#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006937.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_2006937 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 138 _journal_page_last 140 _publ_section_title ; 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium Tetrafluoroborate ; loop_ _publ_author_name ' De-Chun Zhang' ' Tian-Zhu Zhang' ' Yan-Qiu Zhang' 'Li-Qin Ge' 'Kai-Bei Yu' _chemical_name_common ; 3', 4'-dimethoxy-N-methyl-4-stilbazolium tetrafluoroborate ; _chemical_formula_sum 'C16 H18 B F4 N O2' _chemical_formula_structural '(CH3O)2C6H3C2H2C5H4NCH3.BF4' _chemical_formula_iupac 'C16 H18 N O2 + , B F4 -' _chemical_formula_weight 343.12 _chemical_melting_point 467-468K _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 13.5174(14) _cell_length_b 13.9190(13) _cell_length_c 17.0708(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3211.8(5) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.419 _diffrn_ambient_temperature 295(2) _refine_ls_R_factor_obs .038 _refine_ls_wR_factor_obs .094 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 F1 .19503(10) .07754(12) .75908(8) .0914(5) Uani d . 1 . F F2 .12273(11) .18519(10) .68038(8) .0883(5) Uani d . 1 . F F3 .03127(10) .09901(10) .76459(7) .0819(5) Uani d . 1 . F F4 .09881(11) .02890(10) .65907(7) .0780(4) Uani d . 1 . F O1 .37070(10) .23529(9) .54918(8) .0533(4) Uani d . 1 . O O2 .40256(11) .17183(9) .40975(7) .0579(4) Uani d . 1 . O N .37381(11) -.51036(11) .39984(9) .0438(4) Uani d . 1 . N B .1127(2) .0980(2) .71650(11) .0381(5) Uani d . 1 . B C1 .3732(2) -.6159(2) .3891(2) .0597(7) Uani d . 1 . C C2 .3757(2) -.4727(2) .47253(12) .0467(5) Uani d . 1 . C C3 .3770(2) -.37717(14) .48485(12) .0446(5) Uani d . 1 . C C4 .37605(13) -.31286(13) .42186(11) .0399(5) Uani d . 1 . C C5 .3746(2) -.3542(2) .34743(12) .0504(5) Uani d . 1 . C C6 .3744(2) -.4513(2) .33763(12) .0523(6) Uani d . 1 . C C7 .37690(15) -.20956(14) .43110(12) .0443(5) Uani d . 1 . C C8 .36492(14) -.16323(14) .49861(12) .0430(5) Uani d . 1 . C C9 .36415(14) -.06000(13) .51099(10) .0402(5) Uani d . 1 . C C10 .3462(2) -.02392(15) .58519(12) .0464(5) Uani d . 1 . C C11 .3474(2) .07388(15) .60012(12) .0464(5) Uani d . 1 . C C12 .36704(14) .13779(13) .54105(10) .0409(5) Uani d . 1 . C C13 .38416(14) .10274(13) .46433(10) .0408(5) Uani d . 1 . C C14 .38250(15) .00606(13) .45008(11) .0404(5) Uani d . 1 . C C15 .3627(2) .2716(2) .6273(2) .0617(7) Uani d . 1 . C C16 .4204(3) .1407(2) .33127(13) .0658(7) Uani d . 1 . C H1A .331(2) -.630(2) .3458(18) .121(12) Uiso d . 1 . H H1B .434(2) -.637(2) .3750(18) .132(13) Uiso d . 1 . H H1C .349(3) -.647(3) .437(2) .169(15) Uiso d . 1 . H H2 .3755(13) -.5201(14) .5126(11) .050(6) Uiso d . 1 . H H3 .3794(13) -.3560(13) .5369(11) .045(5) Uiso d . 