#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006168.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_2006168
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 744
_journal_page_last 746
_publ_section_title
;
N,N-Diacetyl-2,5-dimethyl-6-nitroaniline
;
loop_
_publ_author_name
 'Kennedy, Alan R. '
 'Khalaf, Abedawn I. '
_chemical_formula_moiety 'C12 H14 N2 O4'
_chemical_formula_sum 'C12 H14 N2 O4'
_chemical_formula_weight 250.25
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '1/2-x,   -y,1/2+z'
 '1/2+x,1/2-y,   -z'
 '   -x,1/2+y,1/2-z'
_cell_length_a 12.231(2)
_cell_length_b 13.643(3)
_cell_length_c 7.733(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1290.3(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 295
_exptl_crystal_density_diffrn 1.288
_diffrn_ambient_temperature 295
_refine_ls_R_factor_obs  .0682
_refine_ls_wR_factor_obs  .0456
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_calc_attached_atom
 O(1)  .7667(2)  .2440(2)  .4446(3)  .071(2) Uani ? ?
 O(2)  .8728(2)  .0902(2)  .8592(3)  .078(2) Uani ? ?
 O(3)  .5350(2)  .3286(2)  .6157(5)  .092(3) Uani ? ?
 O(4)  .5899(2)  .2426(2)  .8290(4)  .095(3) Uani ? ?
 N(1)  .8108(2)  .2278(2)  .7238(3)  .039(2) Uani ? ?
 N(2)  .5994(2)  .3107(2)  .7300(5)  .061(3) Uani ? ?
 C(1)  .7982(3)  .3327(2)  .7404(4)  .042(3) Uani ? ?
 C(2)  .8905(3)  .3916(2)  .7472(4)  .048(3) Uani ? ?
 C(3)  .8739(3)  .4916(2)  .7717(5)  .061(3) Uani ? ?
 C(4)  .7719(4)  .5314(2)  .7849(5)  .060(3) Uani ? ?
 C(5)  .6781(3)  .4750(2)  .7690(4)  .052(3) Uani ? ?
 C(6)  .6949(3)  .3752(2)  .7489(4)  .044(3) Uani ? ?
 C(7) 1.0039(3)  .3493(3)  .7323(6)  .071(3) Uani ? ?
 C(8)  .5659(3)  .5207(3)  .7836(6)  .077(3) Uani ? ?
 C(9)  .7897(3)  .1892(2)  .5594(5)  .047(3) Uani ? ?
 C(10)  .7936(4)  .0809(3)  .5289(5)  .071(3) Uani ? ?
 C(11)  .8394(3)  .1724(3)  .8717(5)  .051(3) Uani ? ?
 C(12)  .8254(3)  .2220(3) 1.0412(4)  .068(3) Uani ? ?
 H(1)  .9364  .5340  .7795  .0729 Uiso calc ?
 H(2)  .7649  .6005  .8058  .0721 Uiso calc ?
 H(3) 1.0242  .3196  .8401  .0857 Uiso calc ?
 H(4) 1.0052  .3008  .6424  .0857 Uiso calc ?
 H(5) 1.0547  .4007  .7049  .0857 Uiso calc ?
 H(6)  .5344  .5271  .6705  .0919 Uiso calc ?
 H(7)  .5720  .5842  .8361  .0919 Uiso calc ?
 H(8)  .5200  .4797  .8537  .0919 Uiso calc ?
 H(9)  .7713  .0670  .4124  .0852 Uiso calc ?
 H(10)  .8669  .0577  .5464  .0852 Uiso calc ?
 H(11)  .7453  .0485  .6082  .0852 Uiso calc ?
 H(12)  .8346  .1751 1.1327  .0815 Uiso calc ?
 H(13)  .7535  .2500 1.0478  .0815 Uiso calc ?
 H(14)  .8791  .2729 1.0527  .0815 Uiso calc ?
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
 O(1)  .114(2)  .055(2)  .0430(10)
 .012(2)  -.0070(10)
 -.0030(10)
 O(2)  .108(2)  .055(2)  .071(2)  .027(2)  -.002(2)  .0110(10)
 O(3)  .069(2)  .103(2)  .102(2)  -.004(2)  -.027(2)  -.004(2)
 O(4)  .062(2)  .083(2)  .139(3)  -.014(2)  .005(2)  .034(2)
 N(1)  .045(2)  .0320(10)
 .040(2)  .0010(10)
  -.0010(10)
 -.0020(10)
 N(2)  .048(2)  .057(2)  .078(3)  .008(2)  .005(2)  -.002(2)
 C(1)  .049(2)  .037(2)  .040(2)  .002(2)  .006(2)  .000(2)
 C(2)  .052(2)  .045(2)  .048(2)  -.008(2)  -.003(2)  -.001(2)
 C(3)  .073(3)  .042(2)  .068(3)  -.012(2)  -.002(2)  -.005(2)
 C(4)  .084(3)  .040(2)  .056(2)  .001(2)  -.007(2)  -.009(2)
 C(5)  .066(3)  .048(2)  .043(2)  .010(2)  .002(2)  -.003(2)
 C(6)  .045(2)  .040(2)  .046(2)  -.004(2)  .002(2)  .000(2)
 C(7)  .052(2)  .069(3)  .093(3)  -.005(2)  .001(2)  .004(2)
 C(8)  .087(3)  .062(2)  .081(3)  .028(2)  .005(3)  -.007(2)
 C(9)  .054(2)  .040(2)  .048(2)  .001(2)  .002(2)  -.003(2)
 C(10)  .093(3)  .047(2)  .073(3)  .002(2)  -.011(2)  -.011(2)
 C(11)  .051(2)  .050(2)  .053(2)  .000(2)  .004(2)  .007(2)
 C(12)  .081(3)  .077(3)  .045(2)  .007(2)  -.004(2)  .003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 O(1) C(9) ? ? 1.195(4) yes
 O(2) C(11) ? ? 1.197(4) yes
 O(3) N(2) ? ? 1.209(4) yes
 O(4) N(2) ? ? 1.209(4) yes
 N(1) C(1) ? ? 1.446(4) yes
 N(1) C(9) ? ? 1.400(4) yes
 N(1) C(11) ? ? 1.414(4) yes
 N(2) C(6) ? ? 1.470(4) yes
 C(1) C(2) ? ? 1.387(4) yes
 C(1) C(6) ? ? 1.392(4) yes
 C(2) C(3) ? ? 1.392(4) no
 C(2) C(7) ? ? 1.507(5) no
 C(3) C(4) ? ? 1.364(6) no
 C(4) C(5) ? ? 1.388(5) no
 C(5) C(6) ? ? 1.386(4) no
 C(5) C(8) ? ? 1.511(5) no
 C(9) C(10) ? ? 1.497(5) yes
 C(11) C(12) ? ? 1.485(5) yes