#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/55/2105525.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_2105525
loop_
_publ_author_name
'Schefer, J.'
'Schwarzenbach, D.'
'Fischer, P.'
'Koetzle, Th.'
'Larsen, F. K.'
'Hauss\"uhl, S.'
'R\"udlinger, M.'
'McIntyre, G.'
'Birkedal, H.'
'B\"urgi, H.-B.'
_publ_section_title
;
 Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~
 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                   9.673(2)
_cell_length_b                   9.673(2)
_cell_length_c                   9.673(2)
_cell_measurement_temperature    100
_cell_volume                     905.1(3)
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'graphite (0 0 2)'
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10941
_diffrn_reflns_theta_max         60.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.76
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   'analytical integration'
_exptl_crystal_density_diffrn    3.567
_exptl_crystal_description       'nearly perfect octahedral shape {111}'
_exptl_crystal_F_000             872.0
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.097(2)
_exptl_crystal_size_min          0.097
_refine_ls_extinction_coef       'g = 0.080(3), ymin = 0.95'
_refine_ls_extinction_method     'Type I, Lorentzian'
_refine_ls_goodness_of_fit_all   1.828
_refine_ls_goodness_of_fit_obs   1.828
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         758
_refine_ls_R_factor_all          0.016
_refine_ls_R_factor_obs          0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=(\s^2^(Fo^2^)+(0.05(Fo^2^)^2^)^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.020
_refine_ls_wR_factor_obs         0.020
_reflns_number_observed          758
_reflns_number_total             758
_reflns_observed_criterion       refl_observed_if_F_square_>_10__sigma(F_square)
_cod_data_source_file            ab0382.cif
_cod_data_source_block           RSS2
_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        905.1(6)
_cod_original_formula_sum        'K2 Pt Cl6'
_cod_database_code               2105525
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
+y,+z,+x
-y,-z,+x
+y,-z,-x
-y,+z,-x
-z,+y,+x
-z,-y,-x
+z,-y,+x
+z,+y,-x
+z,+x,+y
-z,+x,-y
-z,-x,+y
+z,-x,-y
-x,-z,-y
-x,+z,+y
+x,-z,+y
+x,+z,-y
-x,-y,-z
-x,+y,+z
+x,+y,-z
+x,-y,+z
+y,-x,-z
-y,-x,+z
-y,+x,-z
+y,+x,+z
-y,-z,-x
+y,+z,-x
-y,+z,+x
+y,-z,+x
+z,-y,-x
+z,+y,+x
-z,+y,-x
-z,-y,+x
-z,-x,-y
+z,-x,+y
+z,+x,-y
-z,+x,+y
+x,+z,+y
+x,-z,-y
-x,+z,-y
-x,-z,+y
+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
-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
+y,1/2+x,1/2-z
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
-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
+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
-z,1/2+x,1/2-y
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
+z,1/2-x,1/2-y
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
+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-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
+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
-y,1/2-x,1/2+z
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
+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
-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
+z,1/2-x,1/2+y
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
-z,1/2+x,1/2+y
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
-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_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
K .01286(2) .01286(2) .01286(2) .00000 .00000 .00000
Pt .004601(4) .004601(4) .004601(4) .00000 .00000 .00000
Cl .00581(2) .01570(2) .01570(2) .00000 .00000 .00000
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 .01286(2) Uani
Pt .00000 .00000 .00000 .004601(4) Uani
Cl .239260(10) .00000 .00000 .01240(2) 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 2.3144(5) yes