#------------------------------------------------------------------------------ #$Date: 2021-05-03 15:41:16 +0300 (Mon, 03 May 2021) $ #$Revision: 264769 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900015.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_5900015 _journal_name_full 'J. Am. Chem. Soc.' _journal_page_first 2008 _journal_paper_doi 10.1021/ja01865a029 _journal_volume 62 _journal_year 1940 _chemical_formula_sum 'C2 H5 N O' _chemical_name_systematic Acetamide _space_group_crystal_system trigonal _space_group_IT_number 161 _space_group_name_Hall 'R 3 -2"c' _space_group_name_H-M_alt 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 11.44 _cell_length_b 11.44 _cell_length_c 13.49 _cod_data_source_file 016_acetamide.cif _cod_data_source_block acetamide _cod_depositor_comments ; Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop and updated the _citation_author_name data item value. Antanas Vaitkus, 2021-05-03 ; _cod_database_code 5900015 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -y,-x,z+1/2 5 x,x-y,z+1/2 6 -x+y,y,z+1/2 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+5/6 11 x+2/3,x-y+1/3,z+5/6 12 -x+y+2/3,y+1/3,z+5/6 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+1/6 17 x+1/3,x-y+2/3,z+1/6 18 -x+y+1/3,y+2/3,z+1/6 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 _atom_site_attached_hydrogens O O 18 b 0.225 -0.004 0 0 C1 C1 18 b 0.477 0.123 0.033 3 N N 18 b 0.333 -0.090 0.096 2 C2 C2 18 b 0.333 0.005 0.034 0 loop_ _citation_author_citation_id _citation_author_ordinal _citation_author_name 1 1 'Kitajgorodskij, A. I.' loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_book_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_book_publisher _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\