#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009085.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_2009085
loop_
_publ_author_name
'De-Chun Zhang'
'Li-Qin Ge'
'Tian-Zhu Zhang'
'Yan-Qiu Zhang'
'Kai-Bei Yu'
_publ_section_title
;
 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium tetraphenylborate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1938
_journal_page_last               1939
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H18 N O2 + , B(C6H5)4 -'
_chemical_formula_sum            'C40 H38 B N O2'
_chemical_formula_weight         575.52
_chemical_melting_point          227-228
_chemical_name_common
;
'N-methyl-3',4'-dimethoxy-4-stilbazolium tetraphenylborate'
;
_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                 99.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.325(2)
_cell_length_b                   16.996(2)
_cell_length_c                   17.193(2)
_cell_measurement_temperature    290(2)
_cell_volume                     3261.2(8)
_diffrn_ambient_temperature      290(2)
_exptl_crystal_density_diffrn    1.172
_[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               2009085
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_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
O1 .0544(11) .0662(11) .0865(13) -.0124(10) -.0009(9) -.0104(10)
O2 .0532(10) .0718(12) .0667(12) -.0086(9) .0154(9) -.0080(10)
N .0597(13) .0549(13) .0506(12) .0018(11) .0252(10) .0047(11)
B .0463(14) .0446(14) .0408(13) -.0020(14) .0067(11) .0031(13)
C1 .089(2) .099(2) .051(2) -.002(2) .013(2) -.009(2)
C2 .077(2) .065(2) .053(2) .004(2) .0276(14) .0122(15)
C3 .072(2) .052(2) .071(2) -.0039(14) .0316(15) .0139(15)
C4 .0534(15) .0470(15) .062(2) .0006(13) .0184(13) -.0013(13)
C5 .063(2) .054(2) .050(2) -.0002(14) .0184(13) .0069(13)
C6 .060(2) .0498(15) .052(2) -.0072(13) .0186(13) .0054(13)
C7 .062(2) .052(2) .081(2) -.0076(14) .0220(15) .0021(15)
C8 .055(2) .058(2) .068(2) -.0032(13) .0166(14) .0103(14)
C9 .0527(15) .049(2) .065(2) -.0026(13) .0105(13) .0026(13)
C10 .061(2) .060(2) .064(2) -.004(2) .0151(14) .0072(14)
C11 .0466(15) .051(2) .093(2) -.0059(13) .014(2) .012(2)
C12 .0431(14) .0452(15) .070(2) .0018(12) .0001(13) -.0030(13)
C13 .0438(14) .0467(15) .064(2) .0017(12) .0105(13) .0010(12)
C14 .0451(14) .0491(15) .066(2) -.0045(12) .0079(12) .0018(13)
C15 .081(2) .092(3) .107(2) -.037(2) -.010(2) -.003(2)
C16 .060(2) .088(2) .084(2) -.005(2) .0242(15) .005(2)
C17 .0418(13) .0451(14) .0391(12) -.0021(11) .0105(10) .0093(11)
C18 .0483(15) .058(2) .0443(13) -.0074(13) .0061(11) .0064(12)
C19 .044(2) .084(2) .061(2) .001(2) .0069(13) .018(2)
C20 .054(2) .065(2) .080(2) .0131(15) .024(2) .019(2)
C21 .064(2) .056(2) .069(2) .0017(14) .0309(15) .0029(14)
C22 .0456(14) .0509(14) .0530(14) -.0023(13) .0141(11) .0026(12)
C23 .0487(15) .052(2) .0477(14) .0102(13) .0124(11) .0060(12)
C24 .060(2) .056(2) .068(2) .0046(15) .0204(13) .0090(14)
C25 .079(2) .058(2) .111(3) .014(2) .040(2) .035(2)
C26 .087(2) .088(2) .077(2) .034(2) .034(2) .043(2)
C27 .080(2) .095(2) .052(2) .030(2) .0183(15) .021(2)
