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#$Date: 2021-05-03 14:41:16 +0200 (lun 03 de may de 2021) $
#$Revision: 264769 $
#$URL: svn://www.crystallography.net/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 Gražulis
;
loop_
_geom_angle
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
129(5) C1 C2 O
122(5) O C2 N
109(5) N C2 C1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.51(5)
C2 O 1.28(5)
C2 N 1.38(5)
