#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200510.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_2200510 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m410 _journal_page_last m412 _publ_section_title ; The rubidium salt of an \w-hydroxycarboxylic acid with six ethereal O atoms ; loop_ _publ_author_name 'Kasuga, N. C.' 'Kanda, Ryu-suke' 'Yamaguchi, Kazuo' 'Shiro, Motoo' _chemical_formula_moiety 'C32 H33 O10 Rb, H2 O' _chemical_formula_sum 'C32 H35 O11 Rb' _chemical_formula_iupac '[Rb (C32 H33 O10)], H2 O' _chemical_formula_weight 681.07 _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 10.0948(10) _cell_length_b 11.2408(10) _cell_length_c 14.055(3) _cell_angle_alpha 85.524(11) _cell_angle_beta 71.679(11) _cell_angle_gamma 89.852(14) _cell_volume 1509.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.50 _diffrn_ambient_temperature 123(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 C4 .7051(4) .4217(3) .3119(3) .0181(8) Uani d . 1 . . C C5 .8510(3) .4029(3) .3179(2) .0161(7) Uani d . 1 . . C C6 .9029(4) .2873(4) .3098(3) .0220(8) Uani d . 1 . . C H6 .8519 .2274 .2940 .026 Uiso calc R 1 . . H C7 1.0295(4) .2609(4) .3251(3) .0270(9) Uani d . 1 . . C H7 1.0634 .1840 .3186 .032 Uiso calc R 1 . . H C8 1.1049(4) .3490(4) .3499(3) .0316(10) Uani d . 1 . . C H8 1.1875 .3308 .3635 .038 Uiso calc R 1 . . H C9 1.0568(4) .4646(4) .3545(3) .0239(9) Uani d . 1 . . C H9 1.1093 .5238 .3697 .029 Uiso calc R 1 . . H C10 .9324(4) .4948(3) .3372(3) .0176(8) Uani d . 1 . . C C11 .8946(4) .6252(3) .3314(3) .0181(8) Uani d . 1 . . C H11A .8071 .6372 .3833 .022 Uiso calc R 1 . . H H11B .9662 .6738 .3432 .022 Uiso calc R 1 . . H C13 1.0020(3) .6608(3) .1519(3) .0149(7) Uani d . 1 . . C C14 1.1362(3) .6664(3) .1586(3) .0173(8) Uani d . 1 . . C H14 1.1490 .6706 .2209 .021 Uiso calc R 1 . . H C15 1.2521(3) .6656(3) .0721(3) .0193(8) Uani d . 1 . . C H15 1.3418 .6675 .0772 .023 Uiso calc R 1 . . H C16 1.2332(4) .6622(3) -.0211(3) .0206(8) Uani d . 1 . . C H16 1.3102 .6632 -.0788 .025 Uiso calc R 1 . . H C17 1.0989(3) .6571(3) -.0285(3) .0174(8) Uani d . 1 . . C H17 1.0868 .6554 -.0913 .021 Uiso calc R 1 . . H C18 .9827(3) .6547(3) .0575(3) .0150(7) Uani d . 1 . . C C20 .8282(3) .6411(3) -.0405(3) .0169(8) Uani d . 1 . . C H20A .8775 .5741 -.0738 .020 Uiso calc R 1 . . H H20B .8652 .7138 -.0822 .020 Uiso calc R 1 . . H C21 .6742(4) .6276(3) -.0251(3) .0183(8) Uani d . 