#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202326.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_2202326 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o1354 _journal_page_last o1356 _publ_section_title ; A supramolecular assembly: aquatris(pentafluorophenyl)borane as its mixed dimethyl sulfone and water solvate, (H~2~O)B(C~6~F~5~)~3~.Me~2~SO~2~.H~2~O. ; loop_ _publ_author_name 'Coles, Simon J.' 'Hursthouse, Michael B.' 'Beckett, Michael A.' 'Dutton, Michael' _chemical_formula_moiety 'C18 H2 B F15 O1, H2 O, C2 H6 O2 S' _chemical_formula_sum 'C20 H10 B F15 O4 S' _chemical_formula_iupac 'C18 H2 B F15 O1, H2 O, C2 H6 O2 S' _chemical_formula_weight 642.15 _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 10.357(2) _cell_length_b 10.397(2) _cell_length_c 11.671(2) _cell_angle_alpha 77.76(3) _cell_angle_beta 71.14(3) _cell_angle_gamma 83.95(3) _cell_volume 1161.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.836 _diffrn_ambient_temperature 150(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 C19 0.2625(2) 0.8571(2) 0.70859(17) 0.0413(5) Uani d . 1 . . C H19A 0.1842 0.898 0.6827 0.062 Uiso calc R 1 . . H H19B 0.2704 0.7631 0.705 0.062 Uiso calc R 1 . . H H19C 0.3461 0.8997 0.6534 0.062 Uiso calc R 1 . . H C20 0.08256(18) 0.80419(19) 0.94796(19) 0.0386(4) Uani d . 1 . . C H20A 0.0597 0.8171 1.0332 0.058 Uiso calc R 1 . . H H20B 0.09 0.7097 0.9468 0.058 Uiso calc R 1 . . H H20C 0.0107 0.8459 0.913 0.058 Uiso calc R 1 . . H O1 0.45265(11) 0.69772(10) 0.08847(9) 0.0191(2) Uani d . 1 . . O O2 0.34720(11) 0.80142(11) 0.90083(10) 0.0285(3) Uani d . 1 . . O O3 0.22508(13) 1.01449(11) 0.86389(11) 0.0333(3) Uani d . 1 . . O C1 0.36419(14) 0.48334(14) 0.23435(13) 0.0185(3) Uani d . 1 . . C C2 0.27463(14) 0.46974(14) 0.17163(13) 0.0204(3) Uani d . 1 . . C C3 0.23443(15) 0.34963(15) 0.16471(14) 0.0243(3) Uani d . 1 . . C C4 0.28174(15) 0.23669(15) 0.22583(14) 0.0254(3) Uani d . 1 . . C C5 0.36667(16) 0.24418(14) 0.29350(14) 0.0245(3) Uani d . 1 . . C C6 0.40556(14) 0.36611(14) 0.29685(13) 0.0214(3) Uani d . 1 . . C C7 0.55347(14) 0.63743(13) 0.25742(12) 0.0184(3) Uani d . 1 . . C C8 0.66924(15) 0.56870(14) 0.19553(13) 0.0200(3) Uani d . 1 . . C C9 0.79759(15) 0.57691(15) 0.20311(14) 0.0233(3) Uani d . 1 . . C C10 0.81640(15) 0.65633(16) 0.27630(14) 0.0262(3) Uani d . 1 . . C C11 0.70654(16) 0.72675(15) 0.33959(13) 0.0241(3) Uani d . 1 . . C C12 0.57886(15) 0.71713(14) 0.32865(13) 0.0215(3) Uani d . 1 . . C C13 0.27884(14) 0.70868(13) 0.31002(13) 0.0186(3) Uani d . 1 . . C C14 0.22710(15) 0.66191(15) 0.43602(14) 0.0234(3) Uani d . 1 . . C C15 0.11178(16) 0.71416(16) 0.51282(13) 0.0269(3) Uani d . 1 . . C C16 0.04044(15) 0.81871(15) 0.46402(14) 0.0247(3) Uani d . 