#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/55/2105527.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_2105527
loop_
_publ_author_name
'Schefer, J.'
'Schwarzenbach, D.'
'Fischer, P.'
'Koetzle, Th.'
'Larsen, F. K.'
'Haussühl, S.'
'Rüdlinger, M.'
'McIntyre, G.'
'Birkedal, H.'
'Bürgi, H.-B.'
_publ_section_title
;
 Neutron and X-ray Diffraction Study of the Thermal Motion in K₂PtCl₆
 as a Function of Temperature
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              121
_journal_page_last               128
_journal_paper_doi               10.1107/S0108768197011956
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'K2 Pt Cl6'
_chemical_formula_sum            'Cl6 K2 Pt'
_chemical_formula_weight         486.004
_chemical_name_systematic        'Potassium hexachloroplatinate(IV)'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.6862(3)
_cell_length_b                   9.6862(3)
_cell_length_c                   9.6862(3)
_cell_measurement_temperature    120
_cell_volume                     908.78(5)
_diffrn_ambient_temperature      120
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_number            5109
_diffrn_reflns_theta_max         60.0
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         403
_refine_ls_R_factor_all          0.011
_refine_ls_R_factor_obs          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=(σ²(Fo²)+(0.05(Fo²)²)⁻¹
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.015
_refine_ls_wR_factor_obs         0.015
_cod_data_source_file            ab0382.cif
_cod_data_source_block           TOSS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=(\s^2^(Fo^2^)+(0.05(Fo^2^)^2^)^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=(\s^2^(Fo^2^)+(0.05(Fo^2^)^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        908.78(8)
_cod_original_formula_sum        'K2 Pt Cl6'
_cod_database_code               2105527
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x,-y,-z
-x,-y,+z
-x,+y,-z
-y,+x,+z
+y,+x,-z
+y,-x,+z
-y,-x,-z
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-y,-z,+x
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-y,+z,-x
-z,+y,+x
-z,-y,-x
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-z,-x,+y
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-x,-z,-y
-x,+z,+y
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-x,-y,-z
-x,+y,+z
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-y,-x,+z
-y,+x,-z
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-y,+z,+x
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-z,+y,-x
-z,-y,+x
-z,-x,-y
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+z,+x,-y
-z,+x,+y
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-x,+z,-y
-x,-z,+y
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1/2+x,+y,1/2+z
1/2+x,1/2+y,+z
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1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+x,1/2+z
1/2-y,+x,1/2+z
1/2-y,1/2+x,+z
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1/2+y,+x,1/2-z
1/2+y,1/2+x,-z
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1/2+y,1/2-x,+z
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
+y,1/2+z,1/2+x
1/2+y,+z,1/2+x
1/2+y,1/2+z,+x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,+x
+y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,+z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+y,1/2+x
1/2-z,+y,1/2+x
1/2-z,1/2+y,+x
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
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1/2+z,-y,1/2+x
1/2+z,1/2-y,+x
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1/2+z,+y,1/2-x
1/2+z,1/2+y,-x
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1/2+z,+x,1/2+y
1/2+z,1/2+x,+y
-z,1/2+x,1/2-y
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-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,+y
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1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/2+z,1/2+y
1/2-x,+z,1/2+y
1/2-x,1/2+z,+y
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1/2-x,1/2-y,-z
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1/2-x,+y,1/2+z
1/2-x,1/2+y,+z
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1/2+x,+y,1/2-z
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1/2+x,1/2-y,+z
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1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
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1/2-y,-x,1/2+z
1/2-y,1/2-x,+z
-y,1/2+x,1/2-z
1/2-y,+x,1/2-z
1/2-y,1/2+x,-z
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1/2+y,+x,1/2+z
1/2+y,1/2+x,+z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
+y,1/2+z,1/2-x
1/2+y,+z,1/2-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2-y,+z,1/2+x
1/2-y,1/2+z,+x
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1/2+y,-z,1/2+x
1/2+y,1/2-z,+x
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1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2+z,+y,1/2+x
1/2+z,1/2+y,+x
-z,1/2+y,1/2-x
1/2-z,+y,1/2-x
1/2-z,1/2+y,-x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
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1/2+z,-x,1/2+y
1/2+z,1/2-x,+y
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1/2+z,+x,1/2-y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
1/2-z,+x,1/2+y
1/2-z,1/2+x,+y
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1/2+x,+z,1/2+y
1/2+x,1/2+z,+y
+x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
-x,1/2+z,1/2-y
1/2-x,+z,1/2-y
1/2-x,1/2+z,-y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,+y
loop_
_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
K .25000 .25000 .25000 .01778(11) Uani
Pt .00000 .00000 .00000 .00662(3) Uani
Cl .23902(4) .00000 .00000 .01680(12) Uani
loop_
_atom_type_symbol
_atom_type_scat_source
K 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Pt 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Cl 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl 49 49 2.3152(4) yes
