#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202359.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_2202359
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1345
_journal_page_last  o1346
_publ_section_title
;
3-[4-(3,3-Diethylthioureidocarbonoyl)benzoyl]-1,1-diethylthiourea
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ugur, Derya'
  'Fl\"orke, Ulrich'
  'K\"ulc\"u, Nevzat'
  'Arslan, Hakan'
_chemical_formula_moiety  'C18 H26 N4 O2 S2'
_chemical_formula_sum  'C18 H26 N4 O2 S2'
_chemical_formula_iupac  'C18 H26 N4 O2 S2'
_chemical_formula_weight  394.55
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.7980(7)
_cell_length_b  15.2735(16)
_cell_length_c  10.0275(10)
_cell_angle_alpha  90.00
_cell_angle_beta  109.1680(10)
_cell_angle_gamma  90.00
_cell_volume  983.43(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.332
_diffrn_ambient_temperature  173(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
  S1 0.77404(6) 0.06233(2) 0.98444(4) 0.03319(14) Uani d . 1 . . S
  O1 0.86306(15) 0.12206(6) 1.37451(10) 0.0304(2) Uani d . 1 . . O
  N1 0.70776(16) 0.21277(7) 1.09557(11) 0.0224(2) Uani d . 1 . . N
  N2 0.59341(17) 0.08783(7) 1.17977(11) 0.0230(2) Uani d . 1 . . N
  H2 0.512(3) 0.0471(11) 1.1406(18) 0.028(4) Uiso d . 1 . . H
  C1 0.7579(3) 0.32788(10) 1.28056(17) 0.0378(4) Uani d . 1 . . C
  H1A 0.8584 0.2911 1.3506 0.057 Uiso calc R 1 . . H
  H1B 0.6813 0.3640 1.3277 0.057 Uiso calc R 1 . . H
  H1C 0.8320 0.3658 1.2341 0.057 Uiso calc R 1 . . H
  C2 0.6067(2) 0.27036(9) 1.17150(14) 0.0271(3) Uani d . 1 . . C
  H2A 0.5292 0.2338 1.2189 0.032 Uiso calc R 1 . . H
  H2B 0.5046 0.3081 1.1022 0.032 Uiso calc R 1 . . H
  C3 1.0514(2) 0.25416(10) 1.07891(17) 0.0365(4) Uani d . 1 . . C
  H3A 1.0919 0.2869 1.1679 0.055 Uiso calc R 1 . . H
  H3B 1.1179 0.2803 1.0153 0.055 Uiso calc R 1 . . H
  H3C 1.0961 0.1931 1.0978 0.055 Uiso calc R 1 . . H
  C4 0.8172(2) 0.25757(9) 1.01070(15) 0.0286(3) Uani d . 1 . . C
  H4A 0.7720 0.3195 0.9975 0.034 Uiso calc R 1 . . H
  H4B 0.7784 0.2299 0.9163 0.034 Uiso calc R 1 . . H
  C5 0.69020(18) 0.12658(8) 1.08884(13) 0.0218(3) Uani d . 1 . . C
  C6 0.6959(2) 0.08575(8) 1.32130(13) 0.0222(3) Uani d . 1 . . C
  C7 0.5907(2) 0.03932(8) 1.41005(13) 0.0215(3) Uani d . 1 . . C
  C8 0.3763(2) 0.02678(8) 1.36614(13) 0.0232(3) Uani d . 1 . . C
  H8A 0.2919 0.0451 1.2747 0.028 Uiso calc R 1 . . H
  C9 0.7130(2) 0.01252(8) 1.54358(14) 0.0237(3) Uani d . 1 . . C
  H9A 0.8594 0.0212 1.5733 0.028 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
  S1 0.0368(2) 0.0331(2) 0.0372(2) -0.00868(14) 0.02230(18) -0.01086(14)
  O1 0.0275(5) 0.0366(5) 0.0248(5) -0.0086(4) 0.0055(4) 0.0035(4)
  N1 0.0233(5) 0.0244(5) 0.0192(5) -0.0031(4) 0.0065(4) 0.0023(4)
  N2 0.0258(6) 0.0236(5) 0.0205(5) -0.0073(4) 0.0088(5) -0.0018(4)
  C1 0.0455(9) 0.0303(7) 0.0361(9) -0.0035(6) 0.0111(7) -0.0066(6)
  C2 0.0276(7) 0.0251(6) 0.0280(7) 0.0028(5) 0.0085(6) 0.0022(5)
  C3 0.0297(8) 0.0424(8) 0.0375(8) -0.0105(6) 0.0113(6) 0.0064(6)
  C4 0.0311(7) 0.0306(7) 0.0248(7) -0.0061(5) 0.0099(6) 0.0074(5)
  C5 0.0191(6) 0.0269(6) 0.0185(6) -0.0043(5) 0.0048(5) -0.0001(5)
  C6 0.0254(6) 0.0201(6) 0.0222(6) 0.0001(5) 0.0093(5) 0.0005(5)
  C7 0.0276(6) 0.0180(6) 0.0211(6) 0.0001(5) 0.0109(5) -0.0010(5)
  C8 0.0266(6) 0.0231(6) 0.0195(6) 0.0013(5) 0.0069(5) 0.0009(5)
  C9 0.0243(6) 0.0233(6) 0.0244(6) -0.0002(5) 0.0090(5) 0.0002(5)
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
  S1 C5 . 1.6660(13) y
  O1 C6 . 1.2185(16) y
  N1 C5 . 1.3214(17) y
  N1 C4 . 1.4705(16) ?
  N1 C2 . 1.4726(17) ?
  N2 C6 . 1.3606(17) y
  N2 C5 . 1.4173(16) y
  N2 H2 . 0.840(17) ?
  C1 C2 . 1.512(2) ?
  C1 H1A . 0.9800 ?
  C1 H1B . 0.9800 ?
  C1 H1C . 0.9800 ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C4 . 1.513(2) ?
  C3 H3A . 0.9800 ?
  C3 H3B . 0.9800 ?
  C3 H3C . 0.9800 ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?
  C6 C7 . 1.4915(17) y
  C7 C9 . 1.3857(18) ?
  C7 C8 . 1.3905(18) ?
  C8 C9 3_658 1.3819(18) ?
  C8 H8A . 0.9500 ?
  C9 C8 3_658 1.3819(18) ?
  C9 H9A . 0.9500 ?
_cod_database_code 2202359