#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900020.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5900020 _journal_name_full 'J. Am. Chem. Soc.' _journal_page_first 2701 _journal_volume 72 _journal_year 1950 _chemical_formula_sum 'C4 H8 I2 S3' _chemical_name_systematic '2,2- Diiodide diethylene trisulfide' _symmetry_Int_Tables_number 92 _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.01 _cell_length_b 6.01 _cell_length_c 29.4 _[local]_cod_data_source_file 021_diiodide_diethylene_trisulfide.cif _[local]_cod_data_source_block diiodide_diethylene_trisulfide loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S1 8 b 0.674 0.301 0.067 S2 S2 8 b 0.554 0.446 0.125 I I 8 b 0.885 0.250 0.948 C1 C1 8 b 0.942 0.725 0.203 C2 C2 8 b 0.960 0.491 0.181 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S3 S2 2.05(5) S3 C3 1.86(5) C3 C4 1.55(5) I2 C4 2.09(5) loop_ _geom_angle _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 109 I1 C1 C2 114 C1 C2 S1 98 C2 S1 S2 113 S1 S2 S3 loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_book_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_book_publisher _[local]_cod_citation_special_details 1 yes ? 'Organicheskaja Kristallokhimija' USSR ? ? 1955 'Izdatel'stvo Akademii Nauk SSSR' ; Coordinates are presented as published in this book, Kitajgorodskij's "Organicheskaja Kristallokhimija", keyed in manually. Saulius Gra\