Rerefinement of K~2~[TiF~6~]
Göbel, Ole; Acta Crystallographica Section C 56 (2000) 521–522; doi:10.1107/S0108270100002560

data_2010891
_publ_section_title
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 Rerefinement of K~2~[TiF~6~]
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              521
_journal_page_last               522
_journal_paper_doi               10.1107/S0108270100002560
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K2 [Ti F6]'
_chemical_formula_moiety         'K2 Ti F6'
_chemical_formula_structural     '(K +)2, (TiF6 2-)1'
_chemical_formula_sum            'F6 K2 Ti'
_chemical_formula_weight         240.10
_chemical_name_common            'potassium hexafluoro titanate'
_chemical_name_systematic        'dipotassium hexafluorotitanate(IV)'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.7354(11)
_cell_length_b                   5.7354(11)
_cell_length_c                   4.6635(18)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.06
_cell_measurement_theta_min      8.38
_cell_volume                     132.85(6)
_computing_cell_refinement       'DL (Stoe & Cie, 1987)'
_computing_data_collection       'CD (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens AED-II four-circle '
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4637
_diffrn_reflns_theta_full        49.76
_diffrn_reflns_theta_max         49.76
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             114
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         .571
_refine_diff_density_min         -.698
_refine_ls_extinction_coef       .54(3)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .050
_reflns_number_gt                465
_reflns_number_total             553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1278.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0142P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0142P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010891
_cod_database_fobs_code          2010891