KCaNb~2~O~6~F from a combined synchrotron X-ray and neutron powder diffraction study
Chung-Yul Yoo; Seung-Joo Kim; Acta Crystallographica Section E 63 (2007) i203–i204; doi:10.1107/S1600536807060436

data_2216818
_publ_section_title
;
 KCaNb~2~O~6~F from a combined synchrotron X-ray and neutron powder
 diffraction study
;
_journal_coeditor_code           WM2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i203
_journal_page_last               i204
_journal_paper_doi               10.1107/S1600536807060436
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K Ca Nb2 O6 F'
_chemical_formula_structural     '(K, Ca) Nb2 O6 F'
_chemical_formula_sum            'Ca F K Nb2 O6'
_chemical_formula_weight         380
_chemical_name_systematic
;
Potassium calcium diniobium hexaoxide fluoride
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.55376(12)
_cell_length_b                   10.55376(12)
_cell_length_c                   10.55376(12)
_cell_measurement_temperature    298
_cell_volume                     1175.50(2)
_computing_cell_refinement       'FULLPROF (Rodr\'iguez-Carvajal, 2001)'
_computing_data_collection       'HANARO HRPD beamline software'
_computing_data_reduction        'FULLPROF (Rodr\'iguez-Carvajal, 2001)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'FULLPROF (Rodr\'iguez-Carvajal, 2001)'
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HANARO high-resolution powder'
_diffrn_radiation_monochromator  Ge(331)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.83480
_exptl_absorpt_coefficient_mu    0.0944
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
(Rodr\'iguez-Carvajal, 1990)
;
_exptl_crystal_density_diffrn    4.294
_refine_diff_density_max         0.032fm/\%A^3^
_refine_diff_density_min         -0.039fm/\%A^3^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_number_parameters     25
_refine_ls_number_reflns         51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm2150.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 'Cubic' changed to 'cubic' 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_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2216818