#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012184.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_2012184 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1064 _journal_page_last 1066 _publ_section_title ; Host-guest-like thiamine-anion complexation: thiaminium bis(tetrafluoroborate) ; loop_ _publ_author_name 'Hu, Ning-Hai' 'Aoki, Katsuyuki' 'Adeyemo, Adegboye O.' 'Williams, George N.' _chemical_name_common '(H-thiamine)bis(tetrafluoroborate)' _chemical_formula_moiety 'C12 H18 N4 O S 2+, 2BF4 -' _chemical_formula_sum 'C12 H18 B2 F8 N4 O S' _chemical_formula_weight 439.98 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.8490(10) _cell_length_b 7.5650(10) _cell_length_c 18.554(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.900(10) _cell_angle_gamma 90.00 _cell_volume 1902.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.536 _diffrn_ambient_temperature 293(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .86029(8) .9675(2) .09574(8) .0764(5) Uani d . 1 . S C2 .7621(3) 1.1002(6) .0884(3) .0620(14) Uani d . 1 . C H2 .694(3) 1.052(6) .090(2) .088(15) Uiso d . 1 . H N3 .7860(2) 1.2677(5) .0908(2) .0466(9) Uani d . 1 . N C4 .8874(3) 1.2973(6) .0976(2) .0514(12) Uani d . 1 . C C5 .9382(3) 1.1454(6) .1006(2) .0556(12) Uani d . 1 . C C41 .9253(3) 1.4818(6) .1022(3) .0764(15) Uani d . 1 . C H41A .9133 1.5381 .1478 .092 Uiso calc R 1 . H H41B .8907 1.5496 .0589 .092 Uiso calc R 1 . H H41C .9970 1.4807 .1031 .092 Uiso calc R 1 . H C51 1.0476(3) 1.1195(9) .1112(3) .071(2) Uani d . 1 . C H51A 1.076(3) 1.237(7) .108(2) .089(18) Uiso d . 1 . H H51B 1.061(3) 1.039(6) .072(2) .092(19) Uiso d . 1 . H C52 1.0920(4) 1.0447(10) .1868(3) .076(2) Uani d . 1 . C H52A 1.165(3) 1.033(6) .188(2) .085(15) Uiso d . 1 . H H52B 1.078(3) 1.124(6) .224(2) .081(17) Uiso d . 1 . H O53 1.0552(2) .8716(6) .1954(2) .0740(10) Uani d D 1 . O H53 1.089(4) .783(6) .176(3) .14(3) Uiso d D 1 . H C35' .7137(3) 1.4136(6) .0881(3) .0528(13) Uani d . 1 . C H35A .712(3) 1.478(6) .042(2) .081(16) Uiso d . 1 . H H35B .743(3) 1.495(5) .1262(19) .052(13) Uiso d . 1 . H N1' .4992(3) 1.3065(5) .1719(2) .0593(11) Uani d . 1 . N H1' .484(3) 1.307(6) .215(2) .070(16) Uiso d . 1 . H C2' .4354(3) 1.2319(6) .1155(3) .0545(12) Uani d . 1 . C N3' .4534(2) 1.2214(5) .0490(2) .0554(10) Uani d . 1 . N C4' .5417(3) 1.2823(6) .0380(2) .0512(11) Uani d . 1 . C C5' .6144(3) 1.3514(6) .0972(2) .0468(11) Uani d . 1 . C C6' .5886(3) 1.3609(6) .1624(3) .0539(12) Uani d . 1 . C H6' .627(3) 1.402(5) .204(2) .054(13) Uiso d . 1 . H C2'1 .3424(3) 1.1584(7) .1308(3) .080(2) Uani d . 1 . C H21A .3153 1.2406 .1631 .096 Uiso calc R 1 . H H21B .3559 1.0425 .1556 .096 Uiso calc R 1 . H H21C .2939 1.1431 .0839 .096 Uiso calc R 1 . H N4'1 .5546(3) 1.2715(6) -.0303(2) .0652(13) Uani d . 1 . N H41D .514(3) 1.229(6) -.062(2) .066(17) Uiso d . 1 . H H41E .610(3) 1.312(6) -.049(2) .079(15) Uiso d . 1 . H B1 .6254(5) .8429(10) .2014(4) .074(2) Uani d D 1 . B F1 .6361(15) .7025(14) .2470(5) .157(6) Uani d PD .538(12) . F F2 .5288(8) .886(2) .1902(10) .227(8) Uani d PD .538(12) . F F3 .6501(9) .7912(13) .1359(4) .108(5) Uani d PD .538(12) . F F4 .6834(8) .9605(19) .2405(6) .128(6) Uani d PD .538(12) . F F1' .5659(10) .7213(15) .2179(7) .109(4) Uani d PD .462(12) . F F2' .5802(7) .9266(11) .1393(4) .082(4) Uani d PD .462(12) . F F3' .7124(7) .7753(15) .1906(14) .213(10) Uani d PD .462(12) . F F4' .6395(15) .9955(19) .2462(9) .167(9) Uani d PD .462(12) . F B2 .7827(5) 1.3773(12) -.1096(4) .077(2) Uani d D 1 . B F5 .8093(5) 1.3984(12) -.1743(3) .119(3) Uani d PD .752(9) . F F6 .8223(5) 1.5208(8) -.0626(3) .130(3) Uani d PD .752(9) . F F7 .6836(3) 1.4009(11) -.1203(4) .132(3) Uani d PD .752(9) . F F8 .8041(8) 1.2226(9) -.0764(3) .150(3) Uani d PD .752(9) . F F5' .8725(11) 1.301(3) -.0782(9) .105(6) Uani d PD .248(9) . F F6' .7282(19) 1.448(4) -.0688(11) .165(12) Uani d PD .248(9) . F F7' .7292(19) 1.245(3) -.1631(15) .225(15) Uani d PD .248(9) . F F8' .807(2) 1.510(4) -.1594(15) .24(2) Uani d PD .248(9) . 