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_2105517
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.6781(9)
_cell_length_b                   9.6781(9)
_cell_length_c                   9.6781(9)
_cell_measurement_temperature    98
_cell_volume                     906.51(15)
_computing_data_reduction        'BNL software'
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  UPALS
_diffrn_ambient_temperature      98
_diffrn_measurement_device       'BNL, H4M at the HFBR reactor'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Be(002)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'BNL, HFBR reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.04620(10)
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            516
_diffrn_reflns_theta_max         53.7
_diffrn_standards_decay_%        '1.81, not corrected'
_diffrn_standards_interval_count 'measured 7 times during data collection'
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .0557
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   'analytical integration'
_exptl_crystal_density_diffrn    3.56
_exptl_crystal_description       'almost perfect octahedral shape'
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          '5  (linear size between two planes)'
_exptl_crystal_size_min          5
_refine_ls_extinction_coef       'g = 0.060(12), ymin = 0.94'
_refine_ls_extinction_method     'Type 1, Gaussian'
_refine_ls_goodness_of_fit_all   1.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         119
_refine_ls_R_factor_all          0.056
_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         0.051
_cod_data_source_file            ab0382.cif
_cod_data_source_block           bnl98
_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        906.5(3)
_cod_original_formula_sum        'K2 Pt Cl6'
_cod_database_code               2105517