#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008171.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_2008171
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  220
_journal_page_last  222
_publ_section_title
;
1-(tert-Butyl)-3-(2-pyridyl)thiourea
;
loop_
_publ_author_name
  "Angelova, Olyana"
  "Kossev, Krasimir"
  "Atanasov, Vladimir"
_chemical_formula_moiety  "C10 H15 N3 S"
_chemical_formula_sum  "C10 H15 N3 S"
_chemical_formula_iupac  "(C H3)3 C N H C S N H (C5 N H4)"
_chemical_formula_weight  209.31
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  "P 21/n"
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2+x,1/2-y,1/2+z
  -x,-y,-z
  1/2-x,1/2+y,1/2-z
_cell_length_a  10.118(2)
_cell_length_b  9.705(3)
_cell_length_c  11.919(3)
_cell_angle_alpha  90
_cell_angle_beta  97.320(10)
_cell_angle_gamma  90
_cell_volume  1160.9(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.1976
_diffrn_ambient_temperature  292(2)
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 0.08447(6) 0.20162(4) 0.53382(4) 0.07186(19) Uani d . 1 . . S
  N1 -0.11326(15) 0.08485(14) 0.84776(11) 0.0623(3) Uani d . 1 . . N
  N2 -0.04964(13) 0.05725(12) 0.66669(10) 0.0540(3) Uani d . 1 . . N
  H2 -0.0637 0.0080 0.6064 0.065 Uiso calc R 1 . . H
  N3 0.02642(14) 0.26522(12) 0.74158(11) 0.0555(3) Uani d . 1 . . N
  H3 -0.0158 0.2399 0.7963 0.067 Uiso calc R 1 . . H
  C1 0.01860(16) 0.17853(14) 0.65518(12) 0.0508(3) Uani d . 1 . . C
  C2 -0.09937(14) 0.00217(15) 0.76111(12) 0.0505(3) Uani d . 1 . . C
  C3 -0.13289(18) -0.13720(17) 0.76051(15) 0.0636(4) Uani d . 1 . . C
  H3A -0.1221 -0.1939 0.6974 0.076 Uiso calc R 1 . . H
  C4 -0.18194(19) -0.19021(18) 0.85379(17) 0.0711(5) Uani d . 1 . . C
  H4 -0.2059 -0.2847 0.8559 0.085 Uiso calc R 1 . . H
  C5 -0.19614(19) -0.1058(2) 0.94410(16) 0.0736(5) Uani d . 1 . . C
  H5 -0.2294 -0.1410 1.0094 0.088 Uiso calc R 1 . . H
  C6 -0.1613(2) 0.0297(2) 0.93782(15) 0.0727(5) Uani d . 1 . . C
  H6 -0.1716 0.0879 1.0002 0.087 Uiso calc R 1 . . H
  C7 0.09677(18) 0.39925(15) 0.75865(13) 0.0585(4) Uani d . 1 . . C
  C8 0.0436(2) 0.50276(18) 0.66897(18) 0.0818(6) Uani d . 1 . . C
  H81 -0.0497 0.5134 0.6692 0.098 Uiso calc R 1 . . H
  H82 0.0607 0.4709 0.5968 0.098 Uiso calc R 1 . . H
  H83 0.0866 0.5890 0.6846 0.098 Uiso calc R 1 . . H
  C9 0.0656(3) 0.4495(2) 0.87355(17) 0.0872(6) Uani d . 1 . . C
  H91 -0.0279 0.4617 0.8712 0.105 Uiso calc R 1 . . H
  H92 0.1095 0.5348 0.8912 0.105 Uiso calc R 1 . . H
  H93 0.0957 0.3833 0.9298 0.105 Uiso calc R 1 . . H
  C10 0.2456(2) 0.3792(2) 0.7610(2) 0.0854(6) Uani d . 1 . . C
  H101 0.2764 0.3140 0.8178 0.102 Uiso calc R 1 . . H
  H102 0.2899 0.4646 0.7772 0.102 Uiso calc R 1 . . H
  H103 0.2639 0.3465 0.6895 0.102 Uiso calc R 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 0.1152(4) 0.0534(3) 0.0520(2) -0.0195(2) 0.0301(2) -0.00380(16)
  N1 0.0775(9) 0.0539(7) 0.0595(7) -0.0009(6) 0.0241(6) 0.0002(6)
  N2 0.0725(8) 0.0425(6) 0.0488(6) -0.0052(5) 0.0148(5) -0.0026(5)
  N3 0.0768(8) 0.0428(6) 0.0495(6) -0.0061(6) 0.0175(6) -0.0019(5)
  C1 0.0653(8) 0.0404(7) 0.0476(7) 0.0005(6) 0.0105(6) 0.0021(5)
  C2 0.0535(7) 0.0471(7) 0.0520(7) 0.0002(6) 0.0110(6) 0.0028(6)
  C3 0.0793(11) 0.0505(8) 0.0628(9) -0.0090(7) 0.0160(8) 0.0009(7)
  C4 0.0812(12) 0.0586(10) 0.0756(11) -0.0144(8) 0.0183(9) 0.0109(8)
  C5 0.0777(11) 0.0781(12) 0.0695(11) -0.0074(9) 0.0267(9) 0.0163(9)
  C6 0.0872(12) 0.0735(11) 0.0631(10) 0.0006(9) 0.0314(9) 0.0001(8)
  C7 0.0777(10) 0.0438(7) 0.0536(8) -0.0074(7) 0.0074(7) -0.0035(6)
  C8 0.1149(16) 0.0445(8) 0.0817(12) -0.0090(9) -0.0036(11) 0.0058(8)
  C9 0.1318(19) 0.0624(11) 0.0705(11) -0.0145(11) 0.0245(11) -0.0173(9)
  C10 0.0818(13) 0.0777(13) 0.0939(14) -0.0130(10) 0.0011(10) -0.0106(11)
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 C1 . 1.683(2) yes
  N1 C2 . 1.329(2) yes
  N1 C6 . 1.345(2) yes
  N2 C1 . 1.380(2) yes
  N2 C2 . 1.396(2) yes
  N2 H2 . 0.8600 no
  N3 C1 . 1.324(2) yes
  N3 C7 . 1.484(2) yes
  N3 H3 . 0.8600 no
  C2 C3 . 1.394(2) yes
  C3 C4 . 1.374(2) yes
  C3 H3A . 0.9500 no
  C4 C5 . 1.375(3) yes
  C4 H4 . 0.9500 no
  C5 C6 . 1.366(3) yes
  C5 H5 . 0.9500 no
  C6 H6 . 0.9500 no
  C7 C8 . 1.515(2) yes
  C7 C9 . 1.524(2) yes
  C7 C10 . 1.515(3) yes
  C8 H81 . 0.9500 no
  C8 H82 . 0.9500 no
  C8 H83 . 0.9500 no
  C9 H91 . 0.9500 no
  C9 H92 . 0.9500 no
  C9 H93 . 0.9500 no
  C10 H101 . 0.9500 no
  C10 H102 . 0.9500 no
  C10 H103 . 0.9500 no