KCaFCO~3~, from X-ray Powder Data
Chen, X.-L.; He, M.; Xu, Y.-P.; Li H.-Q.; Tu Q.-Y,; Acta Crystallographica Section E 60 (2004) i50–i51; doi:10.1107/S1600536804005069

data_1100110
_cod_duplicate_entry 2203515
_publ_section_title
;
KCaFCO~3~, from X-ray Powder Data
;
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_page_last               i51
_journal_paper_doi               10.1107/S1600536804005069
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K Ca F (C O3)'
_chemical_formula_moiety         'C Ca F K O3'
_chemical_formula_structural     'Ca F K (CO3)'
_chemical_formula_sum            'C Ca F K O3'
_chemical_formula_weight         158.17
_chemical_melting_point          774.0
_chemical_name_systematic
;
Potassium calcium flurine-carbonate
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      187
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.10093(7)
_cell_length_b                   5.10093(7)
_cell_length_c                   4.45510(7)
_cell_measurement_temperature    295
_cell_volume                     100.389(5)
_computing_cell_refinement       'Highscore1.0b (Philips Electronics, 2002)'
_computing_data_collection       'Rint2400 (Rigaku Corporation, 1993)'
_computing_data_reduction        'Highscore1.0b (Philips Electronics, 2002)'
_computing_molecular_graphics    'Balls & Sticks (Kang & Ozawa, 2003)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2003)'
_computing_structure_solution    'SHEXLS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  Rint2400
_diffrn_radiation_monochromator  'curved graphite'
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.26
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     26
_refine_ls_R_factor_all          0.08
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      1/Y~i~
_cod_data_source_URL
http://scripts.iucr.org/cgi-bin/sendcif?wn6225sup1
_cod_data_source_block           I
_cod_depositor_comments
;
Data in this entry were merged with the data items from the IUCr Web site:

svn cat 1100110.cif \
| cif_merge - <(curl -sSL http://scripts.iucr.org/cgi-bin/sendcif?wn6225sup1 \
                | cif_filter --renumber --start-data 1100110) \
| cif_filter --exclude-empty-tags --add-cif-header $(codid2file 2105696) \
| sponge 1100110.cif

Saulius Gra\<zulis
2016.06.30

===================================================================

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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C Ca F K (CO3)'
_cod_database_code               1100110