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 S1 .0512(7) .0543(8) .1232(12) .0060(7) .0170(7) .0063(9) C2 .040(3) .053(3) .092(4) -.002(2) .012(2) .006(3) N3 .036(2) .049(2) .054(2) -.001(2) .006(2) .006(2) C4 .040(2) .057(3) .055(3) -.008(2) .005(2) .001(2) C5 .042(2) .057(3) .067(3) .002(3) .011(2) .008(3) C41 .049(3) .068(4) .110(4) -.016(3) .011(3) .000(3) C51 .043(3) .080(4) .090(4) .010(3) .017(3) .018(4) C52 .047(3) .096(5) .085(4) .008(4) .012(3) -.002(4) O53 .062(2) .086(3) .079(2) .017(2) .025(2) .013(2) C35' .044(3) .049(3) .063(3) .001(2) .006(3) .000(3) N1' .051(2) .070(3) .058(3) .002(2) .015(2) -.002(2) C2' .039(2) .055(3) .069(3) .003(2) .009(2) .000(3) N3' .040(2) .064(3) .061(2) -.003(2) .006(2) -.003(2) C4' .048(3) .054(3) .052(3) .008(2) .010(2) .002(3) C5' .038(2) .048(3) .051(3) .002(2) .001(2) .005(2) C6' .047(3) .060(3) .051(3) -.002(3) .001(3) .000(3) C2'1 .055(3) .091(4) .098(4) -.010(3) .028(3) -.005(3) N4'1 .055(3) .085(3) .053(3) -.016(3) .006(2) -.009(3) B1 .063(4) .079(5) .073(5) .000(5) -.002(4) .002(5) F1 .309(18) .088(6) .072(5) .042(10) .031(8) .019(5) F2 .113(8) .230(17) .299(18) .055(9) -.046(10) -.033(14) F3 .144(9) .121(8) .069(5) -.060(8) .045(5) -.021(5) F4 .092(6) .195(15) .087(5) -.062(8) -.005(4) -.064(7) F1' .132(9) .085(8) .127(10) -.039(8) .068(7) .028(7) F2' .076(6) .088(6) .067(5) -.013(5) -.021(4) .021(5) F3' .087(8) .096(8) .44(3) .019(6) .017(11) .031(14) F4' .26(2) .071(7) .168(12) -.017(11) .026(12) -.017(7) B2 .068(5) .101(6) .067(5) .005(5) .024(4) .005(5) F5 .106(4) .186(8) .071(3) .037(5) .035(3) .015(4) F6 .147(5) .125(5) .115(4) -.036(4) .017(4) -.008(4) F7 .072(3) .202(8) .136(5) -.016(4) .052(3) -.007(6) F8 .225(9) .103(5) .105(4) .019(5) -.009(5) .016(4) F5' .094(11) .093(14) .129(13) .012(10) .028(10) -.008(10) F6' .19(3) .22(3) .103(14) .05(2) .075(17) -.021(17) F7' .21(2) .120(17) .33(4) -.036(18) .02(3) -.02(2) F8' .23(3) .27(4) .28(4) -.13(3) .19(3) -.11(3) 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 S1 C2 . 1.673(4) yes S1 C5 . 1.715(4) yes C2 N3 . 1.308(5) yes C2 H2 . 1.01(4) ? N3 C4 . 1.403(5) yes N3 C35' . 1.484(5) yes C4 C5 . 1.342(5) yes C4 C41 . 1.488(6) ? C5 C51 . 1.501(6) ? C41 H41A . .99 ? C41 H41B . .99 ? C41 H41C . .99 ? C51 C52 . 1.521(7) ? C51 H51A . .98(5) ? C51 H51B . .99(5) ? C52 O53 . 1.426(7) ? C52 H52A . 1.01(4) ? C52 H52B . .96(4) ? O53 H53 . .93(3) ? C35' C5' . 1.496(5) yes C35' H35A . .97(4) ? C35' H35B . .96(4) ? N1' C2' . 1.347(5) yes N1' C6' . 1.350(5) yes N1' H1' . .86(4) ? C2' N3' . 1.309(5) yes C2' C2'1 . 1.483(6) ? N3' C4' . 1.361(5) yes C4' N4'1 . 1.318(5) yes C4' C5' . 1.427(5) yes C5' C6' . 1.332(6) yes C6' H6' . .89(4) ? C2'1 H21A . .99 ? C2'1 H21B . .99 ? C2'1 H21C . .99 ? N4'1 H41D . .79(4) ? N4'1 H41E . .96(5) ? B1 F1' . 1.313(10) ? B1 F4 . 1.313(12) ? B1 F2' . 1.349(9) ? B1 F1 . 1.347(11) ? B1 F4' . 1.413(15) ? B1 F3 . 1.384(9) ? B1 F3' . 1.362(12) ? B1 F2 . 1.350(11) ? B2 F6' . 1.290(14) ? B2 F8 . 1.327(9) ? B2 F5 . 1.336(9) ? B2 F7 . 1.357(8) ? B2 F5' . 1.386(14) ? B2 F6 . 1.429(9) ? B2 F8' . 1.45(2) ? B2 F7' . 1.49(2) ?