data_2200944 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o77 _journal_page_last o78 _publ_section_title ; Tetrahydrothiophene tris(pentafluorophenyl)borane ; loop_ _publ_author_name 'Schaper, Frank' 'Brintzinger, Hans-Herbert' _chemical_formula_moiety 'C22 H8 B F15 S' _chemical_formula_sum 'C22 H8 B F15 S' _chemical_formula_weight 600.15 _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 9.5892(8) _cell_length_b 10.8264(10) _cell_length_c 11.3959(9) _cell_angle_alpha 111.904(6) _cell_angle_beta 96.814(7) _cell_angle_gamma 100.727(7) _cell_volume 1055.29(16) _cell_formula_units_Z 2 _cell_measurement_temperature 230 _exptl_crystal_density_diffrn 1.889 _diffrn_ambient_temperature 230 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 -.77773(4) -.22428(4) -.21870(3) .02816(10) Uani d . 1 . . S B1 -.86616(18) -.12540(16) -.32354(15) .0247(3) Uani d . 1 . . B C1 -.81356(16) .03818(14) -.23091(13) .0266(3) Uani d . 1 . . C C2 -.67681(17) .10162(16) -.15288(14) .0307(3) Uani d . 1 . . C C3 -.63060(19) .23900(17) -.07253(15) .0370(4) Uani d . 1 . . C C4 -.7210(2) .32302(16) -.07256(16) .0405(4) Uani d . 1 . . C C5 -.8556(2) .26750(16) -.15242(15) .0350(4) Uani d . 1 . . C C6 -.89915(17) .12856(16) -.22841(14) .0299(3) Uani d . 1 . . C C7 -.78774(16) -.16591(15) -.44701(13) .0262(3) Uani d . 1 . . C C8 -.78044(17) -.29978(15) -.51700(14) .0295(3) Uani d . 1 . . C C9 -.71829(18) -.34035(16) -.62297(14) .0326(3) Uani d . 1 . . C C10 -.65837(18) -.24438(18) -.66599(14) .0342(3) Uani d . 1 . . C C11 -.66342(18) -.11060(17) -.60252(15) .0329(3) Uani d . 1 . . C C12 -.72629(17) -.07426(15) -.49589(14) .0292(3) Uani d . 1 . . C C13 -1.04071(16) -.18730(14) -.35671(13) .0258(3) Uani d . 1 . . C C14 -1.12083(16) -.16068(15) -.26064(13) .0278(3) Uani d . 1 . . C C15 -1.26767(17) -.21124(17) -.27942(15) .0329(3) Uani d . 1 . . C C16 -1.34531(17) -.29414(17) -.40268(17) .0350(3) Uani d . 1 . . C C17 -1.27374(18) -.32197(16) -.50273(15) .0341(3) Uani d . 1 . . C C18 -1.12553(17) -.26887(15) -.47864(14) .0286(3) Uani d . 1 . . C C19 -.76441(19) -.13122(17) -.04552(14) .0332(3) Uani d . 1 . . C C20 -.8336(2) -.2393(2) -.00059(16) .0412(4) Uani d . 1 . . C C21 -.9643(2) -.33475(19) -.10389(17) .0394(4) Uani d . 1 . . C C22 -.9161(2) -.37275(17) -.23197(16) .0364(4) Uani d . 1 . . C F1 -.57905(10) .02638(10) -.15305(10) .0402(2) Uani d . 1 . . F F2 -.49884(12) .29035(11) .00451(10) .0530(3) Uani d . 1 . . F F3 -.67925(15) .45688(10) .00391(12) .0616(3) Uani d . 1 . . F F4 -.94441(14) .34878(10) -.15595(10) .0478(3) Uani d . 1 . . F F5 -1.03193(11) .08372(10) -.30475(10) .0405(2) Uani d . 1 . . F F6 -.84149(12) -.40038(9) -.48195(9) .0390(2) Uani d . 1 . . F F7 -.71620(13) -.47193(10) -.68451(10) .0471(3) Uani d . 1 . . F F8 -.59605(13) -.28018(12) -.76845(9) .0486(3) Uani d . 1 . . F F9 -.60839(13) -.01609(11) -.64533(10) .0481(3) Uani d . 1 . . F F10 -.72751(13) .05909(10) -.44236(9) .0421(2) Uani d . 1 . . F F11 -1.05289(10) -.07705(10) -.13716(8) .0353(2) Uani d . 1 . . F F12 -1.33537(11) -.18062(12) -.18023(10) .0487(3) Uani d . 1 . . F F13 -1.48775(11) -.34495(12) -.42282(11) .0527(3) Uani d . 1 . . F F14 -1.34720(12) -.39914(12) -.62344(10) .0521(3) Uani d . 1 . . F F15 -1.06742(11) -.30049(10) -.58448(8) .0395(2) Uani d . 1 . . F H19A -.815(2) -.0604(19) -.0338(17) .033(5) Uiso d . 1 . . H H21A -1.045(2) -.285(2) -.1034(19) .043(5) Uiso d . 1 . . H H19B -.664(2) -.0921(19) -.0063(18) .036(5) Uiso d . 1 . . H H22A -.992(2) -.3958(19) -.3030(19) .038(5) Uiso d . 1 . . H H20B -.761(2) -.295(2) .008(2) .050(6) Uiso d . 