#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/45/2014557.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_2014557
loop_
_publ_author_name
'Nesterov, Vladimir N.'
'Nesterov, Volodymyr V.'
_publ_section_title
;
Polymorphism and solvolysis of
2-cyano-3-[4-(N,N-diethylamino)phenyl]prop-2-enethioamide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o781
_journal_page_last               o785
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H17 N3 S'
_chemical_formula_moiety         'C14 H17 N3 S'
_chemical_formula_sum            'C14 H17 N3 S'
_chemical_formula_weight         259.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1670(18)
_cell_length_b                   13.023(3)
_cell_length_c                   12.172(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1449.6(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.189
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014557
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'
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 0.08338(5) 0.35087(3) 0.92865(3) 0.05656(16) Uani d . 1 . . S
N1 0.3091(2) 0.24156(11) 0.72955(14) 0.0679(4) Uani d . 1 . . N
N2 0.09034(18) 0.54174(10) 0.85958(12) 0.0574(4) Uani d . 1 . . N
H2A 0.1106 0.5882 0.8128 0.069 Uiso calc R 1 . . H
H2B 0.0495 0.5585 0.9185 0.069 Uiso calc R 1 . . H
N3 0.38319(17) 0.47951(11) 0.22219(12) 0.0568(4) Uani d . 1 . . N
C1 0.24136(19) 0.47803(12) 0.54408(14) 0.0505(4) Uani d . 1 . . C
C2 0.1954(2) 0.55290(14) 0.46559(15) 0.0671(5) Uani d . 1 . . C
H2C 0.1327 0.6046 0.4861 0.080 Uiso calc R 1 . . H
C3 0.2390(2) 0.55270(15) 0.36095(16) 0.0687(5) Uani d . 1 . . C
H3A 0.2024 0.6022 0.3113 0.082 Uiso calc R 1 . . H
C4 0.33829(19) 0.47901(12) 0.32654(14) 0.0514(4) Uani d . 1 . . C
C5 0.38953(19) 0.40580(12) 0.40595(13) 0.0523(4) Uani d . 1 . . C
H5A 0.4574 0.3570 0.3869 0.063 Uiso calc R 1 . . H
C6 0.34196(19) 0.40492(12) 0.50953(14) 0.0508(4) Uani d . 1 . . C
H6A 0.3769 0.3547 0.5589 0.061 Uiso calc R 1 . . H
C7 0.18521(18) 0.48488(12) 0.65037(14) 0.0490(4) Uani d . 1 . . C
H7A 0.1342 0.5453 0.6615 0.059 Uiso calc R 1 . . H
C8 0.19161(17) 0.42019(11) 0.73893(13) 0.0438(3) Uani d . 1 . . C
C9 0.25688(18) 0.32041(11) 0.73484(13) 0.0490(4) Uani d . 1 . . C
C10 0.12203(17) 0.44415(11) 0.84082(12) 0.0440(3) Uani d . 1 . . C
C11 0.3110(2) 0.54304(15) 0.13463(15) 0.0634(5) Uani d . 1 . . C
H11A 0.2101 0.5542 0.1508 0.076 Uiso calc R 1 . . H
H11B 0.3106 0.5061 0.0654 0.076 Uiso calc R 1 . . H
C12 0.3839(3) 0.64552(18) 0.1218(2) 0.0909(7) Uani d . 1 . . C
H12A 0.3321 0.6836 0.0638 0.136 Uiso calc R 1 . . H