C28 .066(2) .065(2) .050(2) .0092(14) .0132(13) .0106(13)
C29 .0460(14) .0526(15) .0321(12) .0017(12) .0062(10) -.0029(11)
C30 .0416(14) .060(2) .0561(15) -.0052(13) .0090(11) -.0035(13)
C31 .056(2) .070(2) .088(2) -.011(2) .025(2) -.004(2)
C32 .049(2) .103(3) .097(2) -.024(2) .027(2) -.025(2)
C33 .041(2) .116(3) .062(2) .008(2) .0031(13) -.012(2)
C34 .050(2) .072(2) .0541(15) .0087(15) .0060(12) -.0007(14)
C35 .0478(14) .0500(15) .0483(14) -.0061(13) .0120(11) -.0009(12)
C36 .063(2) .063(2) .051(2) -.0102(14) .0157(13) -.0074(14)
C37 .072(2) .102(3) .048(2) -.026(2) .0177(14) -.007(2)
C38 .076(2) .098(3) .081(2) -.023(2) .032(2) -.044(2)
C39 .076(2) .078(2) .087(2) .003(2) .019(2) -.024(2)
C40 .064(2) .059(2) .068(2) .0024(14) .0127(14) -.0145(14)
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_disorder_group
_atom_site_type_symbol
O1 1.0962(2) .52460(10) .65637(11) .0705(5) Uani d . 1 . O
O2 .90442(14) .44286(10) .65491(10) .0633(5) Uani d . 1 . O
N .7285(2) .26105(12) .10385(11) .0533(5) Uani d . 1 . N
B .4826(3) .25256(14) .3841(2) .0440(6) Uani d . 1 . B
C1 .6672(3) .2208(2) .03308(14) .0798(9) Uani d . 1 . C
H1A .5961 .1958 .0445 .096 Uiso calc R 1 . H
H1B .7195 .1818 .0170 .096 Uiso calc R 1 . H
H1C .6459 .2584 -.0086 .096 Uiso calc R 1 . H
C2 .7919(3) .3259(2) .0965(2) .0634(7) Uani d . 1 . C
H2 .7965 .3451 .0464 .076 Uiso calc R 1 . H
C3 .8491(2) .3640(2) .1600(2) .0627(7) Uani d . 1 . C
H3 .8930 .4089 .1531 .075 Uiso calc R 1 . H
C4 .8446(2) .33807(15) .23630(14) .0533(6) Uani d . 1 . C
C5 .7793(2) .26946(15) .24190(14) .0545(6) Uani d . 1 . C
H5 .7741 .24863 .29123 .065 Uiso calc R 1 . H
C6 .7231(2) .23288(15) .17562(14) .0530(6) Uani d . 1 . C
H6 .6798 .18715 .18034 .064 Uiso calc R 1 . H
C7 .9052(2) .38160(15) .3046(2) .0639(7) Uani d . 1 . C
H7 .9599 .41999 .2958 .077 Uiso calc R 1 . H
C8 .8884(2) .3708(2) .3775(2) .0597(7) Uani d . 1 . C
H8 .8331 .3323 .3850 .072 Uiso calc R 1 . H
C9 .9468(2) .41247(14) .44873(15) .0555(6) Uani d . 1 . C
C10 1.0496(2) .45611(15) .4506(2) .0613(7) Uani d . 1 . C
H10 1.0842 .45958 .4054 .074 Uiso calc R 1 . H
C11 1.1025(2) .49486(14) .5182(2) .0634(7) Uani d . 1 . C
H11 1.1714 .52461 .5182 .076 Uiso calc R 1 . H
C12 1.0525(2) .48921(14) .5861(2) .0538(6) Uani d . 1 . C
C13 .9482(2) .44483(15) .58480(14) .0512(6) Uani d . 1 . C
C14 .8965(2) .40757(14) .51665(15) .0535(6) Uani d . 1 . C
H14 .8267 .37858 .51604 .064 Uiso calc R 1 . H
C15 1.2021(3) .5715(2) .6603(2) .0963(11) Uani d . 1 . C
H15A 1.2670 .5390 .6498 .116 Uiso calc R 1 . H
H15B 1.2224 .5941 .7120 .116 Uiso calc R 1 . H
H15C 1.1879 .6127 .6217 .116 Uiso calc R 1 . H
C16 .7869(2) .4121(2) .6526(2) .0760(8) Uani d . 1 . C
H16A .7664 .4141 .7045 .091 Uiso calc R 1 . H
H16B .7843 .3586 .6346 .091 Uiso calc R 1 . H
H16C .7306 .4430 .6171 .091 Uiso calc R 1 . H
C17 .5988(2) .19319(13) .38770(12) .0416(5) Uani d . 1 . C
C18 .7072(2) .20191(15) .43861(13) .0505(6) Uani d . 1 . C
H18 .7144 .24130 .47666 .061 Uiso calc R 1 . H
C19 .8063(2) .1535(2) .4347(2) .0633(7) Uani d . 1 . C
H19 .8777 .1617 .4694 .076 Uiso calc R 1 . H
