#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/35/2203515.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203515 loop_ _publ_author_name 'Chen, Xiaolong' 'He, Meng' 'Xu, Yanping' 'Li Heqing' 'Tu Qingyun' _publ_section_title ; KCaF(CO~3~), from X-ray Powder Data ; _journal_issue 4 _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 _space_group_name_Hall 'P -6 2' _space_group_name_H-M_alt 'P -6 m 2' _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P -6 2' _symmetry_space_group_name_H-M 'P -6 m 2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _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)' _database_code_amcsd 0010426 _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_shift/su_max .01 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_details 'w = 1/Y~i~' _refine_ls_weighting_scheme calc _cod_data_source_file wn6225.cif _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/Y~i~'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2203515 _amcsd_formula_title KCaF(CO3) loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 x,y,-z 5 -y,x-y,-z 6 -x+y,-x,-z 7 -y,-x,z 8 -x+y,y,z 9 x,x-y,z 10 -y,-x,-z 11 -x+y,y,-z 12 x,x-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol K 0 0 0 .0126(6) Uiso 1 K C .66667 .33333 .5 .018(2) Uiso 1 C Ca .33333 .66667 .5 .0100(6) Uiso 1 Ca O .8120(3) .1880(3) .5 .0129 Uiso 1 O F .33333 .66667 0 .01960(10) Uiso 1 F loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.341 1.286 'International Tables for Crystallography (Vol. IV)' K K 0.365 1.066 'International Tables for Crystallography (Vol. IV)' F F 0.069 0.053 'International Tables for Crystallography (Vol. IV)' O O .047 .032 'International Tables for Crystallography (Vol. IV)' C C .017 .009 'International Tables for Crystallography (Vol. IV)' loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 CuK\a~2~ 1.54439 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O C O . 2_655 120 yes O C O . 3_665 120 yes O C O 2_655 3_665 120 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag K O 1_454 2.7790(10) yes K O 1_455 2.7790(10) yes K O 2_544 2.7790(10) yes K O 2_545 2.7790(10) yes K O 3_664 2.7790(10) yes K O 3_665 2.7790(10) yes K F 1_445 2.94500(10) yes K F 1_545 2.94500(10) yes K F . 2.94500(10) yes C O . 1.2840(10) yes C O 2_655 1.2840(10) yes C O 3_665 1.2840(10) yes Ca O 1_455 2.5570(10) yes Ca O 1_565 2.5570(10) yes Ca O 2_555 2.5570(10) yes Ca O 2_655 2.5570(10) yes Ca O 3_665 2.5570(10) yes Ca O 3_675 2.5570(10) yes Ca F . 2.22750(10) yes Ca F 1_556 2.22750(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0010426