#------------------------------------------------------------------------------ #$Date: 2015-07-13 06:09:02 +0300 (Mon, 13 Jul 2015) $ #$Revision: 149616 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/64/2106400.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_2106400 loop_ _publ_author_name 'More, M.' 'Baert, F.' 'Lefevre, J.' _publ_section_title ; Solid-state phase transition in carbon tetrabromide CBr4. I. The crystal structure of phase II at room temperature ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 3681 _journal_page_last 3684 _journal_volume 33 _journal_year 1977 _chemical_formula_sum 'C Br4' _chemical_name_systematic 'C Br4' _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 110.88 _cell_angle_gamma 90 _cell_formula_units_Z 32 _cell_length_a 21.43 _cell_length_b 12.12 _cell_length_c 21.02 _cell_volume 5101.023 _citation_journal_id_ASTM ACBCAR _cod_data_source_file More_ACBCAR_1977_765.cif _cod_data_source_block C1Br4 _cod_chemical_formula_sum_orig 'C1 Br4' _cod_database_code 2106400 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Br1 Br-1 0.3545 0.7726 0.7904 1 0.0 C4 C+4 0.596 0.468 0.878 1 0.0 C1 C+4 0.345 0.709 0.871 1 0.0 Br2 Br-1 0.2697 0.769 0.8935 1 0.0 Br14 Br-1 0.6762 0.4902 0.9542 1 0.0 Br13 Br-1 0.6025 0.5475 0.8037 1 0.0 C3 C+4 0.379 -0.059 0.62 1 0.0 Br4 Br-1 0.3322 0.5591 0.8527 1 0.0 Br11 Br-1 0.3029 -0.1581 0.6035 1 0.0 Br3 Br-1 0.4248 0.7368 0.9488 1 0.0 Br9 Br-1 0.4578 -0.1497 0.6389 1 0.0 Br12 Br-1 0.3656 0.0272 0.5451 1 0.0 Br16 Br-1 0.5844 0.3107 0.8608 1 0.0 Br5 Br-1 0.7064 0.1023 0.6432 1 0.0 Br6 Br-1 0.6296 0.2636 0.7038 1 0.0 Br7 Br-1 0.5516 0.0892 0.6002 1 0.0 C2 C+4 0.626 0.184 0.623 1 0.0 Br8 Br-1 0.6167 0.2821 0.5458 1 0.0 Br15 Br-1 0.5214 0.5257 0.8942 1 0.0 Br10 Br-1 0.3906 0.0411 0.693 1 0.0