#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012483.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_2012483
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         'C26 H19 N3 S'
_chemical_formula_sum            'C26 H19 N3 S'
_chemical_formula_weight         405.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.637(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.384(5)
_cell_length_b                   16.456(4)
_cell_length_c                   6.5323(17)
_cell_measurement_temperature    155(2)
_cell_volume                     2073.6(9)
_diffrn_ambient_temperature      155(2)
_exptl_crystal_density_diffrn    1.299
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2012483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 .20194(3) .31806(3) .05188(7) .02802(13) Uani d . 1 . . S
N1 .12528(8) .61215(9) 1.2467(2) .0254(3) Uani d . 1 . . N
N2 .06157(9) .38222(11) .3266(3) .0384(4) Uani d . 1 . . N
N3 .30257(8) .38962(9) .2654(2) .0248(3) Uani d . 1 . . N
C1 .09224(10) .53882(11) .9157(3) .0263(4) Uani d . 1 . . C
H1A .0436 .5443 .9202 .032 Uiso calc R 1 . . H
C2 .11898(9) .49900(11) .7554(3) .0250(4) Uani d . 1 . . C
H2A .0879 .4766 .6487 .030 Uiso calc R 1 . . H
C3 .19116(9) .49047(10) .7449(3) .0233(4) Uani d . 1 . . C
C4 .23698(9) .52376(10) .9019(3) .0222(4) Uani d . 1 . . C
H4A .2856 .5190 .8964 .027 Uiso calc R 1 . . H
C5 .21125(9) .56379(10) 1.0661(3) .0216(4) Uani d . 1 . . C
C6 .24330(9) .60339(10) 1.2497(3) .0229(4) Uani d . 1 . . C
C7 .31150(10) .61490(11) 1.3325(3) .0276(4) Uani d . 1 . . C
H7A .3489 .5938 1.2653 .033 Uiso calc R 1 . . H
C8 .32373(10) .65775(11) 1.5147(3) .0313(4) Uani d . 1 . . C
H8A .3700 .6662 1.5730 .038 Uiso calc R 1 . . H
C9 .26847(11) .68879(11) 1.6141(3) .0311(4) Uani d . 1 . . C
H9A .2782 .7187 1.7380 .037 Uiso calc R 1 . . H
C10 .20072(11) .67714(11) 1.5376(3) .0289(4) Uani d . 1 . . C
H10A .1637 .6980 1.6070 .035 Uiso calc R 1 . . H
C11 .18801(9) .63357(10) 1.3541(3) .0242(4) Uani d . 1 . . C
C12 .05616(9) .62479(11) 1.3134(3) .0281(4) Uani d . 1 . . C
H12A .0607 .6353 1.4633 .034 Uiso calc R 1 . . H
H12B .0288 .5744 1.2884 .034 Uiso calc R 1 . . H
C13 .01729(12) .69442(14) 1.2049(3) .0428(5) Uani d . 1 . . C
H13A -.0286 .6993 1.2548 .064 Uiso calc R 1 . . H
H13B .0120 .6842 1.0564 .064 Uiso calc R 1 . . H
H13C .0432 .7450 1.2329 .064 Uiso calc R 1 . . H
C14 .13916(9) .57089(10) 1.0716(3) .0235(4) Uani d . 1 . . C
C15 .22154(9) .45043(10) .5780(3) .0230(4) Uani d . 1 . . C
H15A .2707 .4538 .5862 .028 Uiso calc R 1 . . H
C16 .19238(9) .40897(10) .4118(3) .0231(4) Uani d . 1 . . C
C17 .11940(10) .39494(11) .3680(3) .0267(4) Uani d . 1 . . C
C18 .23587(9) .37656(10) .2586(3) .0235(4) Uani d . 1 . . C
C19 .28324(10) .31182(11) -.0283(3) .0294(4) Uani d . 1 . . C
H19A .2941 .2833 -.1474 .035 Uiso calc R 1 . . H
C20 .33026(10) .35307(11) .1013(3) .0262(4) Uani d . 1 . . C
C21 .40495(10) .36253(12) .0813(3) .0305(4) Uani d . 1 . . C
C22 .43695(12) .32309(16) -.0731(4) .0494(6) Uani d . 1 . . C
H22A .4100 .2901 -.1699 .059 Uiso calc R 1 . . H
C23 .50706(13) .33114(18) -.0876(4) .0596(7) Uani d . 1 . . C
H23A .5279 .3037 -.1938 .072 Uiso calc R 1 . . H
C24 .54709(12) .37859(17) .0506(4) .0522(6) Uani d . 1 . . C
H24A .5956 .3833 .0416 .063 Uiso calc R 1 . . H
