#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012482.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_2012482
loop_
_publ_author_name
'Nesterov, Vladimir N.'
'Montoya, Nicole G.'
'Antipin, Mikhail Yu.'
'Sanghadasa, Mohan'
'Clark, Ronald D.'
'Timofeeva, Tatiana V.'
_publ_section_title
;
Three polar derivatives of N-ethylcarbazole: materials for optical
applications
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o72
_journal_page_last               o75
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C18 H15 N3 S'
_chemical_formula_sum            'C18 H15 N3 S'
_chemical_formula_weight         305.39
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.82(3)
_cell_angle_beta                 76.82(3)
_cell_angle_gamma                63.76(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4370(17)
_cell_length_b                   8.7500(17)
_cell_length_c                   12.300(3)
_cell_measurement_temperature    298(2)
_cell_volume                     790.0(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.284
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2012482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .41428(8) .37861(7) .89386(4) .0599(2) Uani d . 1 . . S
N1 .0770(2) .5525(2) .26053(12) .0453(4) Uani d . 1 . . N
N2 .2878(3) .9276(3) .64142(18) .0721(6) Uani d . 1 . . N
N3 .4516(2) .6662(2) .85720(13) .0565(5) Uani d . 1 . . N
H3A .4438 .7603 .8181 .068 Uiso calc R 1 . . H
H3B .4880 .6413 .9206 .068 Uiso calc R 1 . . H
C1 .1080(3) .7126(2) .39735(15) .0482(4) Uani d . 1 . . C
H1A .0477 .8207 .3629 .058 Uiso calc R 1 . . H
C2 .1753(3) .6928(2) .49317(15) .0475(4) Uani d . 1 . . C
H2A .1617 .7895 .5226 .057 Uiso calc R 1 . . H
C3 .2644(2) .5304(2) .54832(13) .0409(4) Uani d . 1 . . C
C4 .2851(2) .3853(2) .50360(14) .0414(4) Uani d . 1 . . C
H4A .3405 .2775 .5400 .050 Uiso calc R 1 . . H
C5 .2230(2) .4016(2) .40500(13) .0385(4) Uani d . 1 . . C
C6 .2251(2) .2815(2) .33690(14) .0420(4) Uani d . 1 . . C
C7 .2969(3) .1045(3) .34141(18) .0565(5) Uani d . 1 . . C
H7A .3554 .0374 .4001 .068 Uiso calc R 1 . . H
C8 .2804(4) .0297(3) .2577(2) .0702(6) Uani d . 1 . . C
H8A .3288 -.0889 .2597 .084 Uiso calc R 1 . . H
C9 .1920(4) .1294(3) .1701(2) .0707(7) Uani d . 1 . . C
H9A .1837 .0755 .1142 .085 Uiso calc R 1 . . H
C10 .1163(3) .3055(3) .16378(17) .0561(5) Uani d . 1 . . C
H10A .0557 .3713 .1057 .067 Uiso calc R 1 . . H
C11 .1346(2) .3806(2) .24809(14) .0427(4) Uani d . 1 . . C
C12 -.0334(3) .6954(3) .19076(17) .0569(5) Uani d . 1 . . C
H12A -.1117 .7893 .2364 .068 Uiso calc R 1 . . H
H12B -.1081 .6606 .1608 .068 Uiso calc R 1 . . H
C13 .0772(4) .7543(4) .0971(2) .0844(8) Uani d . 1 . . C
H13A .0004 .8491 .0535 .127 Uiso calc R 1 . . H
H13B .1522 .6625 .0505 .127 Uiso calc R 1 . . H