C20 .7984(3) .0943(2) .3803(2) .0650(7) Uani d . 1 . C
H20 .8634 .0614 .3782 .078 Uiso calc R 1 . H
C21 .6932(2) .0844(2) .32890(15) .0605(7) Uani d . 1 . C
H21 .6870 .0449 .29093 .073 Uiso calc R 1 . H
C22 .5959(2) .13246(14) .33291(14) .0491(6) Uani d . 1 . C
H22 .5254 .12390 .29745 .059 Uiso calc R 1 . H
C23 .4904(2) .30831(14) .30680(13) .0489(6) Uani d . 1 . C
C24 .5569(2) .3776(2) .3097(2) .0606(7) Uani d . 1 . C
H24 .5935 .3967 .3586 .073 Uiso calc R 1 . H
C25 .5705(3) .4194(2) .2421(2) .0799(9) Uani d . 1 . C
H25 .6144 .4659 .2467 .096 Uiso calc R 1 . H
C26 .5194(3) .3925(2) .1680(2) .0820(10) Uani d . 1 . C
H26 .5293 .4200 .1228 .098 Uiso calc R 1 . H
C27 .4543(3) .3247(2) .1628(2) .0749(9) Uani d . 1 . C
H27 .4195 .3055 .1136 .090 Uiso calc R 1 . H
C28 .4396(2) .2840(2) .23046(14) .0602(7) Uani d . 1 . C
H28 .3937 .2383 .22492 .072 Uiso calc R 1 . H
C29 .3566(2) .20366(14) .37265(11) .0436(6) Uani d . 1 . C
C30 .3459(2) .1267(2) .39686(14) .0524(6) Uani d . 1 . C
H30 .4158 .1006 .41880 .063 Uiso calc R 1 . H
C31 .2391(3) .0858(2) .3909(2) .0697(8) Uani d . 1 . C
H31 .2383 .0339 .4079 .084 Uiso calc R 1 . H
C32 .1349(3) .1228(2) .3596(2) .0815(10) Uani d . 1 . C
H32 .0623 .0962 .3546 .098 Uiso calc R 1 . H
C33 .1383(2) .2002(2) .33533(15) .0739(9) Uani d . 1 . C
H33 .0676 .2260 .31438 .089 Uiso calc R 1 . H
C34 .2460(2) .2394(2) .34206(14) .0589(7) Uani d . 1 . C
H34 .2458 .2915 .32575 .071 Uiso calc R 1 . H
C35 .4840(2) .30393(14) .46481(13) .0482(6) Uani d . 1 . C
C36 .5180(2) .2702(2) .53896(14) .0584(7) Uani d . 1 . C
H36 .5460 .2187 .54199 .070 Uiso calc R 1 . H
C37 .5119(3) .3103(2) .60894(15) .0732(9) Uani d . 1 . C
H37 .5368 .2859 .65738 .088 Uiso calc R 1 . H
C38 .4686(3) .3864(2) .6058(2) .0828(10) Uani d . 1 . C
H38 .4644 .4140 .6520 .099 Uiso calc R 1 . H
C39 .4322(3) .4205(2) .5341(2) .0795(9) Uani d . 1 . C
H39 .4020 .4715 .5314 .095 Uiso calc R 1 . H
C40 .4393(2) .3806(2) .4659(2) .0637(7) Uani d . 1 . C
H40 .4132 .4057 .4180 .076 Uiso calc R 1 . H
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
O1 C12 . 1.365(3) yes
O1 C15 . 1.432(3) yes
O2 C13 . 1.379(3) yes
O2 C16 . 1.424(3) yes
N C2 . 1.334(3) yes
N C6 . 1.335(3) yes
N C1 . 1.464(3) yes
B C29 . 1.634(4) yes
B C35 . 1.638(3) yes
B C23 . 1.647(3) yes
B C17 . 1.651(4) yes
C2 C3 . 1.338(4) ?
C3 C4 . 1.392(3) ?
C4 C5 . 1.393(3) ?
C4 C7 . 1.457(3) yes
C5 C6 . 1.358(3) ?
C7 C8 . 1.312(3) yes
C8 C9 . 1.471(4) yes
C9 C10 . 1.376(3) ?
C9 C14 . 1.386(3) ?
C10 C11 . 1.381(3) ?
C11 C12 . 1.384(3) ?
C12 C13 . 1.398(3) ?
C13 C14 . 1.372(3) ?
C17 C18 . 1.390(3) ?
C17 C22 . 1.394(3) ?
C18 C19 . 1.401(3) ?
C19 C20 . 1.367(4) ?
C20 C21 . 1.368(3) ?
C21 C22 . 1.383(3) ?
C23 C24 . 1.395(3) ?
C23 C28 . 1.403(3) ?
C24 C25 . 1.393(4) ?
C25 C26 . 1.384(4) ?
C26 C27 . 1.362(4) ?
C27 C28 . 1.387(3) ?
C29 C30 . 1.383(3) ?
C29 C34 . 1.411(3) ?
C30 C31 . 1.384(3) ?
C31 C32 . 1.364(4) ?
C32 C33 . 1.383(4) ?
C33 C34 . 1.376(4) ?
C35 C36 . 1.391(3) ?
C35 C40 . 1.399(3) ?
C36 C37 . 1.394(3) ?
C37 C38 . 1.381(4) ?
C38 C39 . 1.361(4) ?
C39 C40 . 1.369(4) ?