#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202139.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_2202139
loop_
_publ_author_name
'Mehmet Akkurt'
'Sema \"Ozt\"urk'
'Hasan K\"u\,c\"ukbay'
'Na\'if Okuyucu'
'Hoong-Kun Fun'
_publ_section_title
;
3,3'-Bis(3-cyanopropyl)-1,1'-propylenedi(benzimidazolium) dichloride dihyrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o786
_journal_page_last               o788
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H28 N6 2+, 2Cl 1-, 2H2 O'
_chemical_formula_moiety         'C25 H28 N6 2+, 2Cl 1-, 2H2 O'
_chemical_formula_sum            'C25 H32 Cl2 N6 O2'
_chemical_formula_weight         519.47
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.698(3)
_cell_angle_beta                 75.434(3)
_cell_angle_gamma                63.279(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5530(17)
_cell_length_b                   11.0533(18)
_cell_length_c                   13.494(2)
_cell_measurement_temperature    293
_cell_volume                     1323.5(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.304
_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               2202139
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
N1 0.0386(7) 0.0476(8) 0.0452(8) -0.0178(6) -0.0032(6) -0.0157(7)
N2 0.0392(7) 0.0371(7) 0.0367(7) -0.0149(6) -0.0007(5) -0.0110(5)
N3 0.0462(8) 0.0489(9) 0.0370(8) -0.0140(7) -0.0026(6) -0.0148(6)
N4 0.0462(8) 0.0450(8) 0.0389(8) -0.0119(7) -0.0038(6) -0.0113(6)
N5 0.0702(13) 0.1110(19) 0.0733(14) -0.0255(13) -0.0224(11) -0.0252(13)
N6 0.132(2) 0.0833(17) 0.0934(19) -0.0559(17) -0.0077(16) -0.0208(14)
C1 0.0439(9) 0.0441(9) 0.0434(9) -0.0207(7) -0.0007(7) -0.0153(7)
C2 0.0442(9) 0.0423(9) 0.0337(8) -0.0166(7) -0.0011(7) -0.0121(7)
C3 0.0564(11) 0.0435(10) 0.0399(9) -0.0107(8) -0.0032(8) -0.0101(8)
C4 0.0839(15) 0.0389(10) 0.0458(11) -0.0237(10) 0.0022(10) -0.0099(8)
C5 0.0772(14) 0.0570(12) 0.0513(11) -0.0420(11) 0.0083(10) -0.0185(9)
C6 0.0503(10) 0.0546(11) 0.0453(10) -0.0285(8) 0.0026(8) -0.0177(8)
C7 0.0431(8) 0.0398(8) 0.0302(8) -0.0176(7) 0.0004(6) -0.0111(6)
C8 0.0425(9) 0.0419(9) 0.0380(9) -0.0113(7) -0.0043(7) -0.0076(7)
C9 0.0414(9) 0.0453(9) 0.0418(9) -0.0122(7) -0.0026(7) -0.0116(7)
C10 0.0469(10) 0.0741(14) 0.0442(10) -0.0242(10) 0.0027(8) -0.0234(9)
C11 0.0474(10) 0.0471(10) 0.0409(9) -0.0141(8) -0.0056(7) -0.0140(8)
C12 0.0499(10) 0.0347(8) 0.0387(9) -0.0105(7) -0.0063(7) -0.0076(7)
C13 0.0627(11) 0.0444(10) 0.0381(9) -0.0147(8) -0.0025(8) -0.0088(8)
C14 0.0824(15) 0.0489(11) 0.0382(10) -0.0208(10) -0.0135(10) -0.0069(8)
C15 0.0695(13) 0.0509(11) 0.0483(11) -0.0207(10) -0.0217(10) -0.0033(9)
C16 0.0533(10) 0.0504(11) 0.0482(10) -0.0163(9) -0.0097(8) -0.0093(8)
C17 0.0515(10) 0.0382(9) 0.0369(9) -0.0126(7) -0.0058(7) -0.0093(7)
C18 0.0404(9) 0.0645(12) 0.0544(11) -0.0222(9) -0.0022(8) -0.0182(9)
C19 0.0436(9) 0.0446(10) 0.0521(10) -0.0178(8) -0.0080(8) -0.0076(8)
C20 0.0440(9) 0.0537(11) 0.0533(11) -0.0188(8) -0.0104(8) -0.0047(9)
C21 0.0445(10) 0.0598(12) 0.0605(13) -0.0168(9) -0.0122(9) -0.0055(10)
