#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012481.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_2012481
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 H13 N3'
_chemical_formula_sum            'C18 H13 N3'
_chemical_formula_weight         271.31
_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                 96.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.731(3)
_cell_length_b                   4.2160(8)
_cell_length_c                   26.640(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1419.6(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.269
_[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               2012481
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
N1 .24263(18) .2665(6) .12782(9) .0432(7) Uani d . 1 . . N
N2 .7266(3) .2384(9) .01848(13) .0812(11) Uani d . 1 . . N
N3 .9166(2) -.3603(10) .12600(12) .0877(12) Uani d . 1 . . N
C1 .4002(2) .2588(8) .08033(12) .0487(9) Uani d . 1 . . C
H1A .3686 .3770 .0521 .058 Uiso calc R 1 . . H
C2 .5028(2) .1540(8) .08266(11) .0502(9) Uani d . 1 . . C
H2A .5425 .2047 .0557 .060 Uiso calc R 1 . . H
C3 .5512(2) -.0260(8) .12358(11) .0447(8) Uani d . 1 . . C
C4 .4921(2) -.1046(8) .16329(11) .0452(9) Uani d . 1 . . C
H4A .5230 -.2311 .1907 .054 Uiso calc R 1 . . H
C5 .3892(2) .0020(8) .16249(10) .0418(8) Uani d . 1 . . C
C6 .3086(2) -.0295(8) .19616(11) .0416(8) Uani d . 1 . . C
C7 .3045(2) -.1738(8) .24234(12) .0497(9) Uani d . 1 . . C
H7A .3637 -.2884 .2581 .060 Uiso calc R 1 . . H
C8 .2135(3) -.1496(9) .26530(12) .0559(9) Uani d . 1 . . C
H8A .2103 -.2450 .2974 .067 Uiso calc R 1 . . H
C9 .1260(3) .0143(9) .24167(13) .0565(10) Uani d . 1 . . C
H9A .0635 .0243 .2579 .068 Uiso calc R 1 . . H
C10 .1272(2) .1612(8) .19584(12) .0495(9) Uani d . 1 . . C
H10A .0674 .2727 .1800 .059 Uiso calc R 1 . . H
C11 .2202(2) .1390(8) .17366(11) .0416(8) Uani d . 1 . . C
C12 .1706(2) .4617(9) .09390(12) .0533(9) Uani d . 1 . . C
H12A .2127 .6077 .0751 .064 Uiso calc R 1 . . H
H12B .1269 .5921 .1143 .064 Uiso calc R 1 . . H
C13 .0992(3) .2686(10) .05679(13) .0719(12) Uani d . 1 . . C
H13A .0530 .4105 .0349 .108 Uiso calc R 1 . . H
H13B .0559 .1276 .0751 .108 Uiso calc R 1 . . H
H13C .1420 .1416 .0361 .108 Uiso calc R 1 . . H
C14 .3439(2) .1862(8) .12072(11) .0415(8) Uani d . 1 . . C
C15 .6578(2) -.1410(8) .12851(12) .0513(9) Uani d . 1 . . C
H15A .6763 -.2702 .1574 .062 Uiso calc R 1 . . H
C16 .7369(2) -.0986(8) .09939(11) .0466(9) Uani d . 1 . . C
C17 .7297(2) .0886(10) .05432(14) .0563(10) Uani d . 1 . . C
C18 .8373(3) -.2418(10) .11382(13) .0595(10) 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
N1 .0349(14) .0495(18) .0444(15) .0088(13) .0006(11) .0012(14)
N2 .076(2) .101(3) .069(2) .019(2) .0201(18) .015(2)
N3 .0536(19) .124(3) .088(2) .028(2) .0153(17) .017(2)
C1 .0421(19) .059(2) .0440(18) .0069(17) .0025(14) .0087(18)
C2 .0402(18) .063(2) .0472(19) .0058(19) .0053(14) .0010(19)
C3 .0355(17) .052(2) .0460(18) .0026(17) .0033(14) -.0014(17)
C4 .0433(19) .048(2) .0413(18) .0024(17) -.0054(14) .0005(16)
C5 .0359(17) .045(2) .0429(18) .0005(16) -.0008(13) -.0013(17)
C6 .0392(18) .045(2) .0390(17) .0020(16) -.0007(14) -.0013(16)
C7 .050(2) .049(2) .049(2) .0031(18) .0030(15) .0026(18)
C8 .056(2) .066(3) .0459(19) -.004(2) .0076(16) .0047(19)
C9 .047(2) .068(3) .057(2) -.006(2) .0145(16) -.007(2)
C10 .0415(18) .053(2) .054(2) .0055(17) .0042(15) -.0012(18)
C11 .0400(17) .045(2) .0394(18) .0051(16) .0040(14) -.0034(16)
C12 .0494(19) .057(2) .0526(19) .0165(19) .0040(15) .0107(19)
C13 .068(2) .078(3) .064(2) .025(2) -.0192(19) -.001(2)
C14 .0347(17) .045(2) .0439(18) .0042(16) -.0014(13) -.0045(16)
C15 .0411(18) .063(2) .0493(19) .0054(18) .0018(15) -.0008(18)
C16 .0395(18) .055(2) .0452(19) .0041(17) .0038(14) -.0072(18)
C17 .044(2) .072(3) .054(2) .0055(19) .0118(17) -.002(2)
C18 .043(2) .078(3) .059(2) .010(2) .0114(17) .007(2)
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
N1 C11 . . 1.395(4) no
N1 C12 . . 1.461(4) no
N1 C14 . . 1.368(3) no
N2 C17 . . 1.142(4) yes
N3 C18 . . 1.138(4) yes
C1 C2 . . 1.372(4) no
C1 C14 . . 1.396(4) no
C1 H1A . . .9500 no
C2 C3 . . 1.408(4) no
C2 H2A . . .9500 no
C3 C4 . . 1.409(4) no
C3 C15 . . 1.432(4) yes
C4 C5 . . 1.383(4) no
C4 H4A . . .9500 no
C5 C14 . . 1.421(4) no
C5 C6 . . 1.448(4) no
C6 C7 . . 1.379(4) no
C6 C11 . . 1.403(4) no
C7 C8 . . 1.377(4) no
C7 H7A . . .9500 no
C8 C9 . . 1.396(4) no
C8 H8A . . .9500 no
C9 C10 . . 1.371(4) no
C9 H9A . . .9500 no
C10 C11 . . 1.387(4) no
C10 H10A . . .9500 no
C12 C13 . . 1.501(4) no
C12 H12A . . .9900 no
C12 H12B . . .9900 no
C13 H13A . . .9800 no
C13 H13B . . .9800 no
C13 H13C . . .9800 no
C15 C16 . . 1.355(4) yes
C15 H15A . . .9500 no
C16 C18 . . 1.424(5) yes
C16 C17 . . 1.431(5) yes