#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011302.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_2011302
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1122
_journal_page_last  1123
_publ_section_title
;
4-[2-(4-Methoxyphenyl)ethenyl]-N-methylpyridinium tetraphenylborate
;
loop_
_publ_author_name
  'Li, Shu-Jin'
  'Zhang, De-Chun'
  'Huang, Zhong-Lin'
  'Zhang, Yan-Qiu'
  'Yu, Kai-Bei'
_chemical_name_common
;
N-methyl-4'-methoxy-4-stilbazolium tetraphenylborate
;
_chemical_formula_moiety  'C15 H16 N O + , C24 H20 B -'
_chemical_formula_sum  'C39 H36 B N O'
_chemical_formula_weight  545.50
_chemical_melting_point  '509-510'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  13.029(2)
_cell_length_b  10.819(2)
_cell_length_c  21.660(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.160(10)
_cell_angle_gamma  90.00
_cell_volume  3014.3(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.202
_diffrn_ambient_temperature  296(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
  O  .10266(9)  .19999(12)  .53477(6)  .0769(4) Uani d . 1 . . O
  N  .29052(10)  -.74021(13)  .65390(6)  .0595(4) Uani d . 1 . . N
  B  .69076(13)  -.64864(16)  .65696(7)  .0442(4) Uani d . 1 . . B
  C1  .33552(16)  -.86130(17)  .67301(8)  .0823(6) Uani d . 1 . . C
  H1A  .3487  -.9059  .6368  .099 Uiso calc R 1 . . H
  H1B  .2877  -.9072  .6936  .099 Uiso calc R 1 . . H
  H1C  .3995  -.8500  .7012  .099 Uiso calc R 1 . . H
  C2  .22191(14)  -.68803(17)  .68588(8)  .0672(5) Uani d . 1 . . C
  H2  .1996  -.7314  .7184  .081 Uiso calc R 1 . . H
  C3  .18459(13)  -.57303(18)  .67152(8)  .0665(5) Uani d . 1 . . C
  H3  .1369  -.5388  .6943  .080 Uiso calc R 1 . . H
  C4  .21622(12)  -.50480(16)  .62314(7)  .0541(4) Uani d . 1 . . C
  C5  .28438(12)  -.56409(16)  .58945(7)  .0597(4) Uani d . 1 . . C
  H5  .3053  -.5246  .5554  .072 Uiso calc R 1 . . H
  C6  .32044(13)  -.67866(17)  .60586(7)  .0638(5) Uani d . 1 . . C
  H6  .3672  -.7158  .5833  .077 Uiso calc R 1 . . H
  C7  .18011(13)  -.37902(17)  .61133(7)  .0614(5) Uani d . 1 . . C
  H7  .1262  -.3529  .6316  .074 Uiso calc R 1 . . H
  C8  .21639(12)  -.29757(16)  .57449(7)  .0590(4) Uani d . 1 . . C
  H8  .2672  -.3256  .5522  .071 Uiso calc R 1 . . H
  C9  .18524(12)  -.16908(16)  .56520(7)  .0552(4) Uani d . 1 . . C
  C10  .10596(13)  -.11727(17)  .59262(8)  .0674(5) Uani d . 1 . . C
  H10  .0718  -.1664  .6182  .081 Uiso calc R 1 . . H
  C11  .07637(14)  .00368(17)  .58330(8)  .0665(5) Uani d . 1 . . C
