#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006275.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_2006275
_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            'C14 H10 Cl N3 S'
_[local]_cod_chemical_formula_sum_orig 'C14 H10 Cl1 N3 S1'
_chemical_formula_structural  'C14 H10 Cl1 N3 S1'
_chemical_formula_weight  287.77
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_h-m  'P 21 21 21'
_symmetry_space_group_name_hall  'P 2ac 2ab'
_cell_length_a  4.6689(8)
_cell_length_b  11.6030(10)
_cell_length_c  23.744(2)
_cell_angle_alpha  90.000(8)
_cell_angle_beta  90.000(10)
_cell_angle_gamma  90.000(10)
_cell_volume  1286.3(3)
_cell_formula_units_z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.49
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .027
_refine_ls_wR_factor_obs   .038
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
 Cl  -.9043(2)  -.15314(6)  .74016(3)  .0618(2) Uani ?
 S  -.5302(2)  -.04750(5)  .65314(3)  .0442(2) Uani ?
 N1  -.1458(5)  .0833(2)  .57763(8)  .0367(5) Uani ?
 N2  .0356(5)  .1315(2)  .53941(8)  .0371(5) Uani ?
 N3  .3733(4)  .1075(2)  .46997(8)  .0328(4) Uani ?
 C1  -.7536(6)  -.0333(2)  .71000(10)
 .0408(6) Uani ?
 C2  -.7877(6)  .0766(2)  .72660(10)
   .0450(7) Uani ?
 C3  -.6292(6)  .1528(2)  .69290(10)
   .0425(6) Uani ?
 C4  -.4773(6)  .1003(2)  .65150(10)
   .0360(6) Uani ?
 C5  -.2852(5)  .1493(2)  .61040(10)
   .0372(6) Uani ?
 C6  .1862(5)  .0592(2)  .50446(9)  .0324(5) Uani ?
 C7  .1366(6)  -.0621(2)  .50670(10)
   .0410(6) Uani ?
 C8  .2750(6)  -.1307(2)  .47060(10)
   .0443(6) Uani ?
 C9  .4727(6)  -.0844(2)  .43150(10)
   .0374(6) Uani ?
 C10  .6224(7)  -.1506(2)  .39140(10)
 .0483(7) Uani ?
 C11  .8127(7)  -.1010(3)  .35580(10)
 .0523(8) Uani ?
 C12  .8599(6)  .0175(3)  .35790(10)
   .0498(7) Uani ?
 C13  .7153(6)  .0852(2)  .39560(10)
   .0415(6) Uani ?
 C14  .5170(5)  .0369(2)  .43350(9)  .0332(5) Uani ?
 H2n  .014(6)  .206(2)  .5340(10)
   .054(8) Uiso ?
 H2  -.9045  .0997  .7574  .0540 Uiso calc
 H3  -.6285  .2339  .6985  .0509 Uiso calc
 H5  -.2629  .2305  .6079  .0447 Uiso calc
 H7  .0071  -.0936  .5334  .0492 Uiso calc
 H8  .2402  -.2113  .4711  .0532 Uiso calc
 H10  .5894  -.2313  .3893  .0580 Uiso calc
 H11  .9140  -.1471  .3294  .0628 Uiso calc
 H12  .9939  .0517  .3329  .0597 Uiso calc
 H13  .7493  .1659  .3963  .0498 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
 Cl  .0689(5)  .0498(3)  .0669(4)  -.0113(4)  .0116(4)  .0141(3)
 S  .0499(3)  .0350(3)  .0477(3)  .0003(3)  .0088(3)  -.0020(3)
 N1  .0330(10)
  .0390(10)
  .0381(9)  -.0010(10)
 .0010(10)
 .0033(9)
 N2  .0370(10)
  .0316(9)  .0420(10)
   .0000(10)
   .0060(10)
   .0053(8)
 N3  .0310(10)
  .0300(8)  .0377(9)  -.0023(9)  -.0025(9)  .0027(8)
 C1  .0370(10)
  .0420(10)
  .0430(10)
  -.0010(10)
   .0000(10)
   .0060(10)
 C2  .0440(10)
  .0490(10)
  .0420(10)
  .0040(10)
  .0080(10) .0000(10)
 C3  .0460(10)
  .0360(10)
  .0460(10)
  .0010(10)
  .0040(10)
  -.0040(10)
 C4  .0320(10)
  .0360(10)
  .0390(10)
  .0030(10)
  -.0020(10)
   .0020(10)
 C5  .0350(10)
  .0330(10)
  .0440(10)
  .0020(10)
  -.0010(10)
   .0050(10)
 C6  .0310(10)
  .0320(10)
  .0350(10)
  .0010(10)
  -.0070(10)
   .0020(10)
 C7  .0410(10)
  .0330(10)
  .0490(10)
  -.0040(10)
   .0060(10)
   .0100(10)
 C8  .0470(10)
  .0300(10)
  .0570(10)
  -.0010(10)
   .0040(10)
   .0040(10)
 C9  .0360(10)
  .0350(10)
  .0410(10)
  .0030(10)
  -.0040(10)
   -.0020(10)
 C10  .0510(10)
   .0400(10)
   .0540(10)
   .0050(10)
   -.0010(10)
 -.0090(10)
 C11  .048(2)  .060(2)  .0490(10)
   .0050(10)
   .0040(10)
   -.0110(10)
 C12  .0450(10)
   .060(2)  .0450(10)
   -.0030(10)
 .0080(10)
 .0030(10)
 C13  .0390(10)
   .0400(10)
   .0450(10)
   -.0020(10)
 .0030(10)
 .0020(10)
 C14  .0280(10)
   .0360(10)
   .0360(10)
   .0020(10)
   -.0060(10)
 .0020(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 Cl C1 1.716(3) ?
 S C1 1.714(3) ?
 S C4 1.733(3) ?
 N1 N2 1.362(3) yes
 N1 C5 1.271(3) yes
 N2 C6 1.374(3) yes
 N2 H2n  .88(5) yes
 N3 C6 1.322(3) yes
 N3 C14 1.368(3) yes
 C1 C2 1.344(4) ?
 C2 C3 1.405(4) ?
 C3 C4 1.356(4) ?
 C4 C5 1.442(4) yes
 C6 C7 1.427(4) yes
 C7 C8 1.336(4) ?
 C8 C9 1.414(4) ?
 C9 C10 1.409(4) ?
 C9 C14 1.423(4) ?
 C10 C11 1.355(5) ?
 C11 C12 1.393(5) ?
 C12 C13 1.370(4) ?
 C13 C14 1.407(4) ?
_cod_database_code 2006275