#------------------------------------------------------------------------------ #$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $ #$Revision: 208466 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/90/00/5900004.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_5900004 _journal_name_full Strukturbericht _journal_page_first 660 _journal_volume 3 _chemical_formula_sum 'C2 H6 N2 O' _chemical_name_systematic Monomethylurea _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.89 _cell_length_b 6.96 _cell_length_c 8.45 _cod_data_source_file 005_monomethylurea.cif _cod_data_source_block monomethylurea _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 Replacing explicit hydrogen atom coordinates with the attached hydrogen atoms since the explicit coordinates were provided as being identical to the coordinates of atoms hydrogen atoms are attached to. Also, atom labels in the '_geom_bond*' loop were changed to match the ones in the '_atom_site' loop. Antanas Vaitkus, 2016-12-06 ; _cod_database_code 5900004 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,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 O O 4 a 0.35 0.04 0.07 0 C1 C 4 a 0.23 0.12 0.21 0 N1 N 4 a 0.20 0.14 0.37 2 N2 N 4 a 0.14 0.18 0.07 1 C2 C 4 a 0.17 0.35 0.02 3 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\