  H11  .0228  .0354  .6023  .080 Uiso calc R 1 . . H
  C12  .12592(13)  .07825(17)  .54584(7)  .0591(4) Uani d . 1 . . C
  C13  .20576(13)  .02960(18)  .51816(8)  .0679(5) Uani d . 1 . . C
  H13  .2400  .0795  .4930  .082 Uiso calc R 1 . . H
  C14  .23460(13)  -.09173(18)  .52766(7)  .0645(5) Uani d . 1 . . C
  H14  .2882  -.1230  .5086  .077 Uiso calc R 1 . . H
  C15  .01622(14)  .25046(17)  .55875(9)  .0774(5) Uani d . 1 . . C
  H15A  -.0453  .2044  .5428  .093 Uiso calc R 1 . . H
  H15B  .0069  .3353  .5460  .093 Uiso calc R 1 . . H
  H15C  .0287  .2458  .6036  .093 Uiso calc R 1 . . H
  C16  .61630(11)  -.63389(13)  .71136(6)  .0420(3) Uani d . 1 . . C
  C17  .63123(12)  -.69754(14)  .76809(7)  .0549(4) Uani d . 1 . . C
  H17  .6890  -.7487  .7773  .066 Uiso calc R 1 . . H
  C18  .56405(14)  -.68797(16)  .81118(8)  .0655(5) Uani d . 1 . . C
  H18  .5767  -.7335  .8480  .079 Uiso calc R 1 . . H
  C19  .47916(13)  -.61218(16)  .80010(8)  .0632(5) Uani d . 1 . . C
  H19  .4343  -.6054  .8293  .076 Uiso calc R 1 . . H
  C20  .46104(12)  -.54604(15)  .74514(7)  .0581(4) Uani d . 1 . . C
  H20  .4042  -.4932  .7372  .070 Uiso calc R 1 . . H
  C21  .52774(11)  -.55848(14)  .70190(7)  .0497(4) Uani d . 1 . . C
  H21  .5131  -.5146  .6646  .060 Uiso calc R 1 . . H
  C22  .74043(11)  -.51675(14)  .63833(6)  .0460(4) Uani d . 1 . . C
  C23  .71699(12)  -.39954(14)  .65789(7)  .0527(4) Uani d . 1 . . C
  H23  .6677  -.3920  .6843  .063 Uiso calc R 1 . . H
  C24  .76355(14)  -.29307(15)  .63989(8)  .0642(5) Uani d . 1 . . C
  H24  .7452  -.2167  .6545  .077 Uiso calc R 1 . . H
  C25  .83580(14)  -.29923(18)  .60106(8)  .0693(5) Uani d . 1 . . C
  H25  .8671  -.2278  .5890  .083 Uiso calc R 1 . . H
  C26  .86168(14)  -.41300(19)  .58002(8)  .0759(5) Uani d . 1 . . C
  H26  .9108  -.4190  .5533  .091 Uiso calc R 1 . . H
  C27  .81494(13)  -.51884(16)  .59837(8)  .0660(5) Uani d . 1 . . C
  H27  .8339  -.5947  .5835  .079 Uiso calc R 1 . . H
  C28  .61428(11)  -.70558(13)  .59592(6)  .0441(4) Uani d . 1 . . C
  C29  .58404(12)  -.64129(14)  .54018(6)  .0523(4) Uani d . 1 . . C
  H29  .6113  -.5628  .5362  .063 Uiso calc R 1 . . H
  C30  .51534(13)  -.68871(17)  .49038(7)  .0626(5) Uani d . 1 . . C
  H30  .4968  -.6417  .4544  .075 Uiso calc R 1 . . H
  C31  .47465(13)  -.80478(18)  .49410(8)  .0653(5) Uani d . 1 . . C
  H31  .4297  -.8378  .4605  .078 Uiso calc R 1 . . H
  C32  .50112(12)  -.87181(15)  .54827(8)  .0593(4) Uani d . 1 . . C
