#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008090.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_2008090
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  119
_journal_page_last  120
_publ_section_title
;
2-(2-Pyrrolyl)benzothiazole
;
loop_
_publ_author_name
  'Davidovi\'c, Naka'
  'Matkovi\'c-\<Calogovi\'c, Dubravka'
  'Popovi\'c, Zora'
  'Fi\<ser-Jaki\'c, Lelja'
_chemical_formula_moiety  'C11 H8 N2 S'
_chemical_formula_sum  'C11 H8 N2 S'
_chemical_formula_weight  200.25
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P 43 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
  'x+1/2, -y+1/2, -z+1/4'
_cell_length_a  8.0916(9)
_cell_length_b  8.0916(9)
_cell_length_c  30.078(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1969.3(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.351
_exptl_crystal_density_meas  1.3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S 0.72097(11) 0.15897(10) 0.89129(2) 0.0678(3) Uani d . 1 . . S
  N1 0.6298(4) -0.0542(4) 1.01041(8) 0.0611(7) Uani d . 1 . . N
  N2 0.8803(3) -0.0475(3) 0.94143(8) 0.0525(7) Uani d . 1 . . N
  C1 0.6095(4) 0.0256(3) 0.97046(10) 0.0521(8) Uani d . 1 . . C
  C2 0.4828(5) -0.0627(5) 1.03121(12) 0.0706(10) Uani d . 1 . . C
  C3 0.3662(5) 0.0088(4) 1.00526(14) 0.0737(11) Uani d . 1 . . C
  C4 0.4456(5) 0.0661(4) 0.96704(13) 0.0670(11) Uani d . 1 . . C
  C5 0.7432(4) 0.0356(3) 0.93884(9) 0.0515(8) Uani d . 1 . . C
  C6 0.9787(4) -0.0186(4) 0.90404(10) 0.0512(8) Uani d . 1 . . C
  C7 1.1298(4) -0.0927(4) 0.89598(13) 0.0611(9) Uani d . 1 . . C
  C8 1.2084(5) -0.0642(5) 0.85616(14) 0.0724(10) Uani d . 1 . . C
  C9 1.1379(6) 0.0399(5) 0.82444(14) 0.0775(12) Uani d . 1 . . C
  C10 0.9907(5) 0.1170(5) 0.83248(12) 0.0698(10) Uani d . 1 . . C
  C11 0.9115(4) 0.0878(4) 0.87261(10) 0.0546(8) Uani d . 1 . . C
  H1 0.731(3) -0.074(3) 1.0198(8) 0.049(10) Uiso d . 1 . . H
  H2 0.465(4) -0.113(4) 1.0594(10) 0.099(13) Uiso d . 1 . . H
  H3 0.246(4) 0.028(4) 1.0125(10) 0.098(12) Uiso d . 1 . . H
  H4 0.401(4) 0.108(4) 0.9436(9) 0.075(12) Uiso d . 1 . . H
  H7 1.170(3) -0.169(3) 0.9159(8) 0.060(10) Uiso d . 1 . . H
  H8 1.307(3) -0.116(4) 0.8499(10) 0.080(11) Uiso d . 1 . . H
  H9 1.179(4) 0.050(3) 0.7980(10) 0.075(12) Uiso d . 1 . . H
  H10 0.938(4) 0.181(3) 0.8090(9) 0.085(12) Uiso d . 1 . . H
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 0.0809(7) 0.0579(5) 0.0644(5) 0.0138(5) -0.0119(5) 0.0130(5)
  N1 0.058(2) 0.073(2) 0.0524(18) 0.0102(16) -0.0073(18) 0.0053(16)
  N2 0.0575(17) 0.0518(16) 0.0484(15) 0.0064(15) -0.0089(15) 0.0033(13)
  C1 0.061(2) 0.0476(19) 0.0481(18) 0.0018(19) -0.0115(19) 0.0007(17)
  C2 0.071(3) 0.084(3) 0.057(2) 0.009(2) 0.004(3) 0.007(2)
  C3 0.059(3) 0.079(3) 0.083(3) 0.006(2) -0.001(3) 0.001(2)
  C4 0.061(3) 0.073(3) 0.067(2) 0.013(2) -0.015(2) 0.009(2)
  C5 0.068(2) 0.0411(18) 0.0456(19) -0.0016(18) -0.018(2) -0.0022(16)
  C6 0.058(2) 0.0423(18) 0.0530(19) -0.0052(17) -0.0109(19) 0.0005(18)
  C7 0.061(2) 0.063(2) 0.060(2) 0.003(2) -0.010(2) 0.002(2)
  C8 0.065(3) 0.075(3) 0.077(3) -0.006(2) 0.006(3) -0.007(2)
  C9 0.088(3) 0.081(3) 0.064(3) -0.020(2) 0.009(3) 0.001(3)
  C10 0.088(3) 0.057(2) 0.064(2) -0.012(2) -0.003(3) 0.008(2)
  C11 0.063(2) 0.0457(19) 0.0549(18) -0.0077(16) -0.0096(19) 0.0039(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S C11 . 1.739(3) yes
  S C5 . 1.754(3) yes
  N1 C2 . 1.346(4) yes
  N1 C1 . 1.374(3) yes
  N1 H1 . 0.88(2) no
  N2 C5 . 1.299(3) yes
  N2 C6 . 1.398(3) yes
  C1 C4 . 1.370(4) yes
  C1 C5 . 1.443(4) yes
  C2 C3 . 1.354(5) yes
  C2 H2 . 0.95(3) no
  C3 C4 . 1.396(5) yes
  C3 H3 . 1.01(3) no
  C4 H4 . 0.86(3) no
  C6 C7 . 1.383(4) yes
  C6 C11 . 1.390(4) yes
  C7 C8 . 1.375(5) yes
  C7 H7 . 0.92(2) no
  C8 C9 . 1.395(5) yes
  C8 H8 . 0.92(3) no
  C9 C10 . 1.366(5) yes
  C9 H9 . 0.86(3) no
  C10 C11 . 1.387(4) yes
  C10 H10 . 0.97(3) no
_cod_database_code 2008090