#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014907.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014907
loop_
_publ_author_name
'Jeffrey, G. A.'
'Ruble, J. R.'
'McMullan, R. K.'
'DeFrees, D. J.'
'Binkley, J. S.'
'Pople, J. A.'
_publ_section_title
;
 Neutron diffraction at 23 K and ab initio molecular-orbital studies of
 molecular structure of acetamide
 Note: T = 23 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2292
_journal_page_last               2299
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H5 N O'
_chemical_name_mineral           Acetamide
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.513
_cell_length_b                   11.513
_cell_length_c                   12.883
_cell_volume                     1478.852
_database_code_amcsd             0019020
_exptl_crystal_density_diffrn    1.194
_[local]_cod_cif_authors_sg_H-M  'R 3 c'
_[local]_cod_chemical_formula_sum_orig 'C2 H5 O N'
_cod_database_code               9014907
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.00650 0.00660 0.01010 0.00120 -0.00010 0.00010
C2 0.00450 0.00470 0.00670 0.00170 -0.00010 0.00010
H1 0.01500 0.01500 0.02800 0.00300 0.00100 0.00500
H2 0.01500 0.02100 0.02700 0.01000 -0.00500 0.00400
H3 0.03700 0.03000 0.03300 -0.00100 0.00500 -0.01800
H4 0.01700 0.02600 0.09000 0.01100 0.00400 0.00300
H5 0.03500 0.03000 0.03500 -0.00200 -0.00900 0.02000
O 0.00570 0.00620 0.01120 0.00260 -0.00160 0.00090
N 0.00700 0.00710 0.01060 0.00310 -0.00050 0.00210
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 0.47665 0.12990 0.03599
C2 0.34109 0.00387 0.03924
H1 0.24290 -0.18290 0.10620
H2 0.41820 -0.09310 0.12350
H3 0.48790 0.18850 0.10510
H4 0.55750 0.10840 0.03510
H5 0.48380 0.19080 -0.02980
O 0.24111 -0.00060 -0.00229
N 0.33393 -0.10004 0.09090
_journal_paper_doi 10.1107/S0567740880008606