#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005910.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_2005910
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year       1997
_journal_page_first 	227
_journal_page_last 	229
_publ_section_title
;
2,4-Dinitro-trans-cinnamic Acid
;
_chemical_formula_moiety 	'C9 H6 N2 O6'
_chemical_formula_sum 	'C9 H6 N2 O6'
_chemical_formula_weight 	238.16
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a 	8.760(9)
_cell_length_b 	7.869(5)
_cell_length_c 	14.040(10)
_cell_angle_alpha 	90.00
_cell_angle_beta 	93.12(7)
_cell_angle_gamma 	90.00
_cell_volume 	966.4(14)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.637
_cell_measurement_temperature 	153(2)
_refine_ls_R_factor_obs 	0.040
_refine_ls_wR_factor_obs 	0.084
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 0.5474(2) 0.7225(2) 0.01938(11) 0.0216(4)
 H9 1 0.5823(30) 0.6248(38) 0.0011(19) 0.041(8)
 O2 1 0.3339(2) 0.5690(2) 0.03699(10) 0.0217(4)
 O3 1 0.1209(2) 0.7877(2) 0.27857(10) 0.0230(4)
 O4 1 -0.0895(2) 0.8932(2) 0.32862(10) 0.0233(4)
 O5 1 -0.1369(2) 1.5019(2) 0.28689(11) 0.0264(4)
 O6 1 -0.1083(2) 1.6039(2) 0.14466(11) 0.0254(4)
 C1 1 0.1141(2) 1.0242(3) 0.12810(14) 0.0162(5)
 C2 1 0.0290(2) 1.0394(3) 0.20963(14) 0.0152(4)
 C3 1 -0.0436(2) 1.1877(3) 0.2346(2) 0.0173(5)
 H3 1 -0.1013(25) 1.1928(29) 0.2892(16) 0.022(6)
 C4 1 -0.0269(2) 1.3275(3) 0.17666(15) 0.0173(5)
 C5 1 0.0546(2) 1.3219(3) 0.0946(2) 0.0185(5)
 H5 1 0.0642(24) 1.4241(31) 0.0576(15) 0.021(6)
 C6 1 0.1225(2) 1.1700(3) 0.0704(2) 0.0177(5)
 H6 1 0.1776(26) 1.1643(30) 0.0119(16) 0.027(6)
 C7 1 0.1921(2) 0.8679(3) 0.09973(14) 0.0168(5)
 H7 1 0.1380(22) 0.7689(28) 0.1046(14) 0.008(5)
 C8 1 0.3304(2) 0.8672(3) 0.06501(15) 0.0188(5)
 H8 1 0.3899(24) 0.9689(28) 0.0593(14) 0.015(5)
 C9 1 0.4022(2) 0.7052(3) 0.03877(14) 0.0177(5)
 N1 1 0.0188(2) 0.8955(2) 0.27655(12) 0.0173(4)
 N2 1 -0.0959(2) 1.4894(2) 0.20459(13) 0.0195(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 O1 C9 . 1.322(3)
 O1 H9 . 0.87(3)
 O2 C9 . 1.227(3)
 O3 N1 . 1.232(2)
 O4 N1 . 1.229(2)
 O5 N2 . 1.232(2)
 O6 N2 . 1.233(2)
 C1 C2 . 1.405(3)
 C1 C6 . 1.409(3)
 C1 C7 . 1.472(3)
 C2 C3 . 1.383(3)
 C2 N1 . 1.477(3)
 C3 C4 . 1.381(3)
 C3 H3 . 0.94(2)
 C4 C5 . 1.389(3)
 C4 N2 . 1.473(3)
 C5 C6 . 1.386(3)
 C5 H5 . 0.96(2)
 C6 H6 . 0.98(2)
 C7 C8 . 1.330(3)
 C7 H7 . 0.92(2)
 C8 C9 . 1.477(3)
 C8 H8 . 0.96(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 O1 0.0182(8) 0.0003(7) 0.0086(7) 0.0184(8) -0.0039(7) 0.0289(9)
 O2 0.0212(8) -0.0020(7) 0.0097(7) 0.0163(8) -0.0007(7) 0.0284(9)
 O3 0.0221(8) 0.0085(7) 0.0008(6) 0.0217(8) 0.0034(7) 0.0250(8)
 O4 0.0238(8) 0.0018(7) 0.0078(7) 0.0244(9) 0.0030(7) 0.0224(8)
 O5 0.0285(9) 0.0042(7) 0.0052(7) 0.0235(9) -0.0042(7) 0.0275(9)
 O6 0.0245(8) 0.0012(7) 0.0006(7) 0.0173(8) 0.0053(7) 0.0343(9)
 C1 0.0099(9) -0.0020(9) -0.0027(8) 0.0187(11) -0.0022(9) 0.0195(11)
 C2 0.0132(10) -0.0016(9) -0.0004(8) 0.0156(11) 0.0010(9) 0.0165(11)
 C3 0.0131(10) -0.0018(9) 0.0012(9) 0.0212(12) -0.0011(9) 0.0177(11)
 C4 0.0119(10) 0.0017(8) -0.0027(9) 0.0159(11) -0.0016(9) 0.0238(11)
 C5 0.0154(11) -0.0020(9) -0.0008(9) 0.0183(12) 0.0032(10) 0.0216(11)
 C6 0.0123(10) -0.0008(9) 0.0012(8) 0.0229(12) -0.0002(9) 0.0181(11)
 C7 0.0191(11) -0.0012(10) -0.0006(8) 0.0147(11) 0.0007(9) 0.0164(10)
 C8 0.0199(11) -0.0006(10) 0.0030(9) 0.0159(11) -0.0011(9) 0.0209(11)
 C9 0.0179(11) -0.0006(10) 0.0044(8) 0.0221(12) 0.0014(9) 0.0135(10)
 N1 0.0169(9) 0.0001(8) 0.0002(7) 0.0177(10) -0.0005(8) 0.0171(9)
 N2 0.0139(9) 0.0002(7) -0.0004(8) 0.0167(10) -0.0011(9) 0.0276(10)