#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006274.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_2006274
_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 Br N3 S'
_[local]_cod_chemical_formula_sum_orig 'C14 H10 Br1 N3 S1'
_chemical_formula_structural  'C14 H10 Br1 N3 S1'
_chemical_formula_weight  332.22
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_h-m  'P 41 21 2'
_symmetry_space_group_name_hall  'P 43n 2nw'
_cell_length_a  9.5850(7)
_cell_length_b  9.5850(10)
_cell_length_c  29.939(4)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  90.000(8)
_cell_angle_gamma  90.000(8)
_cell_volume  2750.6(5)
_cell_formula_units_z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.60
_exptl_crystal_density_meas  'none'
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .026
_refine_ls_wR_factor_obs   .033
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
 Br  .15789(5)  .10979(4)  .230000(10)
  .05960(10)
  Uani ?
 S  -.00274(8)  -.00077(9)  .14709(3)  .0400(2) Uani ?
 N1  -.1164(3)  -.1507(3)  .05433(8)  .0393(7) Uani ?
 N2  -.1991(3)  -.0624(3)  .08000(9)  .0383(7) Uani ?
 N3  -.3542(3)  -.0818(3)  .01916(8)  .0368(7) Uani ?
 C1  .1487(4)  .0020(4)  .17790(10)
  .0418(9) Uani ?
 C2  .2528(4)  -.0744(4)  .16070(10)
   .0460(10)
  Uani ?
 C3  .2086(4)  -.1413(4)  .12080(10)
   .0460(10)
  Uani ?
 C4  .0739(3)  -.1110(4)  .10870(10)
   .0371(8) Uani ?
 C5  .0078(4)  -.1688(4)  .06980(10)
   .0395(9) Uani ?
 C6  -.3184(3)  -.0353(4)  .06070(10)
 .0366(8) Uani ?
 C7  -.4201(4)  .0484(4)  .08310(10)
   .0460(10)
  Uani ?
 C8  -.5473(4)  .0673(4)  .06580(10)
   .0520(10)
  Uani ?
 C9  -.5880(3)  .0069(4)  .02420(10)
   .0402(9) Uani ?
 C10  -.7219(4)  .0130(4)  .00640(10)
 .0500(10)
   Uani ?
 C11  -.7543(4)  -.0492(4)  -.03320(10)
   .0540(10)
  Uani ?
 C12  -.6513(4)  -.1201(4)  -.05680(10)
   .0510(10)
  Uani ?
 C13  -.5179(4)  -.1310(3)  -.04030(10)
   .0407(9) Uani ?
 C14  -.4865(3)  -.0679(3)  .00030(10)
  .0349(8) Uani ?
 H3n  -.296(4)  -.105(3)  .0050(10)
  .060(10)
   Uiso ?
 H2  .3433  -.0827  .1733  .0556 Uiso calc
 H3  .2670  -.2017  .1040  .0553 Uiso calc
 H5  .0646  -.2302  .0528  .0474 Uiso calc
 H7  -.3969  .0913  .1107  .0547 Uiso calc
 H8  -.6128  .1227  .0817  .0621 Uiso calc
 H10  -.7926  .0618  .0222  .0600 Uiso calc
 H11  -.8466  -.0442  -.0446  .0642 Uiso calc
 H12  -.6735  -.1615  -.0848  .0617 Uiso calc
 H13  -.4484  -.1808  -.0564  .0489 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
 Br  .0715(2)  .0632(2)  .0440(2)  -.0163(2)   .0000(2)  -.0168(2)
 S  .0370(4)  .0460(4)  .0369(4)  .0044(4)  .0007(4)  -.0062(3)
 N1  .0390(10)
  .047(2)  .0310(10)
  .0060(10) .0000(10)
   -.0040(10)
 N2  .0400(10)
  .044(2)  .0310(10)
  .0050(10)
  -.0020(10)
   -.0050(10)
 N3  .0330(10)
  .049(2)  .0290(10)
  .0030(10)
  .0020(10)
  .0010(10)
 C1  .050(2)  .046(2)  .030(2)  -.007(2)  -.002(2)  -.002(2)
 C2  .033(2)  .058(2)  .048(2)  -.001(2)  -.008(2)  -.003(2)
 C3  .043(2)  .047(2)  .048(2)  .010(2)  -.002(2)  -.008(2)
 C4  .038(2)  .041(2)  .0330(10)
  -.0010(10)
   .0030(10)
   .0020(10)
 C5  .040(2)  .043(2)  .035(2)  .006(2)  .004(2)  -.005(2)
 C6  .036(2)  .047(2)  .0270(10)
  .0010(10)
  -.0010(10)
   -.0030(10)
 C7  .049(2)  .054(2)  .034(2)  .009(2)  -.001(2)  -.008(2)
 C8  .055(2)  .056(2)  .044(2)  .021(2)  .008(2)  -.001(2)
 C9  .039(2)  .043(2)  .039(2)  .004(2)  .001(2)  .009(2)
 C10  .040(2)  .053(2)  .057(2)  .008(2)  .001(2)  .008(2)
 C11  .036(2)  .062(2)  .062(2)  .001(2)  -.013(2)  .013(2)
 C12  .061(2)  .049(2)  .043(2)  -.013(2)  -.017(2)  .009(2)
 C13  .045(2)  .038(2)  .038(2)  -.004(2)  -.003(2)  .002(2)
 C14  .033(2)  .041(2)  .0310(10)
   -.0010(10)
 .001(2)  .0080(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 Br C1 1.873(4) ?
 S C1 1.720(4) ?
 S C4 1.726(4) ?
 N1 N2 1.391(4) yes
 N1 C5 1.289(5) yes
 N2 C6 1.308(5) yes
 N3 C6 1.365(4) yes
 N3 C14 1.395(5) yes
 N3 H3n  .74(7) yes
 C1 C2 1.341(5) ?
 C2 C3 1.420(5) ?
 C3 C4 1.371(5) ?
 C4 C5 1.436(5) yes
 C6 C7 1.429(6) yes
 C7 C8 1.337(6) ?
 C8 C9 1.427(6) ?
 C9 C10 1.392(5) ?
 C9 C14 1.405(5) ?
 C10 C11 1.363(6) ?
 C11 C12 1.392(6) ?
 C12 C13 1.375(6) ?
 C13 C14 1.391(5) ?
_cod_database_code 2006274