#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200479.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_2200479
loop_
_publ_author_name
'Jing-Jing Nie'
'Duan-Jun Xu'
'Zhen-Yu Li'
'Michael Y. Chiang'
_publ_section_title
;
2,6-Dinitrotoluene
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o827
_journal_page_last               o828
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C7 H6 N2 O4'
_chemical_formula_sum            'C7 H6 N2 O4'
_chemical_formula_weight         182.14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.830(2)
_cell_length_b                   13.683(3)
_cell_length_c                   7.296(2)
_cell_measurement_temperature    293(2)
_cell_volume                     781.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.548
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O1 .0618(13) .0413(10) .089(2) -.0103(11) -.0006(14) .0130(12)
O2 .078(2) .0411(12) .094(2) .0051(12) .013(2) -.0150(12)
O3 .0462(12) .0585(13) .095(2) -.0100(10) .0075(13) .0034(14)
O4 .078(2) .0458(12) .130(3) -.0177(13) .001(2) -.027(2)
N1 .0455(12) .0305(10) .070(2) -.0027(9) -.0062(14) .0001(12)
N2 .0430(12) .0389(11) .069(2) -.0069(10) -.0044(13) .0003(13)
C1 .0363(12) .0333(12) .0489(13) .0032(10) .0002(13) .0006(12)
C2 .0407(13) .0298(11) .053(2) -.0001(10) .0006(15) -.0022(12)
C3 .0378(13) .0425(14) .062(2) -.0053(11) -.004(2) .0046(15)
C4 .0345(12) .0471(14) .065(2) .0072(11) .000(2) .0036(15)
C5 .0461(14) .0340(12) .061(2) .0068(11) -.001(2) -.0013(13)
C6 .0379(12) .0299(11) .0523(15) -.0041(10) -.0014(14) -.0009(12)
C7 .0397(13) .0395(13) .079(2) .0081(12) .002(2) .005(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .8388(3) .23852(14) .7794(4) .0640(7) Uani d . 1 . O
O2 .6725(4) .2359(2) 1.0143(5) .0709(8) Uani d . 1 . O
O3 .3958(3) -.1192(2) 1.0183(4) .0665(7) Uani d . 1 . O
O4 .5395(4) -.2154(2) .8452(5) .0846(10) Uani d . 1 . O
N1 .7602(3) .1962(2) .8992(4) .0486(6) Uani d . 1 . N
N2 .5215(3) -.1393(2) .9266(4) .0503(6) Uani d . 1 . N
C1 .6289(3) .0320(2) .9135(4) .0395(6) Uani d . 1 . C
C2 .7764(3) .0884(2) .9082(5) .0413(6) Uani d . 1 . C
C3 .9412(4) .0525(2) .9081(5) .0475(7) Uani d . 1 . C
H3 1.0342(4) .0947(2) .9025(5) .057 Uiso calc R 1 . H
C4 .9651(4) -.0477(2) .9165(5) .0489(7) Uani d . 1 . C
H4 1.0748(4) -.0737(2) .9209(5) .059 Uiso calc R 1 . H
C5 .8256(4) -.1084(2) .9182(5) .0471(7) Uani d . 1 . C
H5 .8401(4) -.1759(2) .9188(5) .057 Uiso calc R 1 . H
C6 .6635(3) -.0686(2) .9191(4) .0400(6) Uani d . 1 . C
C7 .4516(4) .0738(2) .8999(6) .0528(8) Uani d . 1 . C
H7A .3695(4) .0218(2) .9067(6) .079 Uiso calc R 1 . H
H7B .4392(4) .1075(2) .7853(6) .079 Uiso calc R 1 . H
H7C .4330(4) .1187(2) .9990(6) .079 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 N1 . 1.216(3) yes
O2 N1 . 1.213(4) yes
O3 N2 . 1.221(3) yes
O4 N2 . 1.206(4) yes
N1 C2 . 1.482(3) yes
N2 C6 . 1.476(3) yes
C1 C2 . 1.389(4) ?
C1 C6 . 1.404(3) ?
C1 C7 . 1.505(4) ?
C2 C3 . 1.380(4) ?
C3 C4 . 1.386(4) ?
C3 H3 . .93 ?
C4 C5 . 1.372(4) ?
C4 H4 . .93 ?
C5 C6 . 1.382(4) ?
C5 H5 . .93 ?
C7 H7A . .96 ?
C7 H7B . .96 ?
C7 H7C . .96 ?