#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100852.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_2100852 loop_ _publ_author_name 'Cervi, A. R.' 'Langlois d'Estaintot, B.' 'Hunter, W. N.' _publ_section_title ; Crystal and molecular structure of d(GTCTAGAC) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 714 _journal_page_last 719 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C78 H92 N30 O46 P7,3(H2 O1)' _chemical_formula_sum 'C78 H98 N30 O49 P7' _chemical_formula_weight 2476 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 41n 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 1.000(3) _cell_length_b 1.000(3) _cell_length_c 1.000(4) _cell_volume 1.000(6) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 5.08 _[local]_cod_data_source_file li0119.cif _[local]_cod_data_source_block li0119a _[local]_cod_depositor_comments ; It seems that the structure in this entry was determined using macromolcular crystallography conventions, where coordinates are given in Angstroems, and not in cell fractions. Unfortunately, to squeeze their sructure into a small molecule CIF, authors apparently chose to give fake cell constants, instead of using the appropriate _atom_site_Cartn_[xyz] tags. Unfortunately, this makes the CIF not only semantically incorrect, but the actual cell information is irreversible lost and thus the file can not be fixed without the help of the authors. Saulius Gra\