data_2200885 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first m118 _journal_page_last m120 _publ_section_title ; Bis(aquamethyldiphenyltrifluoroacetatotin)--18-crown-6 (1/1) ; loop_ _publ_author_name 'Amini, Mostafa M.' 'Yousefi, Mohammad' 'Ng, Seik Weng' _chemical_formula_moiety '2C15 H15 F3 O3 Sn, C12 H24 O6' _chemical_formula_sum 'C42 H54 F6 O12 Sn2' _chemical_formula_iupac '[Sn (C2 F3 O2) (C H3) (C6 H5)2 (H2O)]2, C12 H24 O6' _chemical_formula_weight 1102.23 _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 9.3175(9) _cell_length_b 12.0263(11) _cell_length_c 12.1632(12) _cell_angle_alpha 106.1560(10) _cell_angle_beta 101.1770(10) _cell_angle_gamma 107.2110(10) _cell_volume 1192.5(2) _cell_formula_units_Z 1 _cell_measurement_temperature 168(2) _exptl_crystal_density_diffrn 1.535 _diffrn_ambient_temperature 168(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 Sn1 .15882(6) .30984(5) .14065(5) .0222(2) Uani d . 1 . . Sn F1 -.2763(7) .1886(7) -.2310(5) .081(2) Uani d . 1 . . F F2 -.1263(8) .1615(8) -.3368(5) .096(3) Uani d . 1 . . F F3 -.2052(8) .0317(6) -.2554(6) .082(2) Uani d . 1 . . F O1 -.0289(6) .2026(5) -.0304(5) .0340(13) Uani d . 1 . . O O2 .0926(7) .3131(6) -.1304(5) .0452(16) Uani d . 1 . . O O3 .4611(6) .6993(5) .4266(5) .0359(14) Uani d . 1 . . O O4 .7000(6) .6137(5) .3691(5) .0367(14) Uani d . 1 . . O O5 .6665(6) .3819(5) .3940(5) .0352(14) Uani d . 1 . . O O1w .3702(6) .4305(5) .3349(4) .0289(13) Uani d . 1 . . O H1w1 .3969 .5090 .3655 .050 Uiso d . 1 . . H H1w2 .4471 .4102 .3594 .050 Uiso d . 1 . . H C1 .0391(9) .1932(7) .2268(7) .0284(19) Uani d . 1 . . C C2 .0819(9) .2291(7) .3535(7) .0269(18) Uani d . 1 . . C H2 .1665 .3056 .4019 .032 Uiso calc R 1 . . H C3 .0022(9) .1544(8) .4077(7) .033(2) Uani d . 1 . . C H3 .0320 .1799 .4927 .039 Uiso calc R 1 . . H C4 -.1216(10) .0419(8) .3377(8) .036(2) Uani d . 1 . . C H4 -.1764 -.0093 .3749 .043 Uiso calc R 1 . . H C5 -.1646(10) .0048(8) .2135(7) .037(2) Uani d . 1 . . C H5 -.2488 -.0721 .1659 .044 Uiso calc R 1 . . H C6 -.0846(9) .0801(8) .1572(7) .0317(19) Uani d . 1 . . C H6 -.1149 .0540 .0721 .038 Uiso calc R 1 . . H C7 .3449(9) .2637(8) .0835(6) .0268(18) Uani d . 1 . . C C8 .4253(9) .3201(7) .0133(6) .0290(19) Uani d . 1 . . C H8 .3930 .3778 -.0147 .035 Uiso calc R 1 . . H C9 .5518(10) .2913(9) -.0149(7) .039(2) Uani d . 1 . . C H9 .6037 .3284 -.0629 .047 Uiso calc R 1 . . H C10 .6025(10) .2075(9) .0276(8) .044(2) Uani d . 1 . . C H10 .6900 .1894 .0103 .053 Uiso calc R 1 . . H C11 .5218(11) .1511(9) .0960(8) .043(2) Uani d . 1 . . C H11 .5546 .0936 .1239 .051 Uiso calc R 1 . . H C12 .3950(9) .1777(7) .1237(7) .0316(19) Uani d . 1 . . C H12 .3418 .1380 .1697 .038 Uiso calc R 1 . . H C13 .1264(10) .4815(8) .1567(8) .039(2) Uani d . 1 . . C H13a .1671 .5145 .0991 .059 Uiso calc R 1 . . H H13b .1833 .5417 .2383 .059 Uiso calc R 1 . . H H13c .0139 .4670 .1399 .059 Uiso calc R 1 . . H C14 -.0153(10) .2312(7) -.1237(7) .0289(19) Uani d . 1 . . C C15 -.1568(11) .1516(9) -.2380(7) .039(2) Uani d . 1 . . C C16 .5851(10) .7671(8) .3917(8) .041(2) Uani d . 1 . . C H16a .6764 .8214 .4636 .049 Uiso calc R 1 . . H H16b .5500 .8210 .3532 .049 Uiso calc R 1 . . H C17 .6334(10) .6801(9) .3057(8) .041(2) Uani d . 1 . . C H17a .5409 .6208 .2366 .049 Uiso calc R 1 . . H H17b .7122 .7277 .2751 .049 Uiso calc R 1 . . H C18 .7476(11) .5251(9) .2940(8) .042(2) Uani d . 