#------------------------------------------------------------------------------
#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004993.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_2004993
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1454
_journal_page_last     1456
_publ_section_title
;
3-Nitroacetophenone
;
_chemical_formula_moiety     'C8 H7 N O3'
_chemical_formula_sum     'C8 H7 N O3'
_chemical_formula_weight     165.15
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     7.3920(10)
_cell_length_b     9.888(2)
_cell_length_c     10.814(2)
_cell_angle_alpha     90.00
_cell_angle_beta     99.59(3)
_cell_angle_gamma     90.00
_cell_volume     779.4(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.407
_cell_measurement_temperature     295(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 1  .1177(6)  .3249(4)  .3214(4)  .0637(11)
O1 1  .0257(5)  .3622(4)  .2233(3)  .0856(12)
O2 1  .1544(7)  .2074(4)  .3447(4)  .105(2)
O7 1  .0619(5)  .8299(3)  .3557(3)  .0829(12)
C1 1  .2145(5)  .6573(4)  .4778(4)  .0459(11)
C2 1  .1519(5)  .5605(4)  .3898(4)  .0467(11)
H2 1  .0850(5)  .5857(4)  .3127(4)  .067(14)
C3 1  .1882(5)  .4267(5)  .4159(4)  .0498(12)
C4 1  .2889(6)  .3845(5)  .5299(4)  .0553(13)
H4 1  .3128(6)  .2934(5)  .5461(4)  .093(7)
C5 1  .3514(6)  .4806(5)  .6168(4)  .0549(12)
H5 1  .4189(6)  .4547(5)  .6935(4)  .093(7)
C6 1  .3156(5)  .6165(5)  .5922(4)  .0516(12)
H6 1  .3592(5)  .6809(5)  .6526(4)  .093(7)
C7 1  .1691(6)  .8025(4)  .4495(4)  .0573(13)
C8 1  .2583(7)  .9084(5)  .5340(4)  .077(2)
H8A 1  .2149(7)  .9955(5)  .5031(4)  .093(7)
H8B 1  .3888(7)  .9037(5)  .5375(4)  .093(7)
H8C 1  .2295(7)  .8951(5)  .6165(4)  .093(7)