#------------------------------------------------------------------------------ #$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $ #$Revision: 208362 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900016.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_5900016 _journal_name_full 'J. Am. Chem. Soc.' _journal_page_first 1258 _journal_paper_doi 10.1021/ja01862a079 _journal_volume 62 _journal_year 1940 _chemical_formula_sum 'C2 H4 N4' _chemical_name_systematic Dicyandiamide _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 115.33 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.00 _cell_length_b 4.44 _cell_length_c 13.12 _cod_data_source_file 017_dicyandiamide.cif _cod_data_source_block dicyandiamide _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 5900016 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 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 C1 C1 8 f 0.128 0.103 -0.072 0 C2 C2 8 f 0.114 0.171 0.093 0 N1 N2 8 f 0.163 -0.037 -0.126 0 N2 N2 8 f 0.092 0.251 -0.015 0 N3 N3 8 f 0.179 -0.061 0.143 2 N4 N4 8 f 0.070 0.334 0.143 2 loop_ _citation_author_citation_id _citation_author_name 1 'A. I. Kitajgorodskij' 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\