Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures
Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.; Acta Crystallographica Section B 54 (1998) 809–818; doi:10.1107/S0108768198006351

data_2003120
_publ_section_title
;
 Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i>
 = 0, 1, 2: Application of the Heavy-Atom Method for Modulated
 Structures
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              809
_journal_page_last               818
_journal_paper_doi               10.1107/S0108768198006351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'K As F6'
_chemical_formula_moiety         'As F6 K'
_chemical_formula_sum            'As F6 K'
_chemical_formula_weight         228.008
_chemical_name_systematic
;
potassium hexafluoroarsenate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.3480(10)
_cell_length_b                   7.3480(10)
_cell_length_c                   7.274(8)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    291
_cell_measurement_theta_max      16
_cell_measurement_theta_min      7
_cell_volume                     340.1(4)
_computing_cell_refinement       'HW Petricek 1994)'
_computing_data_collection       'HW Petricek 1994'
_computing_data_reduction        'JANA96 Petricek&Dusek 1996'
_computing_publication_material  '     '
_computing_structure_refinement  'JANA96 Petricek&Dusek 1996'
_computing_structure_solution    'JANA96 Petricek&Dusek 1996'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       'Hilger&Watts diffractometer'
_diffrn_measurement_method       \w-2q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  5.54
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1359
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         14.3
_diffrn_standards_decay_%        11
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.45
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.339(3)
_exptl_crystal_density_meas      3.289(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       140E1(12)
_refine_ls_extinction_method     'B-C type 2 isotropic'
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         453
_refine_ls_R_factor_all          .024
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.003F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .031
_refine_ls_wR_factor_obs         .031
_reflns_number_observed          453
_reflns_number_total             456
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            sh0109.cif
_cod_data_source_block           A
_cod_depositor_comments
;
 Changing the space group from '-P 3' to '-R 3' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.003F^2^)'
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^(F)+0.003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        340.10(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2003120