#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000245.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_2000245 loop_ _publ_author_name 'Gougeon, P.' 'Potel, M.' 'Sergent, M.' _publ_section_title ; Structure of the metastable binary \b-Mo~15~Se~19~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1791 _journal_page_last 1794 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'Mo15 Se19' _chemical_formula_weight 2939.34 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3* 2n' _symmetry_space_group_name_H-M 'R -3 c :R' _cell_angle_alpha 26.9810(10) _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 20.3600(10) _cell_volume 1532.20(10) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 281.28 _exptl_crystal_density_diffrn 6.371 _exptl_crystal_F_000 2552 _[local]_cod_data_source_file du0274.cif _[local]_cod_data_source_block du0274a _[local]_cod_depositor_comments ; The unit cell information in this entry seems to be broken and could not be repaired. Namely, for rombohedral axes, all cell axes lengths and all angles should be the same. One might think that the H-M spacegroup, the _cell_length_a, and the _cell_angle_alpha are correct, and the _cell_angle_beta 90 and _cell_angle_gamma 90 entries were falsely set as some programm's defaults. However, when setting the cell information as described, the structure has unreasonable packing. Thus, the correct cell is proably different; maybe in fact the hexagonal setting was used, but the _cell_length_c was omitted by mistake. Saulius Gra\