#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011669.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_2011669
loop_
_publ_author_name
'Coe, Benjamin J.'
'Harris, James A.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
trans-4-[4-(Dimethylamino)phenyliminomethyl]-N-phenylpyridinium
hexafluorophosphate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1487
_journal_page_last               1489
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H20 N3 + , P F6 -'
_chemical_formula_sum            'C20 H20 F6 N3 P'
_chemical_formula_weight         447.36
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3044(4)
_cell_length_b                   10.6009(3)
_cell_length_c                   11.6549(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1941.10(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.531
_[local]_cod_cif_authors_sg_H-M  'C 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               2011669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 .24675(13) .37546(19) .4277(2) .0281(4) Uani d . 1 . . N
N2 .07694(13) .5322(2) .5957(2) .0302(5) Uani d . 1 . . N
N3 -.11816(14) .6445(2) .7961(3) .0411(6) Uani d . 1 . . N
C1 .29748(15) .3621(2) .3741(2) .0279(5) Uani d . 1 . . C
C2 .37421(17) .4255(2) .4405(3) .0322(6) Uani d . 1 . . C
H2 .3928 .4759 .5187 .047(8) Uiso calc R 1 . . H
C3 .42324(17) .4132(2) .3888(3) .0369(7) Uani d . 1 . . C
H3 .4753 .4543 .4329 .043(8) Uiso calc R 1 . . H
C4 .39333(17) .3386(2) .2704(3) .0367(6) Uani d . 1 . . C
H4 .4253 .3310 .2344 .029(7) Uiso calc R 1 . . H
C5 .31675(16) .2757(2) .2059(3) .0351(6) Uani d . 1 . . C
H5 .2977 .2261 .1269 .040(8) Uiso calc R 1 . . H
C6 .26808(16) .2857(2) .2576(3) .0312(5) Uani d . 1 . . C
H6 .2169 .2422 .2154 .033(7) Uiso calc R 1 . . H
C7 .14696(15) .4046(2) .5252(2) .0288(5) Uani d . 1 . . C
C8 .17283(17) .2858(2) .5134(3) .0316(5) Uani d . 1 . . C
H8 .1566 .2146 .5389 .044(8) Uiso calc R 1 . . H
C9 .22194(16) .2730(2) .4644(3) .0301(5) Uani d . 1 . . C
H9 .2385 .1930 .4563 .052(9) Uiso calc R 1 . . H
C10 .22193(16) .4926(2) .4380(3) .0291(5) Uani d . 1 . . C
H10 .2391 .5627 .4124 .034(7) Uiso calc R 1 . . H
C11 .17241(15) .5092(2) .4850(2) .0290(5) Uani d . 1 . . C
H11 .1555 .5899 .4904 .045(8) Uiso calc R 1 . . H
C12 .09424(15) .4203(2) .5760(3) .0304(5) Uani d . 1 . . C
H12 .0731 .3501 .5941 .035(7) Uiso calc R 1 . . H
C13 .02629(15) .5525(2) .6431(3) .0285(5) Uani d . 1 . . C
C14 -.01263(15) .4589(2) .6732(3) .0311(5) Uani d . 1 . . C
H14 -.0056 .3746 .6603 .022(6) Uiso calc R 1 . . H
C15 -.06039(16) .4889(2) .7210(3) .0317(5) Uani d . 1 . . C
H15 -.0857 .4247 .7389 .036(7) Uiso calc R 1 . . H
C16 -.07240(16) .6169(2) .7440(3) .0313(5) Uani d . 1 . . C
C17 -.03350(16) .7098(2) .7149(3) .0339(6) Uani d . 1 . . C
H17 -.0395 .7942 .7295 .032(7) Uiso calc R 1 . . H
C18 .01388(16) .6783(2) .6646(3) .0327(6) Uani d . 1 . . C
H18 .0382 .7424 .6444 .048(9) Uiso calc R 1 . . H
C19 -.16634(18) .5472(3) .8099(3) .0395(7) Uani d . 1 . . C
H19A -.1940 .5836 .8489 .083(13) Uiso calc R 1 . . H
H19B -.1284 .4817 .8711 .057(10) Uiso calc R 1 . . H
H19C -.2084 .5124 .7187 .037(7) Uiso calc R 1 . . H
C20 -.1200(2) .7718(3) .8387(3) .0448(7) Uani d . 1 . . C
H20A -.1545 .7744 .8735 .098(15) Uiso calc R 1 . . H
H20B -.1435 .8273 .7592 .046(8) Uiso calc R 1 . . H
H20C -.0631 .7982 .9117 .096(15) Uiso calc R 1 . . H
P1 .62278(4) .41335(5) .31783(7) .02990(18) Uani d . 1 . . P