  H32  .4740  -.9506  .5515  .071 Uiso calc R 1 . . H
  C33  .56820(11)  -.82186(14)  .59802(7)  .0503(4) Uani d . 1 . . C
  H33  .5833  -.8679  .6346  .060 Uiso calc R 1 . . H
  C34  .79047(11)  -.73873(14)  .68235(7)  .0460(4) Uani d . 1 . . C
  C35  .80708(12)  -.85890(15)  .66266(7)  .0547(4) Uani d . 1 . . C
  H35  .7582  -.8940  .6316  .066 Uiso calc R 1 . . H
  C36  .89368(15)  -.92842(17)  .68753(9)  .0668(5) Uani d . 1 . . C
  H36  .9005 -1.0090  .6738  .080 Uiso calc R 1 . . H
  C37  .96907(14)  -.87920(19)  .73217(9)  .0705(5) Uani d . 1 . . C
  H37 1.0274  -.9252  .7485  .085 Uiso calc R 1 . . H
  C38  .95669(13)  -.76085(18)  .75218(8)  .0663(5) Uani d . 1 . . C
  H38 1.0074  -.7254  .7820  .080 Uiso calc R 1 . . H
  C39  .86929(12)  -.69418(15)  .72819(7)  .0578(4) Uani d . 1 . . C
  H39  .8624  -.6148  .7435  .069 Uiso calc R 1 . . H
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
  O  .0729(8)  .0727(9)  .0892(9)  .0025(7)  .0258(7)  .0152(7)
  N  .0592(9)  .0726(10)  .0466(8)  .0076(8)  .0077(7)  -.0002(7)
  B  .0484(10)  .0422(10)  .0430(9)  .0007(8)  .0101(8)  .0015(8)
  C1  .0983(15)  .0854(15)  .0637(11)  .0269(12)  .0145(11)  .0150(10)
  C2  .0722(12)  .0813(14)  .0514(10)  .0039(11)  .0201(9)  .0045(10)
  C3  .0659(12)  .0800(13)  .0590(11)  .0078(10)  .0265(9)  -.0017(10)
  C4  .0501(10)  .0646(11)  .0479(9)  .0012(9)  .0085(8)  -.0067(8)
  C5  .0613(11)  .0704(12)  .0500(9)  .0059(10)  .0168(8)  .0017(9)
  C6  .0652(11)  .0808(13)  .0486(10)  .0114(10)  .0186(8)  -.0014(9)
  C7  .0560(10)  .0738(13)  .0575(10)  .0026(10)  .0186(9)  -.0064(9)
  C8  .0515(10)  .0763(12)  .0501(9)  .0017(9)  .0103(8)  -.0078(9)
  C9  .0492(9)  .0711(12)  .0460(9)  .0001(9)  .0097(7)  -.0022(8)
  C10  .0704(12)  .0703(13)  .0674(11)  -.0024(10)  .0293(10)  .0073(9)
  C11  .0636(11)  .0751(13)  .0668(11)  .0019(10)  .0290(9)  .0036(10)
  C12  .0542(10)  .0687(12)  .0541(10)  -.0034(9)  .0071(8)  .0046(9)
  C13  .0549(11)  .0853(14)  .0676(11)  -.0020(10)  .0221(9)  .0159(10)
  C14  .0508(10)  .0870(14)  .0587(10)  .0036(10)  .0186(8)  .0055(10)
  C15  .0711(13)  .0777(13)  .0830(13)  .0075(11)  .0114(11)  .0008(10)
  C16  .0449(8)  .0392(8)  .0413(8)  -.0059(7)  .0054(6)  -.0033(7)
  C17  .0581(10)  .0591(10)  .0491(9)  .0033(9)  .0137(8)  .0072(8)
  C18  .0745(12)  .0751(12)  .0511(9)  -.0029(11)  .0220(9)  .0107(9)
  C19  .0604(11)  .0764(12)  .0585(11)  -.0127(10)  .0264(9)  -.0143(10)
