#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012930.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_2012930
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o545
_journal_page_last  o548
_publ_section_title
;
Orthorhombic polymorphs of two trans-4-aminoazoxybenzenes
;
loop_
_publ_author_name
  'Ejsmont, Krzysztof'
  "Broda, Ma\/lgorzata"
  "Doma\'nski, Andrzej"
  "Kyzio\/l, Janusz B."
  'Zaleski, Jacek'
_chemical_formula_moiety  'C12 H11 N3 O'
_chemical_formula_sum  'C12 H11 N3 O'
_chemical_formula_weight  213.24
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  12.058(2)
_cell_length_b  7.0540(10)
_cell_length_c  24.398(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2075.2(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  90.0(2)
_exptl_crystal_density_diffrn  1.365
_diffrn_ambient_temperature  90.00(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 1.03622(10) 0.22089(19) 0.58438(6) 0.0256(4) Uani d . 1 . . N
  N2 0.93829(11) 0.20682(19) 0.60288(6) 0.0262(3) Uani d . 1 . . N
  O1 1.12684(9) 0.21446(17) 0.61182(5) 0.0303(3) Uani d . 1 . . O
  C1 0.92224(13) 0.1715(2) 0.65905(6) 0.0234(4) Uani d . 1 . . C
  C2 0.99093(14) 0.0673(2) 0.69493(6) 0.0240(4) Uani d . 1 . . C
  C3 0.95795(13) 0.0352(2) 0.74829(7) 0.0231(4) Uani d . 1 . . C
  C4 0.85716(13) 0.1060(2) 0.76819(6) 0.0223(4) Uani d . 1 . . C
  C5 0.78915(13) 0.2084(2) 0.73222(7) 0.0245(4) Uani d . 1 . . C
  C6 0.82079(13) 0.2373(2) 0.67901(7) 0.0245(4) Uani d . 1 . . C
  N3 0.82633(13) 0.0769(2) 0.82143(6) 0.0307(4) Uani d . 1 . . N
  C1' 1.04477(13) 0.2524(2) 0.52500(7) 0.0243(4) Uani d . 1 . . C
  C2' 1.14561(15) 0.3095(3) 0.50438(7) 0.0357(5) Uani d . 1 . . C
  C3' 1.15634(15) 0.3386(3) 0.44821(7) 0.0388(5) Uani d . 1 . . C
  C4' 1.06694(14) 0.3096(2) 0.41366(7) 0.0297(4) Uani d . 1 . . C
  C5' 0.96671(15) 0.2527(3) 0.43516(8) 0.0335(4) Uani d . 1 . . C
  C6' 0.95509(15) 0.2239(3) 0.49113(8) 0.0323(4) Uani d . 1 . . C
  H2 1.0605(14) 0.016(2) 0.6830(6) 0.026(4) Uiso d . 1 . . H
  H3 1.0023(14) -0.035(3) 0.7718(7) 0.024(4) Uiso d . 1 . . H
  H5 0.7162(15) 0.255(3) 0.7450(7) 0.030(5) Uiso d . 1 . . H
  H6 0.7736(14) 0.311(3) 0.6540(7) 0.030(4) Uiso d . 1 . . H
  H31 0.8538(16) -0.024(3) 0.8408(9) 0.048(6) Uiso d . 1 . . H
  H32 0.7525(18) 0.107(3) 0.8322(8) 0.056(6) Uiso d . 1 . . H
  H2' 1.2060(17) 0.326(3) 0.5304(8) 0.044(6) Uiso d . 1 . . H
  H3' 1.2311(18) 0.380(3) 0.4342(8) 0.054(6) Uiso d . 1 . . H
  H4' 1.0720(10) 0.3304(19) 0.3713(6) 0.003(3) Uiso d . 1 . . H
  H5' 0.9041(16) 0.236(3) 0.4108(8) 0.044(6) Uiso d . 1 . . H
  H6' 0.8879(18) 0.187(3) 0.5065(8) 0.048(6) Uiso d . 1 . . H
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
  N1 0.0211(7) 0.0266(7) 0.0289(8) 0.0023(6) -0.0026(5) -0.0027(6)
  N2 0.0244(7) 0.0260(7) 0.0279(8) 0.0017(6) -0.0008(6) 0.0004(6)
  O1 0.0188(6) 0.0454(7) 0.0265(6) -0.0024(5) -0.0061(5) 0.0034(5)
  C1 0.0288(9) 0.0210(8) 0.0199(8) -0.0033(7) -0.0025(6) -0.0013(6)
  C2 0.0226(9) 0.0230(8) 0.0264(9) 0.0021(7) 0.0015(6) -0.0017(7)
  C3 0.0237(8) 0.0209(8) 0.0243(8) 0.0014(7) -0.0040(6) 0.0017(7)
  C4 0.0246(8) 0.0202(8) 0.0220(8) -0.0034(7) -0.0003(6) -0.0034(6)
  C5 0.0208(8) 0.0207(8) 0.0316(9) 0.0013(7) -0.0019(6) -0.0040(7)
  C6 0.0248(9) 0.0208(8) 0.0276(9) 0.0007(7) -0.0061(7) -0.0011(7)
  N3 0.0312(9) 0.0360(9) 0.0247(8) 0.0040(7) 0.0033(6) 0.0000(7)
  C1' 0.0290(9) 0.0226(8) 0.0210(8) 0.0057(7) 0.0008(6) 0.0004(6)
  C2' 0.0260(9) 0.0566(12) 0.0243(9) 0.0018(8) -0.0010(7) -0.0027(8)
  C3' 0.0295(10) 0.0593(13) 0.0273(10) -0.0007(9) 0.0058(7) 0.0004(9)
  C4' 0.0357(10) 0.0313(9) 0.0221(9) 0.0080(7) 0.0002(7) -0.0011(7)
  C5' 0.0320(10) 0.0375(10) 0.0306(10) 0.0028(8) -0.0068(8) 0.0007(8)
  C6' 0.0267(10) 0.0391(11) 0.0306(10) -0.0014(8) 0.0009(7) 0.0052(8)
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
  N1 N2 . 1.268(2) y
  N1 O1 . 1.282(2) y
  N1 C1' . 1.469(2) y
  N2 C1 . 1.406(2) y
  C1 C6 . 1.396(2) ?
  C1 C2 . 1.412(2) ?
  C2 C3 . 1.380(2) ?
  C2 H2 . 0.96(2) ?
  C3 C4 . 1.401(2) ?
  C3 H3 . 0.93(2) ?
  C4 N3 . 1.367(2) y
  C4 C5 . 1.402(2) ?
  C5 C6 . 1.368(2) ?
  C5 H5 . 0.99(2) ?
  C6 H6 . 0.98(2) ?
  N3 H31 . 0.92(2) ?
  N3 H32 . 0.95(2) ?
  C1' C6' . 1.376(2) ?
  C1' C2' . 1.376(2) ?
  C2' C3' . 1.392(2) ?
  C2' H2' . 0.97(2) ?
  C3' C4' . 1.384(2) ?
  C3' H3' . 1.01(2) ?
  C4' C5' . 1.377(3) ?
  C4' H4' . 1.050(10)
  ?
  C5' C6' . 1.388(3) ?
  C5' H5' . 0.97(2) ?
  C6' H6' . 0.93(2) ?
_cod_database_code 2012930