1.815(7) yes
    S2 C3 . 1.773(8) yes
    S2 C4 . 1.797(8) yes
    S1 C2 . 1.787(8) yes
    S1 C1 . 1.804(10) yes
    P1 F3 . 1.503(7) no
    P1 F2 . 1.514(7) no
    P1 F4 . 1.544(6) no
    P1 F1 . 1.547(7) no
    P1 F5 . 1.567(6) no
    P1 F6 . 1.569(5) no
    C6 H6A . 0.9600 no
    C6 H6B . 0.9600 no
    C6 H6C . 0.9600 no
    C4 H4A . 0.9600 no
    C4 H4B . 0.9600 no
    C4 H4C . 0.9600 no
    C5 H5A . 0.9600 no
    C5 H5B . 0.9600 no
    C5 H5C . 0.9600 no
    C3 H3A . 0.9600 no
    C3 H3B . 0.9600 no
    C3 H3C . 0.9600 no
    C2 H2A . 0.9600 no
    C2 H2B . 0.9600 no
    C2 H2C . 0.9600 no
    C1 H1A . 0.9600 no
    C1 H1B . 0.9600 no
    C1 H1C . 0.9600 no
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
    S2 Pt1 S1 . . 90.24(7) yes
    S2 Pt1 S3 . . 93.50(6) yes
    S1 Pt1 S3 . . 175.83(7) yes
    S2 Pt1 Br1 . . 176.16(6) yes
    S1 Pt1 Br1 . . 91.74(6) yes
    S3 Pt1 Br1 . . 84.63(5) yes
    C5 S3 C6 . . 99.3(4) yes
    C5 S3 Pt1 . . 112.0(3) yes
    C6 S3 Pt1 . . 104.6(3) yes
    C3 S2 C4 . . 100.5(4) yes
    C3 S2 Pt1 . . 110.6(3) yes
    C4 S2 Pt1 . . 106.5(3) yes
    C2 S1 C1 . . 99.8(5) yes
    C2 S1 Pt1 . . 111.4(3) yes
    C1 S1 Pt1 . . 103.8(3) yes
    F3 P1 F2 . . 88.9(6) no
    F3 P1 F4 . . 90.9(4) no
    F2 P1 F4 . . 93.6(5) no
    F3 P1 F1 . . 94.8(7) no
    F2 P1 F1 . . 175.6(7) no
    F4 P1 F1 . . 88.8(5) no
    F3 P1 F5 . . 178.4(6) no
    F2 P1 F5 . . 89.7(6) no
    F4 P1 F5 . . 88.6(4) no
    F1 P1 F5 . . 86.7(5) no
    F3 P1 F6 . . 89.2(4) no
    F2 P1 F6 . . 87.3(4) no
    F4 P1 F6 . . 179.1(4) no
    F1 P1 F6 . . 90.3(5) no
    F5 P1 F6 . . 91.3(3) no
    S3 C6 H6A . . 109.5 no
    S3 C6 H6B . . 109.5 no
    H6A C6 H6B . . 109.5 no
    S3 C6 H6C . . 109.5 no
    H6A C6 H6C . . 109.5 no
    H6B C6 H6C . . 109.5 no
    S2 C4 H4A . . 109.5 no
    S2 C4 H4B . . 109.5 no
    H4A C4 H4B . . 109.5 no
    S2 C4 H4C . . 109.5 no
    H4A C4 H4C . . 109.5 no
    H4B C4 H4C . . 109.5 no
    S3 C5 H5A . . 109.5 no
    S3 C5 H5B . . 109.5 no
    H5A C5 H5B . . 109.5 no
    S3 C5 H5C . . 109.5 no
    H5A C5 H5C . . 109.5 no
    H5B C5 H5C . . 109.5 no
    S2 C3 H3A . . 109.5 no
    S2 C3 H3B . . 109.5 no
    H3A C3 H3B . . 109.5 no
    S2 C3 H3C . . 109.5 no
    H3A C3 H3C . . 109.5 no
    H3B C3 H3C . . 109.5 no
    S1 C2 H2A . . 109.5 no
    S1 C2 H2B . . 109.5 no
    H2A C2 H2B . . 109.5 no
    S1 C2 H2C . . 109.5 no
    H2A C2 H2C . . 109.5 no
    H2B C2 H2C . . 109.5 no
    S1 C1 H1A . . 109.5 no
    S1 C1 H1B . . 109.5 no
    H1A C1 H1B . . 109.5 no
    S1 C1 H1C . . 109.5 no
    H1A C1 H1C . . 109.5 no
    H1B C1 H1C . . 109.5 no
data_global
_journal_date_recd_electronic     2003-06-27
_journal_date_accepted     2003-09-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2003
_journal_volume     59
_journal_issue     11
_journal_page_first     m432
_journal_page_last     m434
_journal_paper_category     FM
_publ_contact_author_name     'Christian Hansson'
_publ_contact_author_address
;
 Inorganic Chemistry,
 Centre for Chemistry and Chemical Engineering,
 Lund University,
 P.O.Box 124,
 SE-221 00 Lund,
 Sweden
;
_publ_contact_author_email     'christian.hansson@inorg.lu.se'
_publ_contact_author_fax     '+46-46-2224439'
_publ_contact_author_phone     '+46-46-2228116'
_publ_section_title
;
Hexafluorophosphates of chlorotris(dimethyl sulfide)platinum(II)
and bromotris(dimethyl sulfide)platinum(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hansson, Christian' ?
;
Inorganic Chemistry
Centre for Chemistry and Chemical Engineering
Lund University
PO Box 124
SE-221 00 Lund
Sweden
;
    'Kukushkin, Vadim Yu.'
;
?
;
;
 Department of Chemistry,
 St Petersburg State University,
 198904 Stary Petorgraf,
 St Petersburg
 Russia
;
    'Lövqvist, Karin'
;
Current address: Solid State Analysis, AstraZeneca R&D Mölndal,
SE-431 83 Mölndal, Sweden
;
;
Inorganic Chemistry
Centre for Chemistry and Chemical Engineering
Lund University
PO Box 124
SE-221 00 Lund
Sweden
;
    'Yong, Shen'
;
On leave from Zhongshan University, Guangzhou, People's Republic of China
;
;
Inorganic Chemistry
Centre for Chemistry and Chemical Engineering
Lund University
PO Box 124
SE-221 00 Lund
Sweden
;
    'Oskarsson, Åke' ?
;
Inorganic Chemistry
Centre for Chemistry and Chemical Engineering
Lund University
PO Box 124
SE-221 00 Lund
Sweden
;