F1 .67777(11) .30287(16) .3124(2) .0500(4) Uani d . 1 . . F
F2 .56834(12) .52115(16) .3248(2) .0555(5) Uani d . 1 . . F
F3 .70799(11) .46850(15) .45444(18) .0554(5) Uani d . 1 . . F
F4 .60867(11) .32515(17) .41289(19) .0534(5) Uani d . 1 . . F
F5 .63678(12) .5012(2) .2230(2) .0633(5) Uani d . 1 . . F
F6 .53763(10) .35838(17) .17980(17) .0505(4) Uani d . 1 . . F
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 .0281(11) .0258(11) .0272(10) -.0018(9) .0143(9) -.0003(8)
N2 .0270(11) .0332(12) .0247(10) -.0022(9) .0118(9) .0011(8)
N3 .0408(14) .0332(13) .0562(15) -.0030(10) .0321(12) -.0114(11)
C1 .0276(13) .0246(12) .0304(13) .0047(10) .0162(11) .0045(9)
C2 .0314(15) .0272(13) .0360(13) .0002(10) .0185(12) .0027(11)
C3 .0308(15) .0285(14) .0483(17) .0003(10) .0213(14) .0064(11)
C4 .0337(15) .0348(15) .0467(15) .0099(12) .0263(13) .0081(12)
C5 .0354(15) .0320(14) .0369(14) .0093(11) .0204(12) .0047(11)
C6 .0251(12) .0283(13) .0344(13) .0032(10) .0139(11) .0011(10)
C7 .0235(13) .0326(14) .0234(12) -.0039(10) .0097(11) .0007(9)
C8 .0316(13) .0289(13) .0274(12) -.0034(10) .0133(11) .0024(10)
C9 .0290(13) .0271(13) .0294(12) -.0033(10) .0141(11) .0007(10)
C10 .0304(13) .0247(12) .0288(12) -.0033(10) .0153(11) -.0004(10)
C11 .0287(13) .0273(13) .0265(12) -.0027(10) .0136(11) -.0005(10)
C12 .0265(13) .0340(14) .0269(12) -.0054(10) .0133(11) .0017(9)
C13 .0234(12) .0298(12) .0258(12) -.0019(10) .0105(10) .0005(10)
C14 .0297(14) .0232(13) .0371(14) -.0016(10) .0175(12) -.0021(10)
C15 .0318(13) .0267(13) .0394(14) -.0057(11) .0223(12) -.0036(10)
C16 .0238(13) .0314(13) .0321(13) -.0007(11) .0124(11) -.0038(11)
C17 .0304(14) .0227(12) .0354(13) .0009(10) .0116(11) -.0005(10)
C18 .0289(13) .0259(13) .0313(13) -.0029(10) .0107(12) .0029(10)
C19 .0300(15) .0484(17) .0412(16) -.0022(13) .0213(14) -.0088(13)
C20 .0419(17) .0374(16) .0468(16) .0034(12) .0210(15) -.0112(13)
P1 .0292(3) .0244(3) .0335(3) -.0010(3) .0167(3) -.0003(3)
F1 .0422(10) .0440(9) .0675(12) .0033(8) .0339(9) -.0112(8)
F2 .0578(11) .0338(9) .0776(13) .0132(8) .0409(10) -.0020(8)
F3 .0465(10) .0397(10) .0461(10) -.0051(8) .0077(8) -.0070(8)
F4 .0631(12) .0481(9) .0616(11) .0058(9) .0435(10) .0180(8)
F5 .0553(12) .0724(13) .0633(12) -.0022(9) .0350(10) .0274(10)
F6 .0358(10) .0496(10) .0463(10) -.0052(8) .0126(8) -.0110(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C9 . 1.353(3) yes
N1 C10 . 1.361(3) yes
N1 C1 . 1.443(3) yes
N2 C12 . 1.288(3) yes
N2 C13 . 1.392(3) yes
N3 C16 . 1.363(3) yes
N3 C20 . 1.445(4) yes
N3 C19 . 1.459(3) yes
C1 C2 . 1.383(4) yes
C1 C6 . 1.388(3) yes
C2 C3 . 1.392(4) yes
C2 H2 . .9300 ?
C3 C4 . 1.392(4) yes
C3 H3 . .9300 ?
C4 C5 . 1.380(4) yes
C4 H4 . .9300 ?
C5 C6 . 1.384(3) yes
C5 H5 . .9300 ?
C6 H6 . .9300 ?
C7 C8 . 1.391(4) yes
C7 C11 . 1.399(3) yes
C7 C12 . 1.454(3) yes
C8 C9 . 1.368(4) yes
C8 H8 . .9300 ?
C9 H9 . .9300 ?
C10 C11 . 1.362(3) yes
C10 H10 . .9300 ?
C11 H11 . .9300 ?
C12 H12 . .9300 ?
C13 C18 . 1.403(4) yes
C13 C14 . 1.406(3) yes
C14 C15 . 1.362(3) yes
C14 H14 . .9300 ?
C15 C16 . 1.428(4) yes
C15 H15 . .9300 ?
C16 C17 . 1.395(4) yes
C17 C18 . 1.384(4) yes
C17 H17 . .9300 ?
C18 H18 . .9300 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 H20A . .9600 ?
C20 H20B . .9600 ?
C20 H20C . .9600 ?
P1 F5 . 1.5839(18) ?
P1 F2 . 1.5863(16) ?
P1 F4 . 1.5897(16) ?
P1 F3 . 1.5933(17) ?
P1 F6 . 1.5988(17) ?
P1 F1 . 1.6061(16) ?