  C20  .0492(10)  .0617(11)  .0643(11)  -.0005(9)  .0120(8)  -.0120(9)
  C21  .0516(9)  .0511(10)  .0466(9)  -.0035(8)  .0080(7)  -.0015(7)
  C22  .0482(9)  .0490(10)  .0410(8)  -.0010(8)  .0073(7)  .0015(7)
  C23  .0603(10)  .0503(10)  .0489(9)  -.0081(9)  .0131(8)  -.0009(8)
  C24  .0769(12)  .0496(10)  .0650(11)  -.0081(9)  .0078(10)  .0031(9)
  C25  .0707(12)  .0657(13)  .0700(12)  -.0163(10)  .0072(10)  .0185(10)
  C26  .0701(12)  .0855(15)  .0788(13)  -.0094(11)  .0323(10)  .0165(11)
  C27  .0709(12)  .0576(11)  .0762(12)  .0005(9)  .0319(10)  .0046(9)
  C28  .0492(9)  .0438(9)  .0417(8)  .0051(7)  .0146(7)  -.0017(7)
  C29  .0625(10)  .0528(10)  .0430(9)  .0039(8)  .0131(8)  -.0007(8)
  C30  .0687(11)  .0770(13)  .0419(9)  .0161(10)  .0084(8)  -.0043(9)
  C31  .0595(11)  .0835(14)  .0515(10)  .0049(10)  .0050(8)  -.0246(10)
  C32  .0587(10)  .0583(11)  .0626(10)  -.0052(9)  .0150(9)  -.0194(9)
  C33  .0552(10)  .0494(10)  .0476(9)  .0014(8)  .0122(7)  -.0028(8)
  C34  .0489(9)  .0486(10)  .0429(8)  -.0025(8)  .0149(7)  .0017(7)
  C35  .0592(10)  .0519(10)  .0558(10)  .0029(9)  .0182(8)  .0030(8)
  C36  .0723(13)  .0571(11)  .0774(12)  .0146(10)  .0319(11)  .0105(10)
  C37  .0593(12)  .0825(15)  .0741(12)  .0226(11)  .0240(10)  .0258(11)
  C38  .0506(10)  .0881(14)  .0600(11)  .0029(10)  .0083(9)  .0084(10)
  C39  .0540(10)  .0599(11)  .0602(10)  .0031(9)  .0108(8)  -.0005(9)
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
  O C12 . 1.3642(19) y
  O C15 . 1.4221(19) y
  N C2 . 1.340(2) y
  N C6 . 1.3443(19) y
  N C1 . 1.468(2) y
  B C22 . 1.643(2) n
  B C28 . 1.643(2) n
  B C34 . 1.647(2) n
  B C16 . 1.649(2) n
  C2 C3 . 1.354(2) ?
  C3 C4 . 1.397(2) ?
  C4 C5 . 1.392(2) ?
  C4 C7 . 1.449(2) y
  C5 C6 . 1.353(2) ?
  C7 C8 . 1.325(2) y
  C8 C9 . 1.453(2) y
  C9 C10 . 1.389(2) ?
  C9 C14 . 1.393(2) ?
  C10 C11 . 1.370(2) ?
  C11 C12 . 1.376(2) ?
  C12 C13 . 1.385(2) ?
  C13 C14 . 1.372(2) ?
  C16 C17 . 1.3950(19) ?
  C16 C21 . 1.4014(19) ?
  C17 C18 . 1.381(2) ?
  C18 C19 . 1.367(2) ?
  C19 C20 . 1.377(2) ?
  C20 C21 . 1.382(2) ?
  C22 C23 . 1.386(2) ?
  C22 C27 . 1.400(2) ?
  C23 C24 . 1.386(2) ?
  C24 C25 . 1.360(2) ?
  C25 C26 . 1.373(2) ?
  C26 C27 . 1.385(2) ?
  C28 C29 . 1.3946(19) ?
  C28 C33 . 1.398(2) ?
  C29 C30 . 1.386(2) ?
  C30 C31 . 1.370(2) ?
  C31 C32 . 1.376(2) ?
  C32 C33 . 1.385(2) ?
  C34 C39 . 1.396(2) ?
  C34 C35 . 1.396(2) ?
  C35 C36 . 1.391(2) ?
  C36 C37 . 1.371(2) ?
  C37 C38 . 1.370(2) ?
  C38 C39 . 1.378(2) ?