#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/26/2102653.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_2102653 loop_ _publ_author_name 'J\orgensen, J.-E.' 'Marshall, W.G.' 'Smith, R.I.' _publ_contact_author ; Dr. Jens-Erik J\orgensen Department of Chemistry University of Aarhus DK-8000 Aarhus C Denmark ; _publ_contact_author_email jenserik@chem.au.dk _publ_section_title ; The compression mechanism of CrF~3~ ; _journal_date_accepted 2004-09-17 _journal_date_recd_electronic 2004-04-23 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 669 _journal_page_last 673 _journal_paper_category FA _journal_paper_doi 10.1107/S010876810402316X _journal_volume 60 _journal_year 2004 _chemical_formula_structural 'Cr F3' _chemical_formula_sum 'Cr F3' _chemical_formula_weight 108.99 _chemical_name_systematic 'Chromium Fluoride' _space_group_IT_number 167 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_formula_units_Z 6 _cell_length_a 4.9106(2) _cell_length_b 4.9106(2) _cell_length_c 13.2286(9) _cell_volume 276.26(2) _diffrn_radiation_probe neutron _diffrn_radiation_source 'ISIS spallation neutron source' _diffrn_radiation_type neutron _cod_data_source_file ck5004.cif _cod_data_source_block manuscript-2 _cod_original_cell_volume 276.25(2) _cod_original_sg_symbol_H-M 'R -3 c' _cod_original_formula_sum 'Cr1 F3' _cod_database_code 2102653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z-1/2' 2 '-x, -x+y, -z-1/2' 3 'y, x, -z-1/2' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z-1/2' 8 'x, x-y, z-1/2' 9 '-y, -x, z-1/2' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y-2/3, -y-1/3, -z-5/6' 14 'x-y-1/3, -y-2/3, -z-1/6' 15 '-x-2/3, -x+y-1/3, -z-5/6' 16 '-x-1/3, -x+y-2/3, -z-1/6' 17 'y-2/3, x-1/3, -z-5/6' 18 'y-1/3, x-2/3, -z-1/6' 19 'x-y-2/3, x-1/3, -z-1/3' 20 'x-y-1/3, x-2/3, -z-2/3' 21 'y-2/3, -x+y-1/3, -z-1/3' 22 'y-1/3, -x+y-2/3, -z-2/3' 23 '-x-2/3, -y-1/3, -z-1/3' 24 '-x-1/3, -y-2/3, -z-2/3' 25 '-x+y-2/3, y-1/3, z-5/6' 26 '-x+y-1/3, y-2/3, z-1/6' 27 'x-2/3, x-y-1/3, z-5/6' 28 'x-1/3, x-y-2/3, z-1/6' 29 '-y-2/3, -x-1/3, z-5/6' 30 '-y-1/3, -x-2/3, z-1/6' 31 '-x+y-2/3, -x-1/3, z-1/3' 32 '-x+y-1/3, -x-2/3, z-2/3' 33 '-y-2/3, x-y-1/3, z-1/3' 34 '-y-1/3, x-y-2/3, z-2/3' 35 'x-2/3, y-1/3, z-1/3' 36 'x-1/3, y-2/3, z-2/3' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_type_symbol Cr1 0 0 0 0.0008(7) 1. Cr F1 0.6271(3) 0 0.25 0.0063(4) 1. F loop_ _atom_type_symbol Cr F