#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/00/2310010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310010
loop_
_publ_author_name
'D. O. Hughes'
'R. W. H. Small'
_publ_section_title
;
 The Crystal and Molecular Structure of Monofluoroacetamide
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              933
_journal_page_last               940
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C2 H4 F N O'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.76
_cell_angle_beta                 100.42
_cell_angle_gamma                100.08
_cell_formula_units_Z            2
_cell_length_a                   5.103
_cell_length_b                   5.343
_cell_length_c                   6.901
_cell_volume                     174.045
_[local]_cod_data_source_file    prev_ja301318a_1.cif
_[local]_cod_data_source_block   1
_cod_database_code               2310010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_23
_atom_site_aniso_B_13
_atom_site_aniso_B_12
C1 0.03628 0.03256 0.02224 -0.00279 0.00653 0.00211
C2 0.02829 0.02859 0.01762 0.01128 0.00439 0.00539
N 0.03060 0-03098 0.02253 0.00101 0.00639 0.00283
O 0-02730 0.03678 0.03042 -0.00124 0.00944 0.00471
F 0.04050 0.04257 0.03690 -0.01684 0.01668 -0.02999
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.26585 0.66657 0.34212
C2 C 0.15627 0.38743 0.19472
N N 0.32744 0.26388 0.11345
O O 0.90700 0.28981 0.16024
F F 0.54641 0.74415 0.36622
H1 H 0.146 0.792 0.271
H2 H 0.208 0.646 0.479
H3 H 0.271 0.083 0.000
H4 H 0.521 0.354 0.125
_journal_paper_doi 10.1107/S0365110X62002480