1 . . C C17 0.08604(14) 0.86860(14) 0.33981(14) 0.0218(3) Uani d . 1 . . C C18 0.20305(14) 0.81389(14) 0.26681(13) 0.0186(3) Uani d . 1 . . C B1 0.41084(15) 0.63123(15) 0.22808(14) 0.0170(3) Uani d . 1 . . B F1 0.22276(9) 0.57899(8) 0.11235(8) 0.0249(2) Uani d . 1 . . F F2 0.15038(10) 0.34249(10) 0.09959(9) 0.0344(2) Uani d . 1 . . F F3 0.24525(11) 0.11841(9) 0.22023(9) 0.0377(3) Uani d . 1 . . F F4 0.41141(10) 0.13279(9) 0.35367(9) 0.0341(2) Uani d . 1 . . F F5 0.48976(9) 0.36592(9) 0.36452(8) 0.0277(2) Uani d . 1 . . F F6 0.65819(9) 0.48882(9) 0.12215(8) 0.0260(2) Uani d . 1 . . F F7 0.90480(9) 0.50805(10) 0.14013(9) 0.0331(2) Uani d . 1 . . F F8 0.94094(10) 0.66504(11) 0.28561(10) 0.0405(3) Uani d . 1 . . F F9 0.72494(10) 0.80583(10) 0.40967(9) 0.0362(2) Uani d . 1 . . F F10 0.47789(9) 0.79352(9) 0.39056(9) 0.0300(2) Uani d . 1 . . F F11 0.29383(10) 0.55958(10) 0.48881(8) 0.0342(2) Uani d . 1 . . F F12 0.06839(11) 0.66398(11) 0.63453(8) 0.0401(3) Uani d . 1 . . F F13 -0.07282(9) 0.87075(10) 0.53615(9) 0.0353(2) Uani d . 1 . . F F14 0.01552(9) 0.96777(9) 0.28960(9) 0.0308(2) Uani d . 1 . . F F15 0.23967(9) 0.87007(8) 0.14502(8) 0.0252(2) Uani d . 1 . . F S1 0.23883(4) 0.87561(4) 0.86009(3) 0.02401(12) Uani d . 1 . . S O4 0.59411(15) 0.89952(13) 0.03606(14) 0.0408(3) Uani d . 1 . . O H1B 0.499(2) 0.765(2) 0.072(2) 0.046(6) Uiso d . 1 . . H H4B 0.644(3) 0.916(3) 0.073(3) 0.082(10) Uiso d . 1 . . H H1A 0.393(2) 0.712(2) 0.048(2) 0.050(6) Uiso d . 1 . . H H4A 0.630(5) 0.927(5) -0.036(5) 0.18(2) 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 C19 0.0421(10) 0.0545(12) 0.0380(10) 0.0217(9) -0.0259(8) -0.0217(9) C20 0.0267(9) 0.0378(10) 0.0536(11) -0.0060(7) -0.0169(8) -0.0046(8) O1 0.0183(5) 0.0207(5) 0.0189(5) -0.0025(4) -0.0072(4) -0.0022(4) O2 0.0260(6) 0.0343(6) 0.0277(6) 0.0043(5) -0.0145(5) -0.0041(5) O3 0.0400(7) 0.0234(6) 0.0414(7) -0.0009(5) -0.0193(5) -0.0065(5) C1 0.0158(6) 0.0189(7) 0.0200(7) -0.0006(5) -0.0034(5) -0.0053(5) C2 0.0179(7) 0.0210(7) 0.0211(7) -0.0002(5) -0.0043(5) -0.0044(5) C3 0.0195(7) 0.0307(8) 0.0245(7) -0.0061(6) -0.0042(6) -0.0108(6) C4 0.0251(7) 0.0203(7) 0.0275(8) -0.0089(6) 0.0024(6) -0.0099(6) C5 0.0257(7) 0.0171(7) 0.0242(7) -0.0006(6) -0.0007(6) -0.0013(6) C6 0.0187(7) 0.0226(7) 0.0220(7) -0.0008(5) -0.0047(5) -0.0050(6) C7 0.0206(7) 0.0176(7) 0.0172(7) -0.0017(5) -0.0071(5) -0.0017(5) C8 0.0218(7) 0.0193(7) 0.0201(7) -0.0033(5) -0.0073(5) -0.0036(5) C9 0.0188(7) 0.0251(7) 0.0245(7) 0.0001(6) -0.0056(6) -0.0036(6) C10 0.0201(7) 0.0326(8) 0.0282(8) -0.0073(6) -0.0122(6) -0.0005(6) C11 0.0306(8) 0.0247(8) 0.0218(7) -0.0075(6) -0.0126(6) -0.0045(6) C12 0.0238(7) 0.0192(7) 0.0213(7) -0.0004(5) -0.0069(6) -0.0036(5) C13 