#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/57/2005751.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_2005751
_publ_section_title
;
(E)-3-(4-Chlorophenyl)-3-cyclopropyl-2-(phenylthio)acrylonitrile
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2945
_journal_page_last               2947
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H14 Cl1 N1 S1'
_chemical_formula_sum            'C18 H14 Cl N S'
_chemical_formula_weight         311.828
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.739(1)
_cell_length_b                   7.621(2)
_cell_length_c                   36.561(5)
_cell_measurement_temperature    293
_cell_volume                     1599.1(6)
_exptl_crystal_density_diffrn    1.2953
_exptl_crystal_density_meas      1.26
_cod_original_formula_sum        'C18 H14 Cl1 N1 S1'
_cod_database_code               2005751
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) 0.3500(7) -0.1711(5) 0.89555(9) 3.44(8)
C(2) 0.3758(7) 0.0165(5) 0.89402(9) 3.16(8)
C(3) 0.5054(7) 0.0909(5) 0.86763(9) 3.38(9)
C(4) 0.6193(7) -0.0233(5) 0.84008(9) 3.11(8)
C(5) 0.8248(8) -0.1084(5) 0.84804(9) 3.93(9)
C(6) 0.9339(9) -0.2177(6) 0.8227(1) 4.3(1)
C(7) 0.8314(9) -0.2386(5) 0.7894(1) 4.22(9)
C(8) 0.6281(9) -0.1593(6) 0.78073(9) 4.8(1)
C(9) 0.5190(8) -0.0502(6) 0.8060(1) 4.14(9)
C(10) 0.540(1) 0.2817(5) 0.8655(1) 5.3(1)
C(11) 0.581(1) 0.3773(6) 0.8306(1) 6.9(1)
C(12) 0.770(1) 0.3566(7) 0.8555(2) 7.8(1)
S(13) 0.2015(2) 0.1367(1) 0.92493(3) 4.09(2)
C(14) 0.2813(7) 0.0523(4) 0.96822(8) 2.67(7)
C(15) 0.1241(7) 0.0805(5) 0.9961(1) 3.56(8)
C(16) 0.1772(8) 0.0263(6) 1.03148(9) 4.3(1)
C(17) 0.3841(9) -0.0562(6) 1.0385(1) 4.5(1)
C(18) 0.5428(8) -0.0850(5) 1.0108(1) 3.93(9)
C(19) 0.4933(8) -0.0290(5) 0.97579(9) 3.37(8)
N(20) 0.3273(7) -0.3199(4) 0.89710(9) 4.91(9)
Cl(21) 0.9698(3) -0.3748(2) 0.75769(3) 7.32(3)
H(15) -0.022 0.144 0.991 4.6
H(16) 0.068 0.048 1.051 5.9
H(17) 0.421 -0.088 1.063 5.9
H(18) 0.683 -0.151 1.016 5.3
H(19) 0.604 -0.045 0.956 4.7
H(5) 0.898 -0.092 0.872 5.5
H(6) 1.078 -0.278 0.829 5.6
H(8) 0.555 -0.185 0.757 6.2
H(9) 0.378 0.020 0.801 5.6
H(10) 0.421 0.358 0.885 4.0
H(111) 0.578 0.319 0.809 4.0
H(112) 0.502 0.504 0.818 4.0
H(121) 0.899 0.277 0.850 4.0
H(122) 0.837 0.453 0.869 4.0
