data_2010740 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e90 _journal_page_last e91 _publ_section_title ; 2,3,4,5-Tetrakis[(2-hydroxyethyl)thio]tetrathiafulvalene tetrafluoroborate ; loop_ _publ_author_name 'Yao, Youxin' 'Zeng, Wenju' 'Zhang, Bin' 'Liu, Yunqi' 'Zhu, Daoben' _chemical_formula_moiety 'C14 H20 O4 S8 1+, B1 F4 1-' _chemical_formula_sum 'C14 H20 B F4 O4 S8' _chemical_formula_iupac 'C14 H20 O4 S8 1+, B1 F4 1-' _chemical_formula_weight 595.59 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7070(5) _cell_length_b 11.5750(6) _cell_length_c 11.5920(7) _cell_angle_alpha 71.333(3) _cell_angle_beta 85.678(4) _cell_angle_gamma 73.601(3) _cell_volume 1183.58(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.671 _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_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 S1 .31412(11) .71973(9) .86598(8) .0440(2) Uani d . 1 . . S S2 .51616(10) .53811(9) .76734(8) .0433(2) Uani d . 1 . . S S3 .19900(11) .49342(9) 1.05265(9) .0463(3) Uani d . 1 . . S S4 .40813(11) .30952(9) .96116(8) .0450(2) Uani d . 1 . . S S5 .37452(13) .94793(9) .68362(9) .0529(3) Uani d . 1 . . S S6 .61704(13) .73837(11) .57268(9) .0550(3) Uani d . 1 . . S S7 .06311(12) .29691(10) 1.21829(9) .0531(3) Uani d . 1 . . S S8 .31853(13) .08637(10) 1.13017(9) .0551(3) Uani d . 1 . . S F1 .8136(7) .3574(4) .6852(5) .171(2) Uani d D 1 . . F F2 .8134(5) .2442(4) .8731(3) .1185(14) Uani d D 1 . . F F3 .8909(4) .1478(4) .7339(4) .1159(14) Uani d D 1 . . F F4 .6640(4) .2395(5) .7453(6) .172(2) Uani d D 1 . . F O1 .2341(7) .8653(4) .4824(4) .1145(18) Uani d . 1 . . O H1 .2185 .8634 .4145 .172 Uiso calc R 1 . . H O2 .7894(4) .7111(4) .3641(3) .0765(10) Uani d . 1 . . O H2 .8166 .7417 .2952 .115 Uiso calc R 1 . . H O3 -.1941(4) .3611(4) 1.3698(3) .0819(11) Uani d . 1 . . O H3 -.2005 .2928 1.4168 .123 Uiso calc R 1 . . H O4 .1144(4) .2241(4) .8847(3) .0767(10) Uani d . 1 . . O H4 .0274 .2520 .8723 .115 Uiso calc R 1 . . H B1 .7951(5) .2473(4) .7570(4) .0591(12) Uani d D 1 . . B C1 .3818(4) .5646(3) .8699(3) .0404(8) Uani d . 1 . . C C2 .3337(4) .4655(3) .9513(3) .0400(8) Uani d . 1 . . C C3 .4056(4) .7827(3) .7373(3) .0414(8) Uani d . 1 . . C C4 .5021(4) .6984(3) .6914(3) .0399(8) Uani d . 1 . . C C5 .1955(4) .3362(3) 1.1154(3) .0411(8) Uani d . 1 . . C C6 .2942(4) .2501(3) 1.0732(3) .0427(8) Uani d . 1 . . C C7 .2022(5) .9987(4) .6063(4) .0640(12) Uani d . 1 . . C H7A .1565 1.0845 .6042 .080 Uiso d R 1 . . H H7B .1425 .9471 .6536 .080 Uiso d R 1 . . H C8 .2087(7) .9902(5) .4798(5) .0791(16) Uani d . 1 . . C H8A .1200 1.0398 .4379 .080 Uiso d R 1 . . H H8B .2846 1.0241 .4365 .080 Uiso d R 1 . . H C9 .6041(5) .6376(4) .4832(4) .0547(10) Uani d . 1 . . C H9A .5070 .6327 .4829 .080 Uiso d R 1 . . H H9B .6651 .5536 .5173 .080 Uiso d R 1 . . H C10 .6517(6) .6946(5) .3574(4) .0664(12) Uani d . 1 . . C H10A .6548 .6410 .3083 .080 Uiso d R 1 . . H H10B .5852 .7753 .3208 .080 Uiso d R 1 . . H C11 .0099(5) .4286(4) 1.2806(4) .0551(10) Uani d . 1 . . C H11A -.0526 .5009 1.2249 .080 Uiso d R 1 . . H H11B .0930 .4515 1.2949 .080 Uiso d R 1 . . H C12 -.0675(5) .3859(5) 1.3979(4) .0608(11) Uani d . 1 . . C H12A -.0065 .3109 1.4518 .080 Uiso d R 1 . . H H12B -.0927 .4506 1.4371 .080 Uiso d R 1 . . H C13 .2945(7) .0442(5) .9961(5) .0771(14) Uani d . 