C22 0.0465(10) 0.0530(11) 0.0535(11) -0.0109(8) -0.0035(8) -0.0125(9)
C23 0.0511(11) 0.0640(13) 0.0496(11) -0.0178(9) -0.0018(9) -0.0125(9)
C24 0.0686(14) 0.0659(14) 0.0546(12) -0.0161(11) -0.0073(10) -0.0131(10)
C25 0.0903(18) 0.0600(14) 0.0698(16) -0.0240(13) -0.0191(13) -0.0141(12)
O1W 0.0837(13) 0.1035(15) 0.0932(14) -0.0528(12) -0.0186(10) 0.0064(11)
O2W 0.0645(10) 0.1148(15) 0.0659(10) -0.0362(10) -0.0095(8) -0.0285(10)
Cl1 0.0528(3) 0.0554(3) 0.0500(3) -0.0148(2) -0.0069(2) -0.0081(2)
Cl2 0.0503(3) 0.0738(4) 0.0573(3) -0.0211(3) -0.0040(2) -0.0131(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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 -0.10057(15) 0.90031(16) 0.38903(12) 0.0428(4) Uani . . 1.000 N
N2 0.12677(15) 0.78637(14) 0.40517(11) 0.0381(4) Uani . . 1.000 N
N3 0.44189(16) 0.66596(16) 0.14148(11) 0.0454(5) Uani . . 1.000 N
N4 0.64901(16) 0.63512(16) 0.04270(12) 0.0458(5) Uani . . 1.000 N
N5 -0.5325(3) 0.9738(3) 0.13791(19) 0.0855(9) Uani . . 1.000 N
N6 0.9234(3) 1.0061(3) -0.1195(2) 0.0994(11) Uani . . 1.000 N
C1 0.00551(18) 0.77514(19) 0.40884(14) 0.0423(5) Uani . . 1.000 C
C2 -0.04630(18) 1.00040(18) 0.37090(13) 0.0404(5) Uani . . 1.000 C
C3 -0.1118(2) 1.1449(2) 0.34932(15) 0.0508(6) Uani . . 1.000 C
C4 -0.0243(3) 1.2126(2) 0.33849(16) 0.0587(7) Uani . . 1.000 C
C5 0.1207(3) 1.1391(2) 0.35091(17) 0.0579(7) Uani . . 1.000 C
C6 0.1852(2) 0.9955(2) 0.37441(15) 0.0474(6) Uani . . 1.000 C
C7 0.09840(17) 0.92759(17) 0.38247(12) 0.0376(5) Uani . . 1.000 C
C8 0.26509(18) 0.66833(19) 0.42543(14) 0.0436(5) Uani . . 1.000 C
C9 0.37953(19) 0.6643(2) 0.33081(14) 0.0451(5) Uani . . 1.000 C
C10 0.3302(2) 0.6716(3) 0.23348(15) 0.0544(7) Uani . . 1.000 C
C11 0.57801(19) 0.64014(19) 0.13959(14) 0.0461(6) Uani . . 1.000 C
C12 0.55243(19) 0.65813(18) -0.02259(14) 0.0438(5) Uani . . 1.000 C
C13 0.5707(2) 0.6571(2) -0.12813(15) 0.0521(6) Uani . . 1.000 C
C14 0.4503(3) 0.6809(2) -0.16688(16) 0.0584(7) Uani . . 1.000 C
C15 0.3173(3) 0.7048(2) -0.10379(16) 0.0569(7) Uani . . 1.000 C
C16 0.2997(2) 0.7041(2) 0.00100(16) 0.0524(6) Uani . . 1.000 C
C17 0.4208(2) 0.67908(18) 0.04035(14) 0.0442(5) Uani . . 1.000 C
C18 -0.2516(2) 0.9283(2) 0.39298(16) 0.0524(6) Uani . . 1.000 C
C19 -0.28770(19) 0.9430(2) 0.28764(15) 0.0473(6) Uani . . 1.000 C
C20 -0.4482(2) 0.9799(2) 0.30018(16) 0.0518(6) Uani . . 1.000 C
C21 -0.4950(2) 0.9783(2) 0.20819(18) 0.0577(7) Uani . . 1.000 C
C22 0.8033(2) 0.5998(2) 0.01247(17) 0.0551(6) Uani . . 1.000 C
C23 0.8401(2) 0.7197(2) -0.05698(17) 0.0581(7) Uani . . 1.000 C
C24 0.8160(3) 0.8273(3) 0.00065(19) 0.0677(8) Uani . . 1.000 C
C25 0.8761(3) 0.9285(3) -0.0660(2) 0.0743(9) Uani . . 1.000 C
O1W 0.1555(2) 0.4021(2) 0.43591(17) 0.0937(8) Uani . . 1.000 O
O2W 0.27927(19) 0.4026(2) 0.67187(14) 0.0796(7) Uani . . 1.000 O
Cl1 0.48420(5) 0.27915(5) 0.45865(4) 0.0565(2) Uani . . 1.000 Cl
Cl2 0.03459(5) 0.56589(6) 0.21851(4) 0.0632(2) Uani . . 1.000 Cl
H1A -0.00386 0.69135 0.42327 0.0508 Uiso . . 1.000 H
H3A -0.20871 1.19339 0.34255 0.0609 Uiso . . 1.000 H
H4A -0.06304 1.30938 0.32254 0.0705 Uiso . . 1.000 H
H5A 0.17553 1.18870 0.34306 0.0694 Uiso . . 1.000 H
