#------------------------------------------------------------------------------
#$Date: 2013-12-28 14:58:47 +0100 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100496
loop_
_publ_author_name
'Hansson, Christian'
'Carlson, Stefan'
'Giveen, Deborah'
'Johansson, Maria'
'Yong, Shen'
'Oskarsson, \%Ake'
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.815(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.6626(7)
_cell_length_b                   5.6223(4)
_cell_length_c                   9.5448(7)
_cell_measurement_temperature    295(2)
_cell_volume                     391.49(6)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   3.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.03
_reflns_number_total             158
_[local]_cod_data_source_file    ry5001.cif
_[local]_cod_data_source_block   tptcl2dms2_5.398GPa_publ
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C4 H12 Cl2 Pt1 S2'
_cod_original_cell_volume        391.48(5)
_cod_database_code               2100496
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_refln_index_h
_refln_index_k
_refln_index_l
1 0 -1
1 0 1
1 1 0
2 0 0
0 1 1
1 1 -1
1 1 1
0 0 2
2 1 0
2 1 -1
2 0 -2
3 0 -1
1 1 -2
0 1 2
2 1 1
2 1 -2
0 2 0
3 1 -1
1 1 2
1 2 0
3 1 0
0 2 1
1 2 -1
1 0 -3
3 0 1
2 0 2
3 1 -2
1 2 1
2 2 0
2 2 -1
1 1 -3
3 1 1
2 1 2
4 0 0
2 1 -3
4 0 -2
3 0 -3
1 2 -2
0 1 3
0 2 2
4 1 -1
1 0 3
2 2 1
2 2 -2
4 1 0
3 2 -1
4 1 -2
3 1 -3
1 2 2
3 1 2
5 0 -1
2 0 -4
1 2 -3
4 1 1
3 2 1
4 1 -3
2 2 2
2 2 -3
0 2 3
1 3 0
0 0 4
4 2 -1
0 3 1
2 1 3
1 3 -1
5 1 -1
2 1 -4
1 1 -4
5 1 -2
4 2 0
4 2 -2
3 2 -3
1 3 1
3 1 -4
0 1 4
2 3 0
2 3 -1
5 0 -3
5 1 0
1 2 3
4 0 2
4 0 -4
1 3 -2
0 3 2
3 0 3
5 1 -3
3 2 2
2 3 -2
5 0 1
4 1 2
4 2 1
2 3 1
4 1 -4
4 2 -3
1 1 4
3 3 -1
1 3 2
3 1 3
3 3 0
5 1 1
2 2 3
6 0 -2
5 2 -1
2 2 -4
1 2 -4
5 2 -2
3 3 -2
2 0 4
3 2 -4
0 2 4
5 2 0
6 1 -1
6 1 -2
6 0 0
1 0 -5
1 3 -3
3 3 1
3 0 -5
2 3 2
2 3 -3
5 1 -4
2 1 4
0 3 3
2 1 -5
5 2 -3
4 3 -1
6 1 0
1 1 -5
4 2 2
6 1 -3
3 1 -5
4 2 -4
1 2 4
4 3 0
4 3 -2
3 3 -3
3 2 3
5 2 1
1 3 3
5 1 2
0 1 5
4 1 3
0 4 0
4 1 -5
6 0 -4
1 4 0
3 3 2
0 4 1
6 2 -1
6 2 -2
1 0 5
1 4 -1
4 3 1
4 3 -3
6 1 1
5 0 -5
5 2 -4
1 4 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt 0.000 0.000 International_Tables_Vol_C
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_thermal_displace_type
_atom_site_occupancy
Pt PT1 0.1 0.2 0.3 0.025 Uiso 1.0
_journal_paper_doi 10.1107/S0108768106004629