1 . . C H13A .3250 -.0464 1.0165 .080 Uiso d R 1 . . H H13B .3572 .0774 .9336 .080 Uiso d R 1 . . H C14 .1493(7) .0900(5) .9450(6) .0829(16) Uani d . 1 . . C H14A .1430 .0474 .8877 .080 Uiso d R 1 . . H H14B .0821 .0708 1.0094 .080 Uiso d 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 S1 .0496(5) .0433(5) .0387(5) -.0155(4) .0064(4) -.0111(4) S2 .0482(5) .0418(5) .0394(5) -.0159(4) .0062(4) -.0101(4) S3 .0515(6) .0409(5) .0445(5) -.0176(5) .0094(4) -.0083(4) S4 .0551(6) .0443(5) .0377(5) -.0184(5) .0044(4) -.0123(4) S5 .0678(7) .0407(5) .0525(6) -.0224(5) -.0057(5) -.0096(4) S6 .0688(7) .0634(7) .0463(5) -.0399(6) .0189(5) -.0204(5) S7 .0606(6) .0530(6) .0503(6) -.0298(5) .0140(5) -.0129(4) S8 .0755(8) .0412(5) .0462(5) -.0202(5) -.0053(5) -.0051(4) F1 .223(6) .096(3) .163(5) -.045(4) .093(4) -.016(3) F2 .139(4) .140(3) .088(2) -.025(3) .007(2) -.065(2) F3 .117(3) .109(3) .123(3) .019(2) -.019(2) -.076(2) F4 .085(3) .187(5) .280(7) -.024(3) -.042(4) -.124(5) O1 .208(6) .084(3) .071(3) -.068(3) -.030(3) -.018(2) O2 .080(2) .099(3) .064(2) -.046(2) .0266(18) -.0294(19) O3 .063(2) .111(3) .071(2) -.044(2) .0024(17) -.011(2) O4 .070(2) .088(3) .074(2) -.032(2) -.0093(18) -.0163(19) B1 .064(3) .054(3) .063(3) -.013(3) .006(2) -.027(2) C1 .046(2) .0441(19) .0321(17) -.0187(17) .0020(14) -.0083(14) C2 .047(2) .0424(19) .0308(16) -.0186(17) .0018(14) -.0071(14) C3 .049(2) .0419(19) .0350(17) -.0205(17) .0006(15) -.0066(14) C4 .046(2) .0424(19) .0343(17) -.0211(17) .0026(14) -.0084(14) C5 .050(2) .0427(19) .0323(17) -.0225(17) -.0003(14) -.0047(14) C6 .052(2) .0411(19) .0368(18) -.0202(18) -.0002(15) -.0080(15) C7 .065(3) .048(2) .069(3) -.008(2) -.013(2) -.008(2) C8 .110(5) .064(3) .061(3) -.037(3) -.025(3) .002(2) C9 .062(3) .063(3) .049(2) -.028(2) .0101(19) -.0232(19) C10 .077(3) .088(3) .047(2) -.036(3) .009(2) -.027(2) C11 .054(2) .051(2) .060(2) -.020(2) .0089(19) -.0139(19) C12 .055(3) .071(3) .058(3) -.022(2) .009(2) -.020(2) C13 .097(4) .060(3) .081(3) -.025(3) .008(3) -.028(3) C14 .093(4) .075(3) .091(4) -.039(3) -.017(3) -.022(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 C1 . 1.715(4) yes S1 C3 . 1.736(4) yes S2 C1 . 1.727(4) yes S2 C4 . 1.751(4) yes S3 C2 . 1.722(4) yes S3 C5 . 1.740(4) yes S4 C2 . 1.715(4) yes S4 C6 . 1.738(4) yes S5 C3 . 1.754(4) yes S5 C7 . 1.811(5) yes S6 C4 . 1.734(3) yes S6 C9 . 1.825(4) yes S7 C5 . 1.742(4) yes S7 C11 . 1.821(4) yes S8 C6 . 1.748(4) yes S8 C13 . 1.820(5) yes F1 B1 . 1.333(5) yes F2 B1 . 1.358(5) yes F3 B1 . 1.349(5) yes F4 B1 . 1.321(5) yes O1 C8 . 1.387(6) yes O1 H1 . .8200 no O2 C10 . 1.414(6) yes O2 H2 . .8200 no O3 C12 . 1.421(5) yes O3 H3 . .8200 no O4 C14 . 1.434(6) yes O4 H4 . .8200 no C1 C2 . 1.403(5) yes C3 C4 . 1.361(5) yes C5 C6 . 1.361(6) yes C7 C8 . 1.497(7) yes C7 H7A . .9599 no C7 H7B . .9639 no C8 H8A . .9549 no C8 H8B . .9645 no C9 C10 . 1.494(6) yes C9 H9A . .9600 no C9 H9B . .9572 no C10 H10A . .9602 no C10 H10B . .9567 no C11 C12 . 1.511(6) yes C11 H11A . .9552 no C11 H11B . .9584 no C12 H12A . .9555 no C12 H12B . .9613 no C13 C14 . 1.456(8) yes C13 H13A . .9592 no C13 H13B . .9654 no C14 H14A . .9595 no C14 H14B . .9659 no S4 S1 2_667 3.3560(10) yes S3 S2 2_667 3.4560(10) yes