1 . . H H22B -.863(2) -.446(2) -.2511(19) .045(5) Uiso d . 1 . . H H21B -.999(2) -.417(2) -.090(2) .055(6) Uiso d . 1 . . H H20A -.858(3) -.194(2) .082(2) .054(6) 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 S1 .03329(19) .02845(19) .02452(17) .01169(15) .00670(13) .01057(14) B1 .0281(8) .0221(7) .0233(7) .0067(6) .0043(6) .0085(6) C1 .0317(7) .0227(7) .0236(6) .0053(6) .0077(5) .0076(5) C2 .0318(8) .0291(8) .0298(7) .0055(6) .0086(6) .0107(6) C3 .0370(9) .0316(8) .0299(7) -.0070(7) .0059(6) .0065(6) C4 .0588(11) .0205(7) .0342(8) -.0015(7) .0182(8) .0052(6) C5 .0513(10) .0254(8) .0359(8) .0144(7) .0218(7) .0147(6) C6 .0350(8) .0266(7) .0287(7) .0074(6) .0081(6) .0116(6) C7 .0265(7) .0275(7) .0235(6) .0074(6) .0037(5) .0093(5) C8 .0349(8) .0272(8) .0266(7) .0074(6) .0070(6) .0110(6) C9 .0387(8) .0300(8) .0266(7) .0121(7) .0069(6) .0071(6) C10 .0343(8) .0446(9) .0238(7) .0116(7) .0101(6) .0117(6) C11 .0325(8) .0379(9) .0305(7) .0053(7) .0069(6) .0178(6) C12 .0325(8) .0267(7) .0271(7) .0074(6) .0045(6) .0099(6) C13 .0290(7) .0210(7) .0269(7) .0072(6) .0044(5) .0093(5) C14 .0297(7) .0256(7) .0254(7) .0068(6) .0027(6) .0085(5) C15 .0322(8) .0332(8) .0353(8) .0105(6) .0106(6) .0140(6) C16 .0259(7) .0330(8) .0444(9) .0035(6) .0020(6) .0171(7) C17 .0341(8) .0298(8) .0308(7) .0028(6) -.0039(6) .0095(6) C18 .0336(8) .0255(7) .0257(7) .0073(6) .0050(6) .0095(6) C19 .0368(9) .0368(9) .0229(7) .0104(7) .0028(6) .0094(6) C20 .0494(10) .0496(11) .0293(8) .0151(8) .0106(7) .0193(7) C21 .0501(10) .0344(9) .0384(9) .0108(8) .0147(7) .0183(7) C22 .0520(10) .0252(8) .0325(8) .0087(7) .0099(7) .0125(6) F1 .0284(5) .0405(5) .0462(5) .0061(4) .0033(4) .0141(4) F2 .0426(6) .0466(6) .0453(6) -.0134(5) -.0008(5) .0062(5) F3 .0843(9) .0217(5) .0568(7) -.0041(5) .0205(6) -.0016(5) F4 .0738(8) .0317(5) .0524(6) .0267(5) .0298(5) .0215(5) F5 .0401(5) .0336(5) .0472(5) .0133(4) -.0001(4) .0165(4) F6 .0599(6) .0242(5) .0331(5) .0087(4) .0168(4) .0105(4) F7 .0681(7) .0343(5) .0374(5) .0206(5) .0205(5) .0065(4) F8 .0561(7) .0592(7) .0332(5) .0175(5) .0242(5) .0158(5) F9 .0591(7) .0482(6) .0445(6) .0063(5) .0210(5) .0271(5) F10 .0634(7) .0271(5) .0409(5) .0121(5) .0195(5) .0162(4) F11 .0339(5) .0398(5) .0240(4) .0079(4) .0056(4) .0048(4) F12 .0368(5) .0615(7) .0441(6) .0102(5) .0182(4) .0152(5) F13 .0264(5) .0612(7) .0600(7) -.0001(5) .0018(5) .0203(6) F14 .0436(6) .0558(7) .0342(5) -.0045(5) -.0089(4) .0065(5) F15 .0413(5) .0443(6) .0226(4) .0047(4) .0049(4) .0058(4) 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 C19 . 1.8261(15) yes S1 C22 . 1.8286(18) yes S1 B1 . 2.0843(16) yes B1 C13 . 1.624(2) yes B1 C7 . 1.628(2) yes B1 C1 . 1.628(2) yes C1 C2 . 1.384(2) ? C1 C6 . 1.384(2) ? C2 F1 . 1.3513(19) ? C2 C3 . 1.374(2) ? C3 F2 . 1.337(2) ? C3 C4 . 1.368(3) ? C4 F3 . 1.3338(18) ? C4 C5 . 1.371(3) ? C5 F4 . 1.341(2) ? C5 C6 . 1.377(2) ? C6 F5 . 1.3438(18) ? C7 C12 . 1.384(2) ? C7 C8 . 1.389(2) ? C8 F6 . 1.3532(18) ? C8 C9 . 1.371(2) ? C9 F7 . 1.3379(18) ? C9 C10 . 1.369(2) ? C10 F8 . 1.3360(18) ? C10 C11 . 1.370(2) ? C11 F9 . 1.3402(19) ? C11 C12 . 1.379(2) ? C12 F10 . 1.3444(18) ? C13 C14 . 1.385(2) ? C13 C18 . 1.386(2) ? C14 F11 . 1.3552(16) ? C14 C15 . 1.372(2) ? C15 F12 . 1.3356(18) ? C15 C16 . 1.377(2) ? C16 F13 . 1.3314(19) ? C16 C17 . 1.367(2) ? C17 F14 . 1.3341(17) ? C17 C18 . 1.382(2) ? C18 F15 . 1.3435(17) ? C19 C20 . 1.520(3) ? C19 H19A . .957(19) ? C19 H19B . .95(2) ? C20 C21 . 1.512(3) ? C20 H20B . 1.02(2) ? C20 H20A . .97(2) ? C21 C22 . 1.515(2) ? C21 H21A . 1.02(2) ? C21 H21B . .96(2) ? C22 H22A . .944(19) ? C22 H22B . .99(2) ?