#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005290.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_2005290
_publ_section_title
;
4-Methyl-2-nitroaniline
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2074
_journal_page_last               2076
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H8 N2 O2'
_chemical_formula_weight         152.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.401(4)
_cell_length_b                   9.103(2)
_cell_length_c                   12.375(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1466(1)
_exptl_crystal_density_diffrn    1.379
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 1 .1015(2) .1897(3) 1.1253(2) .0910(8)
O2 1 .1164(2) -.0065(3) 1.0340(2) .0855(8)
N2 1 .1118(2) .1286(3) 1.0397(2) .0651(7)
N1 1 .1303(3) .0084(4) .8276(3) .087(1)
C2 1 .1190(2) .2184(3) .9467(2) .0498(7)
C1 1 .1270(2) .1545(3) .8469(2) .0593(8)
C6 1 .1358(3) .2548(5) .7637(3) .075(1)
C5 1 .1361(3) .4010(5) .7782(3) .075(1)
C4 1 .1275(2) .4630(3) .8797(3) .0645(9)
C3 1 .1183(2) .3694(3) .9615(2) .0569(8)
C7 1 .1301(3) .6265(4) .8942(3) .096(1)
H71 1 .1933(3) .6781(4) .8797(3) .19(1)
H72 1 .1227(3) .6530(4) .9670(3) .19(1)
H73 1 .0690(3) .6833(4) .8600(3) .19(1)
H5 1 .147(2) .475(4) .721(3) .097(6)
H11 1 .122(3) -.058(5) .886(3) .14(1)
H3 1 .114(2) .402(3) 1.034(3) .097(6)
H12 1 .121(3) -.015(5) .761(3) .14(1)
H6 1 .136(2) .210(4) .697(3) .097(6)