#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006272.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_2006272
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_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  'C14 H11 N3 S1'
_chemical_formula_structural  'C14 H11 N3 S1'
_chemical_formula_weight  253.32
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'
_cell_length_a  11.1880(10)
_cell_length_b  4.7460(10)
_cell_length_c  23.012(2)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  92.050(10)
_cell_angle_gamma  90.000(10)
_cell_volume  1221.1(3)
_cell_formula_units_z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.38
_exptl_crystal_density_meas  'none'
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .039
_refine_ls_wR_factor_obs   .048
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
 S1  .19804(6)  .5593(2)  .40592(3)  .0637(2) Uani ?
 N1  .3287(2)  .1791(4)  .32683(8)  .0426(5) Uani ?
 N2  .3778(2)  -.0015(4)  .28851(8)  .0436(5) Uani ?
 N3  .35070(10)
   -.3334(4)  .21666(8)  .0375(5) Uani ?
 C1  .2163(3)  .7879(6)  .46250(10)
  .0653(8) Uani ?
 C2  .3310(3)  .8220(6)  .47850(10)
  .0614(8) Uani ?
 C3  .4080(2)  .6613(6)  .44490(10)
  .0516(7) Uani ?
 C4  .3494(2)  .5051(5)  .40350(10)
  .0414(6) Uani ?
 C5  .3988(2)  .3141(5)  .36180(10)
  .0436(6) Uani ?
 C6  .3018(2)  -.1438(5)  .25046(9)  .0376(6) Uani ?
 C7  .1781(2)  -.0805(6)  .24850(10)
   .0481(6) Uani ?
 C8  .1065(2)  -.2060(6)  .20840(10)
   .0509(7) Uani ?
 C9  .1533(2)  -.4077(5)  .17000(10)
   .0428(6) Uani ?
 C10  .0832(2)  -.5454(6)  .12690(10)
 .0553(7) Uani ?
 C11  .1333(2)  -.7416(6)  .09190(10)
 .0587(8) Uani ?
 C12  .2543(2)  -.8059(6)  .09900(10)
 .0549(7) Uani ?
 C13  .3247(2)  -.6730(5)  .14010(10)
 .0464(6) Uani ?
 C14  .2766(2)  -.4671(5)  .17661(9)  .0383(6) Uani ?
 H1  .147(2)  .852(6)  .4790(10)
  .087(9) Uiso ?
 H2n  .452(2)  .002(5)  .2834(8)  .057(7) Uiso ?
 H2  .351(2)  .942(6)  .5080(10)
  .078(8) Uiso ?
 H3  .485(2)  .666(5)  .4522(9)  .068(8) Uiso ?
 H5  .488(2)  .297(5)  .3608(9)  .052(6) Uiso ?
 H7  .152(2)  .049(5)  .2735(8)  .047(6) Uiso ?
 H8  .027(2)  -.163(5)  .2051(9)  .061(7) Uiso ?
 H10  .001(2)  -.503(5)  .1250(10)
 .065(7) Uiso ?
 H11  .086(2)  -.835(6)  .0620(10)
 .071(8) Uiso ?
 H12  .286(2)  -.926(5)  .0768(8)  .053(6) Uiso ?
 H13  .404(2)  -.717(5)  .1461(9)  .061(7) 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 S1  .0516(3)  .0657(4)  .0735(4)  .0131(4)  -.0004(3)  -.0153(4)
 N1  .0470(10)
  .0360(10)
  .0450(10)
  .0032(9)  .0034(8)  -.0030(10)
 N2  .0396(9)  .0430(10)
   .0480(10)
   .0011(9)  .0039(8)  -.0080(9)
 N3  .0380(9)  .0330(10)
   .0418(9)  .0005(8)  .0039(8)  .0013(9)
 C1  .079(2)  .055(2)  .062(2)  .0150(10)
  .0160(10)
  -.0060(10)
 C2  .091(2)  .047(2)  .0460(10)
  -.0060(10)
   .0080(10)
   -.0080(10)
 C3  .0580(10)
  .052(2)  .0460(10)
  -.0070(10)
   .0030(10)
   -.0010(10)
 C4  .0480(10)
  .0350(10)
  .0410(10)
  .0020(10)
  .0020(10)
  .0030(10)
 C5  .0420(10)
  .0400(10)
  .0480(10)
  .0010(10)
  .0030(10)
  .0030(10)
 C6  .0390(10)
  .0310(10)
  .0430(10)
  -.0011(9)  .0056(9)  .0050(10)
 C7  .0390(10)
  .0460(10)
  .0600(10)
  .0020(10)
  .0090(10)
  -.0100(10)
 C8  .0330(10)
  .0490(10)
  .070(2)  -.0010(10)
   .0050(10)
   -.0010(10)
 C9  .0420(10)
  .0360(10)
  .0510(10)
  -.0060(10)
   .0030(10)
   .0030(10)
 C10  .0470(10)
   .052(2)  .067(2)  -.0090(10)
 -.0040(10)
  -.0020(10)
 C11  .0640(10)
   .056(2)  .0560(10)
   -.0190(10)
 -.0060(10)
  -.0050(10)
 C12  .0680(10)
   .0460(10)
   .0520(10)
   -.0060(10)
 .0120(10)
 -.0080(10)
 C13  .0480(10)
   .0420(10)
   .0500(10)
   -.0010(10)
 .0060(10)
 -.0020(10)
 C14  .0400(10)
   .0330(10)
   .0420(10)
   -.0040(10)
 .0062(9)  .0050(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 S1 C1 1.701(3) ?
 S1 C4 1.716(2) ?
 N1 N2 1.360(3) yes
 N1 C5 1.275(3) yes
 N2 C6 1.376(3) yes
 N2 H2n  .85(3) yes
 N3 C6 1.321(3) yes
 N3 C14 1.373(3) yes
 C1 C2 1.333(4) ?
 C1 H1  .93(3) ?
 C2 C3 1.403(4) ?
 C2 H2  .90(3) ?
 C3 C4 1.357(4) ?
 C3 H3  .87(3) ?
 C4 C5 1.445(3) yes
 C5 H5 1.00(2) ?
 C6 C7 1.416(3) yes
 C7 C8 1.340(4) ?
 C7 H7  .90(3) ?
 C8 C9 1.415(4) ?
 C8 H8  .91(3) ?
 C9 C10 1.404(4) ?
 C9 C14 1.412(3) ?
 C10 C11 1.364(4) ?
 C10 H10  .94(3) ?
 C11 C12 1.392(4) ?
 C11 H11  .96(3) ?
 C12 C13 1.364(4) ?
 C12 H12  .85(3) ?
 C13 C14 1.407(3) ?
 C13 H13  .92(3) ?