#------------------------------------------------------------------------------
#$Date: 2012-01-03 19:19:20 +0000 (Tue, 03 Jan 2012) $
#$Revision: 31979 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006314.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_2006314
loop_
_publ_author_name
'Daniel E. Bacelo'
'Osvaldo Cox'
'Luis A. Rivera'
'Marisol Cordero'
'Songping D. Huang'
_publ_section_title
;
(E,Z)-2-(2-Chloro-5-nitrostyryl)-1-(1-propenyl)benzimidazole
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              907
_journal_page_last               909
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C18 H14 Cl N3 O2 '
_chemical_formula_sum            'C18 H14 Cl N3 O2'
_chemical_formula_weight         339.78
_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
_cell_angle_beta                 96.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9560(10)
_cell_length_b                   8.456(3)
_cell_length_c                   24.587(4)
_cell_measurement_temperature    298.2
_cell_volume                     1644.6(6)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.372
_refine_ls_R_factor_obs          .0538
_refine_ls_wR_factor_obs         .0731
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C18 H14 Cl N3 O2 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' 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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006314
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
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
Cl .0561(6) .0622(6) .1490(10) -.0125(4) .0287(6) -.0088(6)
O1 .109(2) .059(2) .101(2) -.008(2) .021(2) -.033(2)
O2 .069(2) .073(2) .123(2) -.0070(10) .020(2) -.023(2)
N1 .0350(10) .0390(10) .0560(10) -.0050(10) .0080(10) -.0080(10)
N2 .0350(10) .0430(10) .056(2) -.0040(10) .0080(10) .0000(10)
N3 .073(2) .051(2) .068(2) -.002(2) .0070(10) -.0070(10)
C1 .0390(10) .037(2) .050(2) -.0050(10) .0040(10) .0020(10)
C2 .0390(10) .041(2) .041(2) -.0020(10) .0020(10) -.0010(10)
C3 .047(2) .057(2) .054(2) .003(2) .0100(10) -.006(2)
C4 .071(2) .056(2) .061(2) .007(2) .004(2) -.017(2)
C5 .069(2) .048(2) .069(2) -.007(2) -.007(2) -.017(2)
C6 .047(2) .049(2) .064(2) -.0100(10) .0010(10) -.008(2)
C7 .041(2) .040(2) .043(2) -.0010(10) .0020(10) -.0030(10)
C8 .044(2) .040(2) .064(2) -.0040(10) .0060(10) -.0090(10)
C9 .046(2) .040(2) .065(2) -.0020(10) .0050(10) -.0010(10)
C10 .046(2) .037(2) .052(2) -.0070(10) -.0010(10) .0040(10)
C11 .052(2) .040(2) .069(2) -.0060(10) .002(2) .008(2)
C12 .060(2) .044(2) .078(2) -.020(2) -.003(2) .004(2)
C13 .072(2) .036(2) .060(2) -.014(2) -.005(2) -.0020(10)
C14 .059(2) .040(2) .046(2) -.0020(10) -.0040(10) .0020(10)
C15 .053(2) .043(2) .052(2) -.0110(10) -.0040(10) .0010(10)
C16 .047(2) .045(2) .069(2) -.0060(10) .016(2) -.012(2)
C17 .044(2) .062(2) .094(3) .000(2) .018(2) .004(2)
C18 .057(2) .138(5) .112(4) .010(3) .002(2) .037(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cl .23530(10) .05330(10) .60900(5) .0879(4) Uani ? ?
O1 .7583(4) -.4174(3) .49750(10) .0888(10) Uani ? ?
O2 .9261(3) -.2223(3) .51790(10) .0876(10) Uani ? ?
N1 .8820(3) .5216(3) .63452(10) .0434(7) Uani ? ?
N2 .6103(3) .5064(3) .65231(9) .0445(7) Uani ? ?
N3 .7885(4) -.2843(3) .51650(10) .0638(9) Uani ? ?