H6A 0.28116 0.94699 0.38427 0.0569 Uiso . . 1.000 H
H8A 0.25178 0.58210 0.44535 0.0524 Uiso . . 1.000 H
H8B 0.29746 0.67455 0.48416 0.0524 Uiso . . 1.000 H
H9A 0.40565 0.74190 0.31867 0.0541 Uiso . . 1.000 H
H9B 0.46412 0.57892 0.34565 0.0541 Uiso . . 1.000 H
H10A 0.30297 0.59458 0.24597 0.0653 Uiso . . 1.000 H
H10B 0.24627 0.75743 0.21823 0.0653 Uiso . . 1.000 H
H11A 0.61855 0.62729 0.19782 0.0553 Uiso . . 1.000 H
H13A 0.65870 0.64124 -0.17002 0.0625 Uiso . . 1.000 H
H14A 0.45750 0.68109 -0.23705 0.0701 Uiso . . 1.000 H
H15A 0.23886 0.72154 -0.13363 0.0683 Uiso . . 1.000 H
H16A 0.21172 0.71951 0.04291 0.0628 Uiso . . 1.000 H
H18A -0.31169 1.01338 0.41686 0.0628 Uiso . . 1.000 H
H18B -0.27216 0.85289 0.44370 0.0628 Uiso . . 1.000 H
H19A -0.23352 0.85635 0.26498 0.0568 Uiso . . 1.000 H
H19B -0.26433 1.01579 0.23531 0.0568 Uiso . . 1.000 H
H20A -0.47182 0.91431 0.36050 0.0622 Uiso . . 1.000 H
H20B -0.50042 1.07193 0.31449 0.0622 Uiso . . 1.000 H
H22A 0.84356 0.52512 -0.02411 0.0662 Uiso . . 1.000 H
H22B 0.84836 0.56515 0.07593 0.0662 Uiso . . 1.000 H
H23A 0.93980 0.68325 -0.08719 0.0698 Uiso . . 1.000 H
H23B 0.78259 0.76478 -0.11446 0.0698 Uiso . . 1.000 H
H24A 0.71417 0.87611 0.02031 0.0812 Uiso . . 1.000 H
H24B 0.86082 0.78109 0.06461 0.0812 Uiso . . 1.000 H
H201 0.26466 0.36535 0.42204 0.1406 Uiso . . 1.000 H
H202 0.12206 0.44395 0.35934 0.1406 Uiso . . 1.000 H
H101 0.18699 0.41937 0.68584 0.1194 Uiso . . 1.000 H
H102 0.31819 0.38347 0.60184 0.1194 Uiso . . 1.000 H
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
O1W H202 . . 1.0689 no
O1W H201 . . 1.0225 no
O2W H102 . . 0.9791 no
O2W H101 . . 0.8863 no
N1 C2 . . 1.393(3) yes
N1 C18 . . 1.471(3) yes
N1 C1 . . 1.328(3) yes
N2 C8 . . 1.474(3) yes
N2 C7 . . 1.395(2) yes
N2 C1 . . 1.328(3) yes
N3 C11 . . 1.328(3) yes
N3 C17 . . 1.390(2) yes
N3 C10 . . 1.477(3) yes
N4 C11 . . 1.338(2) yes
N4 C12 . . 1.399(3) yes
N4 C22 . . 1.471(3) yes
N5 C21 . . 1.138(4) yes
N6 C25 . . 1.149(4) yes
C2 C3 . . 1.389(3) no
C2 C7 . . 1.393(3) no
C3 C4 . . 1.385(4) no
C4 C5 . . 1.398(4) no
C5 C6 . . 1.380(3) no
C6 C7 . . 1.390(3) no
C8 C9 . . 1.517(3) yes
C9 C10 . . 1.497(3) yes
C12 C13 . . 1.391(3) no
C12 C17 . . 1.395(3) no
C13 C14 . . 1.380(4) no
C14 C15 . . 1.404(4) no
C15 C16 . . 1.377(3) no
C16 C17 . . 1.387(3) no
C18 C19 . . 1.505(3) yes
C19 C20 . . 1.530(3) yes
C20 C21 . . 1.454(3) yes
C22 C23 . . 1.512(3) yes
C23 C24 . . 1.514(4) yes
C24 C25 . . 1.477(4) yes
C1 H1A . . 0.9300 no
C3 H3A . . 0.9300 no
C4 H4A . . 0.9296 no
C5 H5A . . 0.9298 no
C6 H6A . . 0.9302 no
C8 H8A . . 0.9700 no
C8 H8B . . 0.9700 no
C9 H9A . . 0.9696 no
C9 H9B . . 0.9702 no
C10 H10B . . 0.9697 no
C10 H10A . . 0.9702 no
C11 H11A . . 0.9300 no
C13 H13A . . 0.9298 no
C14 H14A . . 0.9301 no
C15 H15A . . 0.9299 no
C16 H16A . . 0.9301 no
C18 H18B . . 0.9695 no
C18 H18A . . 0.9704 no
C19 H19B . . 0.9700 no
C19 H19A . . 0.9702 no
C20 H20A . . 0.9696 no
C20 H20B . . 0.9703 no
C22 H22A . . 0.9698 no
C22 H22B . . 0.9701 no
C23 H23B . . 0.9697 no
C23 H23A . . 0.9704 no
C24 H24A . . 0.9702 no
C24 H24B . . 0.9699 no