1 . H H5 .3778(13) -.3146(14) .3032(11) .053(6) Uiso d . 1 . H H6 .3686(15) -.4821(15) .2866(12) .068(7) Uiso d . 1 . H H7 .3819(13) -.1731(14) .3839(11) .053(6) Uiso d . 1 . H H8 .3572(13) -.1999(14) .5461(11) .051(6) Uiso d . 1 . H H10 .3314(13) -.0656(13) .6228(11) .044(5) Uiso d . 1 . H H11 .3363(14) .0962(13) .6530(12) .053(6) Uiso d . 1 . H H14 .3976(12) -.0141(12) .4024(10) .034(5) Uiso d . 1 . H H15A .3714(15) .3365(19) .6256(13) .067(7) Uiso d . 1 . H H15B .4141(17) .2441(16) .6635(14) .083(8) Uiso d . 1 . H H15C .2947(17) .2575(16) .6493(14) .084(8) Uiso d . 1 . H H16A .3604(18) .1138(18) .3064(15) .088(9) Uiso d . 1 . H H16B .4734(18) .0956(16) .3267(13) .080(8) Uiso d . 1 . H H16C .4341(15) .2005(17) .3012(12) .073(7) Uiso d . 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 F1 .0705(9) .1433(14) .0604(8) .0072(9) -.0090(7) .0115(9) F2 .1136(12) .0687(10) .0826(10) -.0060(9) .0065(9) .0088(8) F3 .0687(8) .1224(12) .0547(8) -.0014(8) .0131(7) -.0081(8) F4 .0945(11) .0769(9) .0624(8) -.0047(8) .0063(8) -.0160(7) O1 .0740(10) .0402(8) .0458(8) .0053(7) -.0009(7) -.0081(6) O2 .0970(12) .0381(8) .0386(7) .0007(8) .0080(8) .0003(7) N .0450(9) .0354(9) .0511(10) -.0005(7) .0047(8) .0015(8) B .0454(13) .0472(13) .0216(9) .0003(11) -.0008(10) .0023(10) C1 .065(2) .0351(12) .079(2) -.0030(12) .008(2) -.0026(12) C2 .0505(13) .0430(12) .0466(12) -.0011(10) .0027(10) .0078(10) C3 .0547(13) .0421(13) .0370(11) .0033(10) .0009(10) .0031(9) C4 .0396(11) .0403(11) .0399(10) .0001(9) .0025(9) .0028(9) C5 .0708(15) .0413(13) .0391(11) .0003(11) .0037(11) .0047(10) C6 .0667(15) .0464(13) .0437(12) -.0035(11) .0002(11) -.0017(11) C7 .0510(12) .0405(11) .0415(11) .0004(10) .0003(10) .0040(10) C8 .0464(12) .0428(12) .0399(11) -.0010(10) -.0001(10) .0030(10) C9 .0419(12) .0405(11) .0383(10) -.0010(9) -.0001(9) -.0015(9) C10 .0581(13) .0422(12) .0390(11) -.0037(10) .0039(10) .0043(10) C11 .0538(13) .0512(13) .0342(10) .0010(10) .0026(9) -.0029(10) C12 .0434(11) .0378(11) .0415(11) .0031(9) -.0027(9) -.0064(9) C13 .0470(11) .0384(11) .0370(10) -.0012(10) .0003(9) .0024(9) C14 .0482(12) .0409(12) .0323(10) .0014(9) .0023(10) -.0019(9) C15 .080(2) .048(2) .0562(14) .0024(15) .0018(14) -.0176(13) C16 .107(2) .0499(15) .0406(13) .002(2) .0081(15) .0047(12) 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 F1 B . 1.360(2) y F2 B . 1.368(2) y F3 B . 1.373(2) y F4 B . 1.387(2) y O1 C12 . 1.365(2) y O1 C15 . 1.430(3) y O2 C13 . 1.362(2) y O2 C16 . 1.429(2) y N C6 . 1.343(2) y N C2 . 1.347(2) y N C1 . 1.480(3) y C2 C3 . 1.347(3) ? C3 C4 . 1.399(3) ? C4 C5 . 1.395(3) ? C4 C7 . 1.447(3) y C5 C6 . 1.363(3) ? C7 C8 . 1.331(3) y C8 C9 . 1.452(3) y C9 C10 . 1.384(3) ? C9 C14 . 1.410(2) ? C10 C11 . 1.385(3) ? C11 C12 . 1.371(3) ? C12 C13 . 1.417(2) ? C13 C14 . 1.368(3) ?