C1 .7336(3) .4349(3) .63030(10) .0423(8) Uani ? ?
C2 .6786(3) .6486(3) .67180(10) .0405(8) Uani ? ?
C3 .6044(4) .7716(4) .69800(10) .0522(9) Uani ? ?
C4 .7018(5) .9025(4) .71240(10) .0630(10) Uani ? ?
C5 .8693(4) .9122(4) .70170(10) .0630(10) Uani ? ?
C6 .9456(4) .7916(4) .67600(10) .0537(9) Uani ? ?
C7 .8477(3) .6606(3) .66120(10) .0416(8) Uani ? ?
C8 .7208(3) .2797(4) .60520(10) .0493(9) Uani ? ?
C9 .5870(4) .1909(4) .60590(10) .0505(9) Uani ? ?
C10 .5589(4) .0333(3) .58270(10) .0458(8) Uani ? ?
C11 .4006(4) -.0416(4) .58210(10) .0540(9) Uani ? ?
C12 .3690(4) -.1910(4) .56020(10) .0610(10) Uani ? ?
C13 .4959(4) -.2715(4) .53900(10) .0571(10) Uani ? ?
C14 .6506(4) -.1999(3) .53930(10) .0491(9) Uani ? ?
C15 .6829(4) -.0503(3) .56020(10) .0500(9) Uani ? ?
C16 1.0351(4) .4835(4) .61240(10) .0529(9) Uani ? ?
C17 1.1784(4) .4615(4) .6426(2) .0660(10) Uani ? ?
C18 1.2060(5) .4593(7) .7025(2) .103(2) Uani ? ?
H1 .4901 .7654 .7058 .0629 Uani ? ?
H2 .6530 .9877 .7300 .0756 Uani ? ?
H3 .9329 1.0038 .7122 .0755 Uani ? ?
H4 1.0605 .7982 .6687 .0647 Uani ? ?
H5 .8134 .2417 .5876 .0593 Uani ? ?
H6 .4968 .2336 .6235 .0607 Uani ? ?
H7 .2599 -.2367 .5601 .0740 Uani ? ?
H8 .4772 -.3742 .5244 .0686 Uani ? ?
H9 .7916 -.0048 .5589 .0602 Uani ? ?
H10 1.0329 .4736 .5738 .0636 Uani ? ?
H11 1.2751 .4452 .6236 .0791 Uani ? ?
H12 1.1017 .4768 .7171 .1246 Uani ? ?
H13 1.2841 .5396 .7148 .1246 Uani ? ?
H14 1.2502 .3600 .7145 .1246 Uani ? ?
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
Cl C11 ? ? 1.732(3) yes
O1 N3 ? ? 1.232(4) yes
O2 N3 ? ? 1.211(4) yes
N1 C1 ? ? 1.383(3) yes
N1 C7 ? ? 1.387(4) yes
N1 C16 ? ? 1.423(4) yes
N2 C1 ? ? 1.317(3) yes
N2 C2 ? ? 1.384(4) yes
N3 C14 ? ? 1.469(4) yes
C1 C8 ? ? 1.450(4) no
C2 C3 ? ? 1.389(4) no
C2 C7 ? ? 1.401(4) no
C3 C4 ? ? 1.375(5) no
C4 C5 ? ? 1.389(5) no
C5 C6 ? ? 1.375(5) no
C6 C7 ? ? 1.381(4) no
C8 C9 ? ? 1.304(4) yes
C9 C10 ? ? 1.457(4) no
C10 C11 ? ? 1.408(4) no
C10 C15 ? ? 1.377(4) no
C11 C12 ? ? 1.385(4) no
C12 C13 ? ? 1.367(5) no
C13 C14 ? ? 1.371(4) no
C14 C15 ? ? 1.379(4) no
C16 C17 ? ? 1.304(5) yes
C17 C18 ? ? 1.466(6) no