1 . . C H21A .6603 .6151 -.0889 .022 Uiso calc R 1 . . H H21B .6371 .5579 .0208 .022 Uiso calc R 1 . . H C23 .6229(3) .8331(3) -.0510(3) .0168(8) Uani d . 1 . . C C24 .5756(4) .8421(4) -.1333(3) .0222(8) Uani d . 1 . . C H24 .5329 .7763 -.1486 .027 Uiso calc R 1 . . H C25 .5913(4) .9488(4) -.1937(3) .0281(9) Uani d . 1 . . C H25 .5583 .9551 -.2486 .034 Uiso calc R 1 . . H C26 .6566(4) 1.0448(4) -.1706(3) .0313(10) Uani d . 1 . . C H26 .6679 1.1162 -.2107 .038 Uiso calc R 1 . . H C27 .7058(4) 1.0368(4) -.0887(3) .0264(9) Uani d . 1 . . C H27 .7495 1.1026 -.0743 .032 Uiso calc R 1 . . H C28 .6899(4) .9308(3) -.0283(3) .0193(8) Uani d . 1 . . C C30 .7926(4) 1.0163(3) .0827(3) .0208(8) Uani d . 1 . . C H30A .7226 1.0770 .1000 .025 Uiso calc R 1 . . H H30B .8713 1.0494 .0274 .025 Uiso calc R 1 . . H C31 .8388(4) .9786(3) .1713(3) .0220(8) Uani d . 1 . . C H31A .9035 .9137 .1557 .026 Uiso calc R 1 . . H H31B .8852 1.0448 .1891 .026 Uiso calc R 1 . . H C33 .7335(4) .9188(3) .3464(3) .0194(8) Uani d . 1 . . C C34 .8582(4) .9322(3) .3667(3) .0241(9) Uani d . 1 . . C H34 .9394 .9559 .3152 .029 Uiso calc R 1 . . H C35 .8607(4) .9099(4) .4645(3) .0285(9) Uani d . 1 . . C H35 .9443 .9176 .4784 .034 Uiso calc R 1 . . H C36 .7414(4) .8767(4) .5407(3) .0278(9) Uani d . 1 . . C H36 .7438 .8652 .6064 .033 Uiso calc R 1 . . H C37 .6160(4) .8600(4) .5209(3) .0237(8) Uani d . 1 . . C H37 .5357 .8356 .5730 .028 Uiso calc R 1 . . H C38 .6112(4) .8799(3) .4235(3) .0187(8) Uani d . 1 . . C C40 .3705(4) .8165(3) .4715(3) .0200(8) Uani d . 1 . . C H40A .3376 .8730 .5221 .024 Uiso calc R 1 . . H H40B .3903 .7424 .5040 .024 Uiso calc R 1 . . H C41 .2611(4) .7952(4) .4225(3) .0218(8) Uani d . 1 . . C H41A .1749 .7691 .4740 .026 Uiso calc R 1 . . H H41B .2438 .8699 .3894 .026 Uiso calc R 1 . . H O2 .6344(2) .5027(2) .36233(18) .0200(6) Uani d . 1 . . O O3 .6603(3) .3542(3) .2613(2) .0271(6) Uani d . 1 . . O O12 .8813(2) .6621(2) .23368(17) .0152(5) Uani d . 1 . . O O19 .8465(2) .6454(2) .05654(17) .0157(5) Uani d . 1 . . O O22 .5985(2) .7317(2) .01520(17) .0165(5) Uani d . 1 . . O O29 .7355(3) .9132(2) .05368(18) .0209(6) Uani d . 1 . . O O32 .7169(2) .9406(2) .25301(18) .0207(6) Uani d . 1 . . O O39 .4953(2) .8634(2) .39466(17) .0183(5) Uani d . 1 . . O O42 .3000(3) .7082(3) .35054(19) .0216(6) Uani d D 1 . . O O44 .3517(3) .4964(3) .4390(2) .0233(6) Uani d D 1 . . O O43 .4577(3) .4757(3) .2049(2) .0256(6) Uani d D 1 . . O Rb1 .59851(3) .70710(3) .22048(3) .01660(10) Uani d . 