K~3~TaF~8~ from laboratory X-ray powder data
Smrčok, Ľubomír; Černý, Radovan; Boča, Miroslav; Macková, Iveta; Kubíková, Blanka; Acta Crystallographica Section C 66 (2010) i16–i18; doi:10.1107/S0108270109055140

data_2017527
_publ_section_title
;
 K~3~TaF~8~ from laboratory X-ray powder data
;
_journal_coeditor_code           SQ3230
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i16
_journal_page_last               i18
_journal_paper_doi               10.1107/S0108270109055140
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K3 Ta F8'
_chemical_formula_moiety         '3(K +), F7 Ta 2-, F -'
_chemical_formula_sum            'F8 K3 Ta'
_chemical_formula_weight         450.25
_chemical_name_systematic
;
tripotassium octafluorotantalate
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.2533(4)
_cell_length_b                   8.2533(4)
_cell_length_c                   6.3196(4)
_cell_measurement_temperature    298
_cell_volume                     372.80(3)
_computing_cell_refinement       'ITO (Visser, 1969)'
_computing_data_collection       'X-POW (Stoe & Cie, DATE?)'
_computing_data_reduction        X-POW
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement
;
VASP (Kresse & Furthm\"uller, 1996; Kresse
& Hafner, 1993) and Fullprof (Rodriguez-Carvajal, 1993)
;
_computing_structure_solution    'Fox (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_wavelength     1.78892
_exptl_crystal_density_diffrn    4.011
_pd_char_colour                  white
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        69.98
_pd_meas_2theta_range_min        7.12
_pd_meas_number_of_points        3144
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Linear interpolation'
_pd_proc_ls_pref_orient_corr
;
None
;
_pd_proc_ls_profile_function     'Modified Lorentzian'
_pd_proc_ls_prof_R_factor        12.7252
_pd_proc_ls_prof_wR_expected     12.4904
_pd_proc_ls_prof_wR_factor       15.8702
_pd_spec_mounting
' The sample was mounted between two  Mylar foils.'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_equat              0.1
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     4
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.6
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.03
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sq3230.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        372.79(3)
_cod_database_code               2017527