1 . . C H18a .8359 .5688 .2687 .051 Uiso calc R 1 . . H H18b .6587 .4683 .2213 .051 Uiso calc R 1 . . H C19 .7984(10) .4525(9) .3659(8) .042(2) Uani d . 1 . . C H19a .8409 .3955 .3193 .050 Uiso calc R 1 . . H H19b .8827 .5105 .4409 .050 Uiso calc R 1 . . H C20 .7046(11) .2952(9) .4451(9) .046(2) Uani d . 1 . . C H20a .7947 .3414 .5193 .055 Uiso calc R 1 . . H H20b .7353 .2374 .3875 .055 Uiso calc R 1 . . H C21 .5656(11) .2230(8) .4731(8) .044(2) Uani d . 1 . . C H21a .4711 .1888 .4023 .053 Uiso calc R 1 . . H H21b .5837 .1522 .4914 .053 Uiso calc 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 Sn1 .0195(3) .0209(3) .0266(3) .0059(2) .0076(2) .0103(2) F1 .051(4) .106(6) .066(4) .047(4) -.008(3) -.002(4) F2 .078(5) .148(7) .033(3) .007(5) .013(3) .031(4) F3 .092(5) .039(4) .070(4) .001(4) -.027(4) .012(3) O1 .032(3) .038(4) .026(3) .006(3) .003(2) .013(3) O2 .032(4) .059(5) .048(4) .010(3) .011(3) .032(3) O3 .032(3) .023(3) .045(3) .003(3) .007(3) .012(3) O4 .033(3) .043(4) .029(3) .009(3) .004(3) .014(3) O5 .032(3) .031(3) .042(3) .013(3) .009(3) .013(3) O1w .020(3) .024(3) .033(3) .003(2) .002(2) .005(2) C1 .025(4) .031(5) .031(4) .013(4) .010(4) .010(4) C2 .020(4) .029(5) .030(4) .006(4) .008(3) .011(4) C3 .029(5) .036(5) .026(4) .002(4) .008(4) .011(4) C4 .032(5) .032(5) .048(5) .004(4) .022(4) .022(4) C5 .029(5) .026(5) .035(5) -.008(4) .006(4) .003(4) C6 .027(5) .033(5) .033(4) .009(4) .004(4) .015(4) C7 .024(4) .034(5) .022(4) .011(4) .008(3) .007(3) C8 .029(5) .027(5) .024(4) .006(4) .002(3) .007(3) C9 .028(5) .052(6) .034(5) .009(5) .014(4) .012(4) C10 .029(5) .052(6) .042(5) .015(5) .012(4) .004(5) C11 .046(6) .050(6) .040(5) .032(5) .010(4) .013(4) C12 .033(5) .024(5) .033(5) .009(4) .005(4) .008(4) C13 .044(6) .031(5) .045(5) .015(4) .006(4) .019(4) C14 .034(5) .022(5) .032(5) .011(4) .010(4) .012(4) C15 .041(5) .053(7) .028(5) .021(5) .011(4) .020(4) C16 .035(5) .032(6) .052(6) .002(4) .004(4) .028(5) C17 .030(5) .049(6) .041(5) .002(5) .003(4) .031(5) C18 .036(5) .047(6) .037(5) .005(5) .016(4) .012(4) C19 .029(5) .045(6) .046(5) .011(5) .010(4) .013(4) C20 .052(6) .045(6) .052(6) .032(5) .015(5) .020(5) C21 .053(6) .029(6) .055(6) .016(5) .016(5) .019(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 Sn1 C1 . 2.158(8) yes Sn1 C7 . 2.149(7) yes Sn1 C13 . 2.135(8) yes Sn1 O1 . 2.193(5) yes Sn1 O1w . 2.483(5) yes F1 C15 . 1.325(10) no F2 C15 . 1.316(10) no F3 C15 . 1.317(11) no O1 C14 . 1.292(9) no O2 C14 . 1.216(10) no O3 C16 . 1.416(10) no O3 C21 2_666 1.430(10) no O4 C18 . 1.436(10) no O4 C17 . 1.437(10) no O5 C19 . 1.433(10) no O5 C20 . 1.447(10) no O1w H1w1 . .85 no O1w H1w2 . .85 no C1 C6 . 1.396(11) no C1 C2 . 1.417(10) no C2 C3 . 1.385(11) no C2 H2 . .95 no C3 C4 . 1.393(11) no C3 H3 . .95 no C4 C5 . 1.388(11) no C4 H4 . .95 no C5 C6 . 1.411(12) no C5 H5 . .95 no C6 H6 . .95 no C7 C12 . 1.416(11) no C7 C8 . 1.421(11) no C8 C9 . 1.400(11) no C8 H8 . .95 no C9 C10 . 1.408(13) no C9 H9 . .95 no C10 C11 . 1.405(13) no C10 H10 . .95 no C11 C12 . 1.389(11) no C11 H11 . .95 no C12 H12 . .95 no C13 H13a . .98 no C13 H13b . .98 no C13 H13c . .98 no C14 C15 . 1.545(12) no C16 C17 . 1.498(12) no C16 H16a . .99 no C16 H16b . .99 no C17 H17a . .99 no C17 H17b . .99 no C18 C19 . 1.503(13) no C18 H18a . .99 no C18 H18b . .99 no C19 H19a . .99 no C19 H19b . .99 no C20 C21 . 1.489(13) no C20 H20a . .99 no C20 H20b . .99 no C21 O3 2_666 1.430(10) no C21 H21a . .99 no C21 H21b . .99 no