H13C .1508 .7894 .1265 .127 Uiso calc R 1 . . H
C14 .1327(2) .5660(2) .35335(14) .0402(4) Uani d . 1 . . C
C15 .3292(2) .5051(2) .65209(14) .0431(4) Uani d . 1 . . C
H15A .3658 .3937 .6856 .052 Uiso calc R 1 . . H
C16 .3463(2) .6140(2) .70918(14) .0426(4) Uani d . 1 . . C
C17 .3106(3) .7882(3) .66844(16) .0502(5) Uani d . 1 . . C
C18 .4077(2) .5594(3) .81966(14) .0445(4) Uani d . 1 . . C
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 .0807(4) .0756(4) .0394(3) -.0425(3) -.0283(2) .0058(2)
N1 .0520(9) .0510(9) .0372(8) -.0203(7) -.0196(7) -.0021(6)
N2 .0845(14) .0540(12) .0779(13) -.0146(10) -.0425(11) -.0081(9)
N3 .0723(11) .0784(12) .0355(8) -.0440(10) -.0190(8) .0010(8)
C1 .0533(11) .0451(10) .0448(10) -.0132(8) -.0228(8) -.0019(8)
C2 .0527(11) .0491(10) .0427(10) -.0161(9) -.0188(8) -.0089(8)
C3 .0401(9) .0528(10) .0296(8) -.0185(8) -.0083(7) -.0031(7)
C4 .0452(10) .0479(10) .0308(8) -.0198(8) -.0092(7) .0015(7)
C5 .0400(9) .0472(10) .0300(8) -.0203(8) -.0066(7) -.0015(7)
C6 .0470(10) .0510(10) .0333(9) -.0258(8) -.0068(7) -.0023(7)
C7 .0732(14) .0504(12) .0528(11) -.0301(10) -.0191(10) .0013(9)
C8 .0951(18) .0534(13) .0728(15) -.0348(13) -.0231(13) -.0099(11)
C9 .0991(18) .0702(15) .0619(13) -.0448(14) -.0225(13) -.0156(11)
C10 .0708(13) .0679(13) .0434(10) -.0363(11) -.0200(9) -.0052(9)
C11 .0461(10) .0529(11) .0351(9) -.0252(8) -.0083(7) -.0048(7)
C12 .0641(13) .0597(12) .0519(11) -.0215(10) -.0300(10) -.0026(9)
C13 .102(2) .0909(19) .0746(17) -.0514(17) -.0369(15) .0167(14)
C14 .0398(9) .0497(10) .0326(8) -.0181(8) -.0117(7) -.0019(7)
C15 .0424(9) .0554(11) .0306(8) -.0189(8) -.0088(7) -.0026(7)
C16 .0372(9) .0550(11) .0321(8) -.0147(8) -.0077(7) -.0056(7)
C17 .0480(11) .0588(13) .0422(10) -.0128(9) -.0179(8) -.0135(9)
C18 .0384(9) .0653(12) .0315(9) -.0212(9) -.0064(7) -.0094(8)
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 C18 . . 1.665(2) yes
N1 C11 . . 1.387(2) no
N1 C12 . . 1.457(2) no
N1 C14 . . 1.371(2) no
N2 C17 . . 1.146(3) yes
N3 C18 . . 1.327(2) yes
N3 H3A . . .8600 no
N3 H3B . . .8600 no
C1 C2 . . 1.374(2) no
C1 C14 . . 1.393(3) no
C1 H1A . . .9300 no
C2 C3 . . 1.411(3) no
C2 H2A . . .9300 no
C3 C4 . . 1.397(3) no
C3 C15 . . 1.445(2) yes
C4 C5 . . 1.388(2) no
C4 H4A . . .9300 no
C5 C14 . . 1.408(2) no
C5 C6 . . 1.447(2) no
C6 C7 . . 1.387(3) no
C6 C11 . . 1.410(3) no
C7 C8 . . 1.375(3) no
C7 H7A . . .9300 no
C8 C9 . . 1.392(3) no
C8 H8A . . .9300 no
C9 C10 . . 1.378(3) no
C9 H9A . . .9300 no
C10 C11 . . 1.391(3) no
C10 H10A . . .9300 no
C12 C13 . . 1.480(3) no
C12 H12A . . .9700 no
C12 H12B . . .9700 no
C13 H13A . . .9600 no
C13 H13B . . .9600 no
C13 H13C . . .9600 no
C15 C16 . . 1.351(3) yes
C15 H15A . . .9300 no
C16 C17 . . 1.435(3) yes
C16 C18 . . 1.488(2) yes