#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006273.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_2006273
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  973
_journal_page_last  979
_publ_section_title
;
Isomerism/Tautomerism in Hydrazones Derived from Thiophenaldehydes and
2-Hydrazinoquinoline
;
loop_
_publ_author_name
 'Mague, Joel T.'
 'Vang, Sue'
 'Berge, Douglas G.'
 'Wacholtz, William F.'
_chemical_formula_sum            'C15 H13 N3 S'
_[local]_cod_chemical_formula_sum_orig 'C15 H13 N3 S1'
_chemical_formula_structural  'C15 H13 N3 S1'
_chemical_formula_weight  267.35
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_h-m  'P 43 21 2'
_symmetry_space_group_name_hall  'P 41n 2abw'
_cell_length_a  9.8543(7)
_cell_length_b  9.854(2)
_cell_length_c  28.457(4)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  90.000(9)
_cell_angle_gamma  90.000(9)
_cell_volume  2763.30(10)
_cell_formula_units_z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.29
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .037
_refine_ls_wR_factor_obs   .043
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
 S  .94570(10)
  .00390(10)
   .58096(4)  .0926(3) Uani ?
 N1 1.0955(3)  -.1359(3)  .65611(9)  .0592(8) Uani ?
 N2 1.1507(3)  -.2110(3)  .69160(10)
   .0702(8) Uani ?
 N3 1.1520(3)  -.3936(3)  .73991(9)  .0594(8) Uani ?
 C1  .9425(4)  .1423(4)  .5464(2)  .0960(10)
 Uani ?
 C2 1.0386(4)  .2321(4)  .55750(10)
  .0930(10)
 Uani ?
 C3 1.1190(4)  .1903(3)  .59570(10)
  .0740(10)
 Uani ?
 C4 1.0807(3)  .0647(3)  .61270(10)
  .0581(9) Uani ?
 C5 1.1412(3)  -.0147(3)  .65010(10)
   .0582(9) Uani ?
 C6 1.1049(3)  -.3398(3)  .70080(10)
   .0555(9) Uani ?
 C7 1.0128(4)  -.4063(3)  .67080(10)
   .0730(10)
  Uani ?
 C8  .9761(4)  -.5333(3)  .68150(10)
   .0860(10)
  Uani ?
 C9 1.0278(3)  -.5989(3)  .72170(10)
   .0610(10)
  Uani ?
 C10  .9942(4)  -.7318(4)  .73490(10)
 .0860(10)
   Uani ?
 C11 1.0452(4)  -.7889(4)  .77470(10)
 .0830(10)
   Uani ?
 C12 1.1305(4)  -.7137(4)  .80350(10)
 .0780(10)
   Uani ?
 C13 1.1646(3)  -.5841(4)  .79190(10)
 .0680(10)
   Uani ?
 C14 1.1149(3)  -.5235(3)  .75060(10)
 .0532(9) Uani ?
 C15 1.2520(4)  .0469(4)  .67930(10)
   .0820(10)
  Uani ?
 H2n 1.210(2)  -.189(2)  .7090(8)  .049(8) Uiso ?
 H15a 1.2323  .0340  .7117  .0984 Uiso calc
 H15b 1.3359  .0044  .6719  .0984 Uiso calc
 H15c 1.2580  .1412  .6727  .0984 Uiso calc
 H1  .8792  .1552  .5216  .1150 Uiso calc
 H2 1.0513  .3156  .5414  .1112 Uiso calc
 H3 1.1914  .2424  .6084  .0887 Uiso calc
 H7  .9777  -.3622  .6437  .0879 Uiso calc
 H8  .9142  -.5800  .6617  .1034 Uiso calc
 H10  .9344  -.7831  .7157  .1033 Uiso calc
 H11 1.0227  -.8797  .7827  .0990 Uiso calc
 H12 1.1652  -.7529  .8315  .0937 Uiso calc
 H13 1.2230  -.5338  .8120  .0817 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
 S  .0990(6)  .0731(5)  .1058(7)  .0004(6)  -.0253(6)  -.0010(6)
 N1  .062(2)  .0610(10)
  .055(2)  -.0050(10)
   .0040(10)
   .0010(10)
 N2  .082(2)  .064(2)  .064(2)  -.0220(10)
   -.015(2)  .0090(10)
 N3  .064(2)  .064(2)  .0490(10)
  -.0190(10)
   -.0010(10)
 .0040(10)
 C1  .105(3)  .078(2)  .104(3)  .028(2)  -.024(3)  .009(2)
 C2  .092(3)  .069(2)  .117(3)  .024(2)  .014(3)  .035(2)
 C3  .062(2)  .060(2)  .100(3)  .004(2)  -.005(2)  .015(2)
 C4  .055(2)  .060(2)  .059(2)  .006(2)  .012(2)  -.005(2)
 C5  .060(2)  .058(2)  .056(2)  -.006(2)  .011(2)  -.004(2)
 C6  .060(2)  .059(2)  .048(2)  -.009(2)  .001(2)  -.001(2)
 C7  .085(2)  .077(2)  .057(2)  -.019(2)  -.018(2)  .008(2)
 C8  .102(3)  .077(2)  .080(2)  -.035(2)  -.026(2)  .007(2)
 C9  .057(2)  .055(2)  .071(2)  -.012(2)  .003(2)  .005(2)
 C10  .089(3)  .072(2)  .097(3)  -.027(2)  -.017(2)  .004(2)
 C11  .081(3)  .068(2)  .099(3)  -.009(2)  -.004(2)  .020(2)
 C12  .066(2)  .089(2)  .079(2)  -.002(2)  -.004(2)  .028(2)
 C13  .065(2)  .082(2)  .057(2)  -.014(2)  -.006(2)  .010(2)
 C14  .050(2)  .062(2)  .048(2)  -.009(2)  .0090(10)
 .001(2)
 C15  .089(2)  .072(2)  .085(3)  -.020(2)  -.009(2)  .005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 S C1 1.682(5) ?
 S C4 1.716(4) ?
 N1 N2 1.366(4) yes
 N1 C5 1.287(4) yes
 N2 C6 1.372(4) yes
 N2 H2n  .80(6) yes
 N3 C6 1.317(5) yes
 N3 C14 1.365(4) yes
 C1 C2 1.334(6) ?
 C2 C3 1.407(6) ?
 C3 C4 1.381(5) ?
 C4 C5 1.450(5) yes
 C5 C15 1.499(5) ?
 C6 C7 1.408(5) yes
 C7 C8 1.338(5) ?
 C8 C9 1.410(6) ?
 C9 C10 1.402(6) ?
 C9 C14 1.402(5) ?
 C10 C11 1.360(6) ?
 C11 C12 1.389(6) ?
 C12 C13 1.361(5) ?
 C13 C14 1.406(5) ?