H12B 0.4831 0.6351 0.1038 0.136 Uiso calc R 1 . . H
H12C 0.3828 0.6832 0.1895 0.136 Uiso calc R 1 . . H
C13 0.4912(2) 0.40610(13) 0.18761(15) 0.0568(4) Uani d . 1 . . C
H13A 0.5624 0.3930 0.2487 0.068 Uiso calc R 1 . . H
H13B 0.5425 0.4357 0.1282 0.068 Uiso calc R 1 . . H
C14 0.4224(3) 0.30572(15) 0.14940(18) 0.0750(6) Uani d . 1 . . C
H14D 0.4960 0.2616 0.1227 0.112 Uiso calc R 1 . . H
H14A 0.3484 0.3187 0.0913 0.112 Uiso calc R 1 . . H
H14B 0.3790 0.2731 0.2099 0.112 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 0.0813(3) 0.0369(2) 0.0531(2) -0.00360(19) 0.0160(2) 0.00204(16)
N1 0.0897(11) 0.0407(7) 0.0758(10) 0.0093(7) 0.0235(8) 0.0005(7)
N2 0.0842(10) 0.0332(6) 0.0579(8) -0.0029(6) 0.0275(7) -0.0029(6)
N3 0.0666(9) 0.0524(8) 0.0528(8) 0.0088(7) 0.0133(7) 0.0043(6)
C1 0.0582(9) 0.0391(8) 0.0552(9) 0.0051(7) 0.0117(7) 0.0026(6)
C2 0.0844(13) 0.0523(10) 0.0674(11) 0.0285(9) 0.0260(10) 0.0134(8)
C3 0.0871(14) 0.0573(10) 0.0643(11) 0.0273(10) 0.0227(10) 0.0202(9)
C4 0.0578(10) 0.0449(8) 0.0523(9) 0.0052(7) 0.0106(7) 0.0034(7)
C5 0.0601(10) 0.0418(8) 0.0560(9) 0.0114(7) 0.0111(8) -0.0008(7)
C6 0.0608(9) 0.0409(8) 0.0511(8) 0.0097(7) 0.0068(7) 0.0043(6)
C7 0.0551(9) 0.0368(7) 0.0560(9) 0.0043(6) 0.0114(7) -0.0020(6)
C8 0.0495(8) 0.0326(7) 0.0497(8) -0.0021(6) 0.0064(6) -0.0048(6)
C9 0.0581(9) 0.0374(7) 0.0522(9) -0.0015(7) 0.0090(7) -0.0029(6)
C10 0.0493(8) 0.0350(7) 0.0480(8) -0.0050(6) 0.0056(6) -0.0039(6)
C11 0.0676(11) 0.0690(12) 0.0534(10) 0.0006(9) 0.0037(8) 0.0052(8)
C12 0.1061(18) 0.0754(15) 0.0913(16) -0.0014(13) 0.0082(14) 0.0262(12)
C13 0.0612(10) 0.0569(10) 0.0536(9) 0.0009(8) 0.0124(8) -0.0054(8)
C14 0.0894(14) 0.0589(11) 0.0749(13) -0.0013(10) -0.0065(11) -0.0130(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C10 . . 1.6723(15) yes
N1 C9 . . 1.137(2) yes
N2 C10 . . 1.3270(19) yes
N2 H2A . . 0.8600 no
N2 H2B . . 0.8600 no
N3 C4 . . 1.362(2) yes
N3 C13 . . 1.459(2) no
N3 C11 . . 1.470(2) no
C1 C2 . . 1.409(2) no
C1 C6 . . 1.410(2) no
C1 C7 . . 1.428(2) no
C2 C3 . . 1.361(3) no
C2 H2C . . 0.9300 no
C3 C4 . . 1.406(2) no
C3 H3A . . 0.9300 no
C4 C5 . . 1.415(2) no
C5 C6 . . 1.362(2) no
C5 H5A . . 0.9300 no
C6 H6A . . 0.9300 no
C7 C8 . . 1.366(2) yes
C7 H7A . . 0.9300 no
C8 C9 . . 1.433(2) yes
C8 C10 . . 1.467(2) yes
C11 C12 . . 1.505(3) no
C11 H11A . . 0.9700 no
C11 H11B . . 0.9700 no
C12 H12A . . 0.9600 no
C12 H12B . . 0.9600 no
C12 H12C . . 0.9600 no
C13 C14 . . 1.511(3) no
C13 H13A . . 0.9700 no
C13 H13B . . 0.9700 no
C14 H14D . . 0.9600 no
C14 H14A . . 0.9600 no
C14 H14B . . 0.9600 no