1 . . Rb H42 .309(4) .648(2) .383(3) .018(11) Uiso d D 1 . . H H43A .518(4) .420(4) .231(3) .025 Uiso d D 1 . . H H43B .384(3) .470(4) .251(2) .025 Uiso d D 1 . . H H44A .436(2) .493(3) .415(3) .019 Uiso d D 1 . . H H44B .336(4) .490(4) .4988(15) .019 Uiso d 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 C4 .0182(17) .022(2) .0129(17) .0008(15) -.0038(14) .0022(15) C5 .0190(17) .019(2) .0083(15) -.0007(14) -.0021(14) .0040(14) C6 .0219(19) .025(2) .0180(18) -.0029(15) -.0056(16) .0014(16) C7 .024(2) .019(2) .036(2) .0033(16) -.0078(18) .0060(18) C8 .0167(19) .034(3) .043(3) .0007(17) -.0123(18) .014(2) C9 .0195(18) .024(2) .029(2) -.0042(15) -.0114(17) .0070(17) C10 .0175(17) .021(2) .0138(17) -.0011(14) -.0060(14) .0042(15) C11 .0168(17) .024(2) .0146(17) -.0027(14) -.0066(14) -.0012(15) C13 .0152(17) .0082(17) .0182(17) -.0026(13) -.0012(14) .0004(14) C14 .0197(18) .0108(18) .0224(18) -.0030(13) -.0086(15) .0011(15) C15 .0113(16) .0152(19) .032(2) -.0011(13) -.0073(15) -.0011(16) C16 .0168(17) .0138(19) .026(2) -.0024(14) .0001(15) -.0015(16) C17 .0187(17) .0143(19) .0167(17) -.0002(14) -.0020(15) -.0009(15) C18 .0145(16) .0107(18) .0194(18) -.0002(13) -.0046(15) -.0006(14) C20 .0203(17) .016(2) .0139(17) .0023(14) -.0048(15) -.0024(14) C21 .0215(18) .0144(19) .0203(18) .0005(14) -.0084(15) -.0021(15) C23 .0159(17) .017(2) .0155(17) .0047(14) -.0032(14) .0010(15) C24 .0180(18) .030(2) .0187(18) .0051(15) -.0057(15) -.0036(17) C25 .034(2) .034(3) .0150(18) .0106(18) -.0075(17) .0043(17) C26 .043(2) .027(2) .020(2) .0109(19) -.0054(18) .0059(17) C27 .038(2) .015(2) .022(2) .0010(17) -.0041(18) .0014(16) C28 .0214(18) .017(2) .0164(18) .0033(14) -.0026(15) .0006(15) C30 .0233(18) .014(2) .0223(19) -.0065(15) -.0031(16) -.0001(15) C31 .0175(18) .019(2) .026(2) -.0048(15) -.0016(16) -.0046(16) C33 .0258(19) .0140(19) .0224(19) .0016(15) -.0119(16) -.0069(15) C34 .024(2) .018(2) .034(2) -.0001(15) -.0130(18) -.0073(17) C35 .034(2) .021(2) .042(2) .0084(17) -.027(2) -.0128(19) C36 .040(2) .023(2) .029(2) .0100(18) -.022(2) -.0063(18) C37 .034(2) .020(2) .0207(19) .0070(16) -.0129(17) -.0039(16) C38 .0236(19) .0128(19) .0215(19) .0032(14) -.0093(16) -.0035(15) C40 .0232(19) .020(2) .0144(17) -.0012(15) -.0016(15) -.0014(15) C41 .0193(18) .025(2) .0187(18) .0017(15) -.0026(15) -.0021(16) O2 .0156(12) .0259(15) .0179(13) .0009(10) -.0044(10) -.0014(11) O3 .0264(14) .0303(17) .0303(15) .0028(12) -.0148(12) -.0120(13) O12 .0144(11) .0176(14) .0122(12) .0004(9) -.0027(10) .0012(10) O19 .0117(11) .0199(14) .0157(12) -.0008(9) -.0049(10) -.0009(10) O22 .0170(12) .0146(13) .0174(12) .0012(10) -.0051(10) .0011(10) O29 .0308(14) .0134(14) .0206(13) -.0031(11) -.0117(11) .0011(11) O32 .0200(13) .0245(15) .0169(13) -.0053(11) -.0053(11) .0016(11) O39 .0190(12) .0231(15) .0133(12) -.0014(10) -.0064(10) .0010(11) O42 .0254(14) .0226(16) .0172(13) -.0020(12) -.0080(11) .0012(12) O44 .0169(13) .0328(17) .0185(13) -.0003(12) -.0035(12) -.0007(13) O43 .0221(14) .0348(18) .0211(14) -.0015(13) -.0079(12) -.0052(13) Rb1 .01534(16) .01794(19) .01532(17) -.00006(12) -.00305(13) -.00152(13) 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 C4 O3 . 1.253(4) ? C4 O2 . 1.273(4) ? C4 C5 . 1.515(5) ? C5 C6 . 1.399(5) ? C5 C10 . 1.415(5) ? C6 C7 . 1.389(5) ? C6 H6 . .9300 ? C7 C8 . 1.381(6) ? C7 H7 . .9300 ? C8 C9 . 1.385(6) ? C8 H8 . .9300 ? C9 C10 . 1.388(5) ? C9 H9 . .9300 ? C10 C11 . 1.516(5) ? C11 O12 . 1.450(4) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C13 O12 . 1.389(4) ? C13 C14 . 1.389(5) ? C13 C18 . 1.407(5) ? C14 C15 . 1.398(5) ? C14 H14 . .9300 ? C15 C16 . 1.386(5) ? C15 H15 . .9300 ? C16 C17 . 1.393(5) ? C16 H16 . .9300 ? C17 C18 . 1.393(5) ? C17 H17 . .9300 ? C18 O19 . 1.383(4) ? C20 O19 . 1.437(4) ? C20 C21 . 1.507(5) ? C20 H20A . .9700 ? C20 H20B . .9700 ? C21 O22 . 1.449(4) ? C21 H21A . .9700 ? C21 H21B . .9700 ? C23 C24 . 1.380(5) ? C23 O22 . 1.385(4) ? C23 C28 . 1.399(5) ? C24 C25 . 1.394(6) ? C24 H24 . .9300 ? C25 C26 . 1.377(6) ? C25 H25 . .9300 ? C26 C27 . 1.386(6) ? C26 H26 . .9300 ? C27 C28 . 1.387(5) ? C27 H27 . .9300 ? C28 O29 . 1.370(4) ? C30 O29 . 1.438(4) ? C30 C31 . 1.492(5) ? C30 H30A . .9700 ? C30 H30B . .9700 ? C31 O32 . 1.433(4) ? C31 H31A . .9700 ? C31 H31B . .9700 ? C33 O32 . 1.378(4) ? C33 C34 . 1.386(5) ? C33 C38 . 1.406(5) ? C34 C35 . 1.386(6) ? C34 H34 . .9300 ? C35 C36 . 1.366(6) ? C35 H35 . .9300 ? C36 C37 . 1.395(5) ? C36 H36 . .9300 ? C37 C38 . 1.385(5) ? C37 H37 . .9300 ? C38 O39 . 1.371(4) ? C40 O39 . 1.445(4) ? C40 C41 . 1.502(5) ? C40 H40A . .9700 ? C40 H40B . .9700 ? C41 O42 . 1.427(4) ? C41 H41A . .9700 ? C41 H41B . .9700 ? O2 Rb1 . 3.020(3) yes O12 Rb1 . 2.958(2) yes O19 Rb1 . 2.945(2) yes O22 Rb1 . 2.877(3) yes O29 Rb1 . 3.147(3) yes O32 Rb1 . 3.012(3) yes O39 Rb1 . 3.037(2) yes O42 Rb1 . 2.994(3) yes O43 Rb1 . 3.023(3) yes O42 O43 . 3.510(4) ? O42 H42 . .807(19) ? O42 O44 . 2.724(4) no O43 O44 . 3.151(4) no O44 H44A . .816(18) ? O44 H44B . .803(18) ? O43 H43A . 1.00(4) ? O43 H43B . .819(18) ? _cod_database_code 2200510