Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature
Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.; Acta Crystallographica Section B 54 (1998) 121–128; doi:10.1107/S0108768197011956

data_2105525
_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