0.0186(7) 0.0178(7) 0.0207(7) -0.0019(5) -0.0069(5) -0.0047(5) C14 0.0246(7) 0.0218(7) 0.0219(7) 0.0005(6) -0.0067(6) -0.0019(6) C15 0.0283(8) 0.0303(8) 0.0176(7) -0.0048(6) -0.0004(6) -0.0039(6) C16 0.0173(7) 0.0263(8) 0.0287(8) -0.0019(6) -0.0002(6) -0.0118(6) C17 0.0180(7) 0.0184(7) 0.0308(8) 0.0008(5) -0.0095(6) -0.0063(6) C18 0.0200(7) 0.0181(7) 0.0182(7) -0.0028(5) -0.0058(5) -0.0037(5) B1 0.0165(7) 0.0173(7) 0.0171(7) 0.0001(6) -0.0054(6) -0.0031(6) F1 0.0237(4) 0.0251(5) 0.0296(5) 0.0012(3) -0.0140(4) -0.0054(4) F2 0.0308(5) 0.0409(6) 0.0394(6) -0.0102(4) -0.0147(4) -0.0142(4) F3 0.0471(6) 0.0246(5) 0.0391(6) -0.0154(4) -0.0020(5) -0.0121(4) F4 0.0419(6) 0.0169(4) 0.0375(5) 0.0019(4) -0.0085(4) 0.0004(4) F5 0.0295(5) 0.0242(5) 0.0322(5) 0.0008(4) -0.0168(4) -0.0005(4) F6 0.0224(4) 0.0290(5) 0.0306(5) 0.0003(4) -0.0079(4) -0.0156(4) F7 0.0187(4) 0.0423(6) 0.0388(5) 0.0052(4) -0.0076(4) -0.0139(4) F8 0.0236(5) 0.0585(7) 0.0486(6) -0.0070(5) -0.0183(4) -0.0157(5) F9 0.0403(6) 0.0422(6) 0.0362(5) -0.0103(4) -0.0175(4) -0.0161(4) F10 0.0301(5) 0.0312(5) 0.0343(5) 0.0044(4) -0.0116(4) -0.0185(4) F11 0.0396(6) 0.0332(5) 0.0223(5) 0.0098(4) -0.0082(4) 0.0032(4) F12 0.0424(6) 0.0479(6) 0.0183(5) 0.0005(5) 0.0029(4) -0.0016(4) F13 0.0235(5) 0.0390(6) 0.0367(5) 0.0021(4) 0.0043(4) -0.0156(4) F14 0.0236(5) 0.0274(5) 0.0403(5) 0.0091(4) -0.0117(4) -0.0063(4) F15 0.0289(5) 0.0241(4) 0.0198(4) 0.0045(4) -0.0071(3) -0.0014(3) S1 0.0244(2) 0.0238(2) 0.0283(2) 0.00225(14) -0.01379(15) -0.00704(15) O4 0.0494(8) 0.0372(7) 0.0399(8) -0.0191(6) -0.0209(6) 0.0031(6) 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 C19 S1 . 1.7545(18) yes C20 S1 . 1.7550(19) yes O1 B1 . 1.5651(19) yes O2 S1 . 1.4449(12) yes O3 S1 . 1.4447(12) yes C1 C6 . 1.384(2) ? C1 C2 . 1.388(2) ? C1 B1 . 1.640(2) yes C2 F1 . 1.3550(17) ? C2 C3 . 1.383(2) ? C3 F2 . 1.3438(18) ? C3 C4 . 1.370(2) ? C4 F3 . 1.3445(17) ? C4 C5 . 1.376(2) ? C5 F4 . 1.3422(18) ? C5 C6 . 1.382(2) ? C6 F5 . 1.3522(17) ? C7 C12 . 1.388(2) ? C7 C8 . 1.396(2) ? C7 B1 . 1.631(2) yes C8 F6 . 1.3495(16) ? C8 C9 . 1.373(2) ? C9 F7 . 1.3468(18) ? C9 C10 . 1.375(2) ? C10 F8 . 1.3428(17) ? C10 C11 . 1.374(2) ? C11 F9 . 1.3417(17) ? C11 C12 . 1.385(2) ? C12 F10 . 1.3515(17) ? C13 C18 . 1.381(2) ? C13 C14 . 1.389(2) ? C13 B1 . 1.638(2) yes C14 F11 . 1.3533(18) ? C14 C15 . 1.379(2) ? C15 F12 . 1.3469(18) ? C15 C16 . 1.376(2) ? C16 F13 . 1.3411(17) ? C16 C17 . 1.372(2) ? C17 F14 . 1.3423(18) ? C17 C18 . 1.382(2) ? C18 F15 . 1.3607(17) ? C19 H19A . 0.9800 ? C19 H19B . 0.9800 ? C19 H19C . 0.9800 ? C20 H20A . 0.9800 ? C20 H20B . 0.9800 ? C20 H20C . 0.9800 ? O1 H1B . 0.85(2) ? O1 H1A . 0.87(3) ? O4 H4B . 0.83(3) ? O4 H4A . 0.80(5) ? _cod_database_code 2202326