C25 .51646(12) .41932(16) .2021(4) .0509(6) Uani d . 1 . . C
H25A .5437 .4533 .2958 .061 Uiso calc R 1 . . H
C26 .44613(11) .41086(13) .2182(3) .0400(5) Uani d . 1 . . C
H26A .4257 .4386 .3246 .048 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 .0328(3) .0242(2) .0271(2) -.00163(19) .00313(18) -.00433(19)
N1 .0276(8) .0254(8) .0243(8) .0004(6) .0084(6) -.0026(6)
N2 .0320(10) .0438(10) .0395(10) -.0056(8) .0040(8) -.0111(8)
N3 .0303(8) .0197(7) .0250(8) .0020(6) .0050(6) -.0011(6)
C1 .0243(9) .0279(9) .0271(9) -.0015(7) .0050(7) -.0005(8)
C2 .0251(9) .0256(9) .0241(9) -.0017(7) .0012(7) -.0008(7)
C3 .0271(10) .0182(8) .0250(9) -.0005(7) .0057(7) .0026(7)
C4 .0222(9) .0186(8) .0263(9) .0002(7) .0054(7) .0041(7)
C5 .0252(9) .0168(8) .0228(9) -.0010(7) .0028(7) .0027(7)
C6 .0312(10) .0154(8) .0231(9) -.0001(7) .0067(7) .0021(7)
C7 .0299(10) .0220(9) .0314(10) .0004(8) .0054(8) .0012(8)
C8 .0339(10) .0261(10) .0326(11) -.0029(8) -.0031(8) .0015(8)
C9 .0447(12) .0213(9) .0266(10) -.0040(8) .0006(8) -.0010(8)
C10 .0408(11) .0214(9) .0257(9) .0006(8) .0084(8) -.0013(8)
C11 .0302(10) .0171(8) .0261(9) -.0002(7) .0062(8) .0034(7)
C12 .0281(10) .0287(9) .0287(10) .0000(8) .0094(8) -.0008(8)
C13 .0451(13) .0471(13) .0376(12) .0191(10) .0115(9) .0045(10)
C14 .0294(10) .0185(8) .0230(9) .0007(7) .0054(7) .0007(7)
C15 .0238(9) .0199(8) .0259(9) -.0003(7) .0048(7) .0026(7)
C16 .0279(9) .0190(8) .0231(9) .0004(7) .0059(7) .0022(7)
C17 .0330(11) .0229(9) .0252(10) -.0008(8) .0075(8) -.0045(7)
C18 .0310(10) .0152(8) .0245(9) .0003(7) .0040(7) -.0008(7)
C19 .0381(11) .0246(9) .0266(10) .0023(8) .0079(8) -.0033(8)
C20 .0311(10) .0202(8) .0283(10) .0031(7) .0076(8) .0012(7)
C21 .0339(10) .0289(10) .0298(10) .0056(8) .0090(8) .0021(8)
C22 .0428(13) .0622(16) .0456(13) -.0008(11) .0165(11) -.0182(12)
C23 .0471(15) .089(2) .0461(15) .0132(14) .0202(12) -.0094(14)
C24 .0348(12) .0761(18) .0477(14) .0025(12) .0135(11) .0098(13)
C25 .0322(12) .0656(16) .0549(15) -.0057(11) .0033(10) -.0062(13)
C26 .0366(12) .0434(12) .0406(12) .0007(9) .0069(9) -.0078(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 C18 . . 1.7342(18) yes
S1 C19 . . 1.712(2) yes
N1 C11 . . 1.388(2) no
N1 C12 . . 1.464(2) no
N1 C14 . . 1.379(2) no
N2 C17 . . 1.146(2) yes
N3 C18 . . 1.307(2) yes
N3 C20 . . 1.383(2) yes
C1 C2 . . 1.379(3) no
C1 C14 . . 1.401(3) no
C1 H1A . . .9500 no
C2 C3 . . 1.415(2) no
C2 H2A . . .9500 no
C3 C4 . . 1.401(3) no
C3 C15 . . 1.448(2) yes
C4 C5 . . 1.392(2) no
C4 H4A . . .9500 no
C5 C14 . . 1.406(2) no
C5 C6 . . 1.450(2) no
C6 C7 . . 1.391(3) no
C6 C11 . . 1.415(2) no
C7 C8 . . 1.384(3) no
C7 H7A . . .9500 no
C8 C9 . . 1.403(3) no
C8 H8A . . .9500 no
C9 C10 . . 1.372(3) no
C9 H9A . . .9500 no
C10 C11 . . 1.398(3) no
C10 H10A . . .9500 no
C12 C13 . . 1.509(3) no
C12 H12A . . .9900 no
C12 H12B . . .9900 no
C13 H13A . . .9800 no
C13 H13B . . .9800 no
C13 H13C . . .9800 no
C15 C16 . . 1.358(2) yes
C15 H15A . . .9500 no
C16 C17 . . 1.434(3) yes
C16 C18 . . 1.471(2) yes
C19 C20 . . 1.362(3) yes
C19 H19A . . .9500 no
C20 C21 . . 1.475(3) no
C21 C26 . . 1.389(3) no
C21 C22 . . 1.395(3) no
C22 C23 . . 1.378(3) no
C22 H22A . . .9500 no
C23 C24 . . 1.374(4) no
C23 H23A . . .9500 no
C24 C25 . . 1.377(3) no
C24 H24A . . .9500 no
C25 C26 . . 1.385(3) no
C25 H25A . . .9500 no
C26 H26A . . .9500 no