#------------------------------------------------------------------------------
#$Date: 2010-03-18 15:49:01 +0000 (Thu, 18 Mar 2010) $
#$Revision: 1043 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101557.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_8101557
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
(E)-1-(methylthio)-1-(4'-methoxyphenylamino)-2-nitroethene
;
loop_
_publ_author_name
  'Cousson, Alain'
  'Coustard, Jean-Marie'
_chemical_formula_sum            'C10 H12 N2 O3 S'
_[local]_cod_chemical_formula_sum_orig 'C10 H12 N2 O3 S1'
_chemical_formula_weight  240.28
_chemical_melting_point  161\%C
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'X,Y,Z'
 '-X,-Y,-Z'
_cell_length_a  6.791(2)
_cell_angle_alpha  88.04(2)
_cell_length_b  8.114(2)
_cell_angle_beta  86.40(2)
_cell_length_c  10.311(3)
_cell_angle_gamma  84.87(2)
_cell_volume  564.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.41
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.0318
_refine_ls_wR_factor_obs  0.0306
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 S(1) 0.06695(6) 0.66188(5) 0.18186(4) 0.0478 1.0000 Uani
 C(1) 0.0667(2) 0.8769(2) 0.1830(1) 0.0385 1.0000 Uani
 C(2) 0.2025(2) 0.9591(2) 0.1051(1) 0.0399 1.0000 Uani
 C(3) 0.2492(3) 0.6040(2) 0.0551(2) 0.0573 1.0000 Uani
 C(4) -0.2112(2) 0.8758(2) 0.3479(1) 0.0424 1.0000 Uani
 C(5) -0.1593(2) 0.7867(2) 0.4585(2) 0.0524 1.0000 Uani
 C(6) -0.3034(2) 0.7208(2) 0.5413(2) 0.0532 1.0000 Uani
 C(7) -0.4994(2) 0.7489(2) 0.5130(2) 0.0461 1.0000 Uani
 C(8) -0.5509(2) 0.8381(2) 0.4018(2) 0.0511 1.0000 Uani
 C(9) -0.4074(2) 0.9008(2) 0.3189(2) 0.0481 1.0000 Uani
 C(10) -0.6121(3) 0.6025(3) 0.7037(2) 0.0645 1.0000 Uani
 N(1) -0.0668(2) 0.9535(2) 0.2654(1) 0.0460 1.0000 Uani
 N(2) 0.2124(2) 1.1264(2) 0.1056(1) 0.0453 1.0000 Uani
 O(1) -0.6549(2) 0.6960(2) 0.5888(1) 0.0605 1.0000 Uani
 O(2) 0.3506(2) 1.1870(2) 0.0404(2) 0.0614 1.0000 Uani
 O(3) 0.0876(2) 1.2193(1) 0.1707(1) 0.0564 1.0000 Uani
 H(1) -0.0666 1.0770 0.2699 0.079(2) 1.0000 Uiso
 H(2) 0.2993 0.8911 0.0448 0.079(2) 1.0000 Uiso
 H(5) -0.0139 0.7704 0.4793 0.079(2) 1.0000 Uiso
 H(6) -0.2651 0.6518 0.6223 0.079(2) 1.0000 Uiso
 H(8) -0.6959 0.8564 0.3814 0.079(2) 1.0000 Uiso
 H(9) -0.4449 0.9655 0.2363 0.079(2) 1.0000 Uiso
 H(31) 0.2622 0.4807 0.0452 0.079(2) 1.0000 Uiso
 H(32) 0.3817 0.6399 0.0748 0.079(2) 1.0000 Uiso
 H(33) 0.2104 0.6579 -0.0303 0.079(2) 1.0000 Uiso
 H(101) -0.7349 0.5695 0.7522 0.079(2) 1.0000 Uiso
 H(102) -0.5378 0.6684 0.7635 0.079(2) 1.0000 Uiso
 H(103) -0.5235 0.4980 0.6822 0.079(2) 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  S(1)  0.0535(2)  0.0450(2)  0.0545(2) -0.0007(2)  0.0153(2) -0.0156(2)
  C(1)  0.0334(7)  0.0459(8)  0.0378(7)  0.0019(6) -0.0009(6) -0.0057(6)
  C(2)  0.0377(7)  0.0383(8)  0.0444(8)  0.0033(6)  0.0033(6) -0.0040(6)
  C(3)  0.076(1)  0.0416(9)  0.069(1)  -0.0027(8)  0.029(1)  -0.0029(8)
  C(4)  0.0379(8)  0.0501(9)  0.0425(8) -0.0025(6)  0.0090(6) -0.0059(6)
  C(5)  0.0365(8)  0.076(1)  0.0519(9)  0.0065(8)  0.0034(7) -0.0024(7)
  C(6)  0.0489(9)  0.071(1)  0.0442(9)  0.0079(8)  0.0041(7) -0.0043(8)
  C(7)  0.0440(8)  0.058(1)  0.0437(8) -0.0064(7)  0.0105(6) -0.0138(7)
  C(8)  0.0362(8)  0.075(1)  0.0510(9)  0.0001(8) -0.0010(7) -0.0108(7)
  C(9)  0.0435(8)  0.060(1)  0.0428(8)  0.0009(7) -0.0002(6) -0.0068(7)
  C(10)  0.085(1)  0.077(1)  0.052(1)  0.0005(9)  0.022(1)  -0.026(1)
  N(1)  0.0424(7)  0.0487(8)  0.0506(7) -0.0006(6)  0.0121(6) -0.0055(6)
  N(2)  0.0414(7)  0.0423(7)  0.0546(8)  0.0057(6)  0.0059(6) -0.0034(5)
  O(1)  0.0514(7)  0.089(1)  0.0600(8)  0.0070(7)  0.0136(6) -0.0233(6)
  O(2)  0.0640(8)  0.0466(7)  0.106(1)  0.0113(7)  0.0349(7) -0.0116(6)
  O(3)  0.0616(7)  0.0424(6)  0.0727(8) -0.0015(5)  0.0174(6)  0.0005(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C1 . 1.745(2)  yes
S1 . C3 . 1.787(2)  yes
C1 . C2 . 1.385(2)  yes
C1 . N1 . 1.330(2)  yes
C2 . N2 . 1.366(2)  yes
C2 . H2 . 1.015(1)  yes
C3 . H31 . 1.005(2)  yes
C3 . H32 . 1.005(2)  yes
C3 . H33 . 1.010(2)  yes
C4 . C5 . 1.377(2)  yes
C4 . C9 . 1.380(2)  yes
C4 . N1 . 1.432(2)  yes
C5 . C6 . 1.390(2)  yes
C5 . H5 . 1.019(2)  yes
C6 . C7 . 1.378(2)  yes
C6 . H6 . 1.023(2)  yes
C7 . C8 . 1.382(2)  yes
C7 . O1 . 1.366(2)  yes
C8 . C9 . 1.376(2)  yes
C8 . H8 . 1.016(2)  yes
C9 . H9 . 1.019(2)  yes
C10 . O1 . 1.417(2)  yes
C10 . H101 . 0.998(2)  yes
C10 . H102 . 1.015(2)  yes
C10 . H103 . 1.017(2)  yes
N1 . H1 . 1.005(1)  yes
N2 . O2 . 1.247(2)  yes
N2 . O3 . 1.259(2)  yes
_cod_database_code 8101557