#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004919.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_2004919 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1220 _journal_page_last 1223 _publ_section_title ; \b-Cyclodextrin Z-9-Dodecen-1-ol 2:1 Complex ; _chemical_formula_iupac 'C42 H70 O35, 0.5C12 H24 O, 9.6H2 O1, 0.53C2 H6 O1' _chemical_formula_moiety 'C42 H70 O35,0.5(C12 H24 O),9.6(H2 O1),0.53(C2 H6 O1)' _chemical_formula_sum 'C49 H104 O46' _chemical_formula_structural ; C42 H70 O35 (C12 H24 O)0.5 (H2 0)9.6 (C2 H6 O)0.53 ; _chemical_formula_weight 1429.2 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _symmetry_space_group_name_H-M 'C 2' _cell_length_a 19.238(5) _cell_length_b 24.477(3) _cell_length_c 15.79(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.52(2) _cell_angle_gamma 90.00 _cell_volume 7008(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.337 _cell_measurement_temperature -150(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C11 1 .4407(3) .7712(3) .2450(4) .045(2) H11 1 .4662(3) .8055(3) .2427(4) .054 C21 1 .4025(3) .7762(3) .3131(4) .042(2) H21 1 .3682(3) .8071(3) .2961(4) .051 O21 1 .4548(2) .7872(3) .3988(3) .0460(10) C31 1 .3593(3) .7259(3) .3145(4) .0360(10) H31 1 .3933(3) .6948(3) .3330(4) .043 O31 1 .3183(2) .7312(3) .3764(3) .0440(10) C41 1 .3054(4) .7152(3) .2202(4) .043(2) H41 1 .2695(4) .7450(3) .2021(4) .052 C51 1 .3460(4) .7099(4) .1540(5) .050(2) H51 1 .3801(4) .6790(4) .1722(5) .060 C61 1 .2997(6) .7022(5) .0579(5) .098(4) O61A .76 .2577(5) .7410(4) .0242(6) .087(2) O61B .24 .3162(8) .7107(7) -.0108(11) .033(4) O51 1 .3893(3) .7595(3) .1574(3) .0550(10) O41 1 .2679(2) .6646(3) .2241(3) .0380(10) C12 1 .1906(3) .6638(3) .1865(4) .0390(10) H12 1 .1719(3) .7010(3) .1716(4) .047 C22 1 .1613(4) .6396(3) .2579(5) .046(2) H22 1 .1073(4) .6393(3) .2336(5) .055 O22 1 .1838(3) .6735(3) .3369(3) .0500(10) C32 1 .1875(4) .5818(3) .2790(4) .0390(10) H32 1 .2414(4) .5811(3) .3043(4) .047 O32 1 .1562(3) .5586(3) .3427(3) .0500(10) C42 1 .1618(3) .5486(3) .1929(4) .0390(10) H42 1 .1079(3) .5469(3) .1687(4) .047 C52 1 .1932(4) .5742(3) .1246(4) .043(2) H52 1 .2472(4) .5740(3) .1496(4) .052 C62 1 .1694(5) .5472(4) .0343(5) .062(2) H62A 1 .1896(5) .5671(4) -.0053(5) .075 H62B 1 .1888(5) .5102(4) .0404(5) .075 O62 1 .0924(4) .5454(3) -.0041(4) .086(2) O52 1 .1674(2) .6305(3) .1082(3) .0460(10) O42 1 .1929(2) .4954(3) .2145(3) .0400(10) C13 1 .1438(3) .4487(3) .1899(4) .041(2) H13 1 .0926(3) .4612(3) .1737(4) .050 C23 1 .1626(3) .4129(3) .2737(4) .0400(10) H23 1 .1299(3) .3810(3) .2601(4) .048 O23 1 .1507(3) .4429(3) .3465(3) .0500(10) C33 1 .2409(4) .3932(3) .2996(4) .043(2) H33 1 .2746(4) .4245(3) .3158(4) .051 O33 1 .2563(3) .3567(3) .3739(3) .0480(10) C43 1 .2506(3) .3633(3) .2192(4) .0400(10) H43 1 .2216(3) .3295(3) .2083(4) .048 C53 1 .2253(3) .3989(3) .1340(4) .0400(10) H53 1 .2597(3) .4295(3) .1422(4) .048 C63 1 .2227(4) .3687(4) .0509(4) .047(2) H63A 1 .2102(4) .3939(4) .0006(4) .056 H63B 1 .2710(4) .3536(4) .0584(4) .056 O63 1 .1696(3) .3256(3) .0317(3) .0560(10) O53 1 .1530(2) .4203(3) .1178(3) .0400(10) O43 1 .3259(2) .3503(3) .2417(3) .0490(10) C14 1 .3453(4) .2955(4) .2287(4) .055(2) H14 1 .3011(4) .2725(4) .2114(4) .066 C24 1 .3987(4) .2758(4) .3169(5) .054(2) H24 1 .4094(4) .2373(4) .3095(5) .065 O24 1 .3641(2) .2784(3) .3840(3) .0470(10) C34 1 .4693(3) .3060(4) .3423(4) .046(2) H34 1 .4598(3) .3444(4) .3523(4) .055 O34 1 .5220(3) .2847(3) .4231(3) .0530(10) C44 1 .5009(4) .3029(4) .2673(5) .058(2) H44 1 .5139(4) .2651(4) .2589(5) .069 C54 1 .4456(5) .3244(6) .1815(6) .103(4) H54 1 .4350(5) .3628(6) .1900(6) .124 C64 1 .4725(9) .3194(7) .0960(12) .149(5) O64A .76 .4942(10) .2728(8) .0892(12) .186(6) O64B .24 .4074(10) .3085(8) .0163(13) .047(4) O54 1 .3784(3) .2933(4) .1605(3) .092(2) O44 1 .5665(3) .3374(3) .2912(3) .0560(10) C15 1 .6322(4) .3136(4) .2864(5) .047(2) H15 1 .6240(4) .2742(4) .2761(5) .057 C25 1 .6911(4) .3219(3) .3767(5) .049(2) H25 1 .7363(4) .3040(3) .3755(5) .058 O25 1 .6706(3) .2982(3) .4474(3) .0540(10) C35 1 .7066(4) .3822(4) .3919(4) .046(2) H35 1 .6625(4) .4006(4) .3956(4) .056 O35 1 .7667(3) .3922(3) .4722(3) .0510(10) C45 1 .7272(4) .4063(3) .3150(5) .048(2) H45 1 .7751(4) .3920(3) .3162(5) .058 C55 1 .6679(4) .3934(4) .2235(5) .053(2) H55 1 .6226(4) .4131(4) .2194(5) .063 C65 1 .6899(5) .4079(5) .1431(6) .078(3) O65A .77 .7524(6) .3737(5) .1491(7) .112(3) O65B .23 .6326(8) .4066(7) .0551(12) .032(4) O55 1 .6525(3) .3357(3) .2157(3) .0540(10) O45 1 .7316(3) .4643(3) .3275(3) .0510(10) C16 1 .7957(4) .4916(4) .3249(5) .054(2) H16 1 .8327(4) .4640(4) .3253(5) .065 C26 1 .8256(4) .5255(4) .4093(5) .056(2) H26 1 .8717(4) .5423(4) .4091(5) .068 O26 1 .8417(3) .4932(3) .4888(4) .0570(10) C36 1 .7715(3) .5713(3) .4076(4) .0400(10) H36 1 .7255(3) .5553(3) .4096(4) .048 O36 1 .8012(2) .6060(3) .4837(3) .0470(10) C46 1 .7553(4) .6040(3) .3221(5) .045(2) H46 1 .7999(4) .6233(3) .3218(5) .054 C56 1 .7286(5) .5666(4) .2414(5) .058(2) H56 1 .6817(5) .5501(4) .2396(5) .069 C66 1 .7175(8) .5965(5) .1523(6) .105(4) O66A .33 .8043(8) .6072(7) .1621(10) .057(4) O66B .33 .6869(12) .5692(9) .0777(15) .097(6) O66C .33 .7583(10) .6382(8) .1483(13) .075(5) O56 1 .7824(3) .5232(3) .2484(4) .068(2) O46 1 .6987(2) .6426(3) .3194(3) .0410(10) C17 1 .7129(4) .6984 .3120(4) .044(2) H17 1 .7652(4) .7033 .3197(4) .053 C27 1 .6953(4) .7286(3) .3871(4) .047(2) H27 1 .7043(4) .7676(3) .3820(4) .056 O27 1 .7429(3) .7099(3) .4726(3) .0480(10) C37 1 .6156(3) .7209(3) .3772(4) .0400(10) H37 1 .6053(3) .6821(3) .3826(4) .047 O37 1 .5990(2) .7517(3) .4450(3) .0460(10) C47 1 .5703(3) .7419(3) .2849(4) .040(2) H47 1 .5759(3) .7816(3) .2822(4) .048 C57 1 .5911(3) .7147(3) .2101(4) .045(2) H57 1 .5781(3) .6759(3) .2079(4) .054 C67 1 .5542(4) .7396(4) .1175(5) .054(2) H67A 1 .5734(4) .7223(4) .0746(5) .065 H67B 1 .5016(4) .7327(4) .0984(5) .065 O67 1 .5671(2) .7968(3) .1186(3) .0600(10) O57 1 .6697(2) .7194(3) .2276(3) .0480(10) O47 1 .4934(2) .7283(3) .2727(3) .0410(10) OET .53 .429(3) .203(2) .057(4) .45(3) CET1O .53 .3700(10) .1830(10) .075(2) .115(7) CET2O .53 .331(2) .1931(13) .139(2) .150(10) OW61A .31 .3595(13) .2758(10) -.0627(12) .100(8) OW62A 1 .0000 .4599(3) .0000 .050(2) OW62B 1 .5000 .1332(8) .0000 .208(9) OW62C 1 .4235(6) .0265(4) .1831(6) .140(3) OW63 1 .0446(2) .3723(3) .9168(3) .0490(10) OW64A .29 .471(2) .1826(17) .152(3) .22(3) OW65A 1 .1052(3) .4188(3) .7975(4) .077(2) OW66C .29 .4110(17) .1374(12) .213(2) .118(9) OW21 1 .0887(3) .3731(3) .5262(4) .080(2) OW22 .62 .4411(9) .1745(7) .6189(13) .164(7) OW23 .74 .0243(4) .3948(4) .3403(6) .082(2) OW24 .85 .4097(4) .1793(4) .4666(8) .119(4) OW26 1 .0000 .4765(6) .5000 .139(5) OW32 1 .4870(5) .0415(6) .6362(9) .184(5) OG .25 .4590 .6150 1.0380 .19(2) CG1 .25 .4990 .6030 .9820 .34(4) CG2 .25 .5470 .5590 .9550 .17(2) CG3 .25 .5180 .5430 .8520 .150(10) CG4 .50 .5600 .5040 .8050 .27(2) CG5 .50 .6070 .5120 .7380 .31(3) CG6 .50 .6030 .5050 .6360 .37(3) CG7 .50 .5510 .4630 .5780 .32(3) CG8 .50 .5890 .4550 .5080 .29(3) CG9 .50 .6500 .4960 .5140 .200(10) CG10 .50 .6400 .5510 .5160 .51(6) CG11 .50 .5880 .5980 .5210 .28(2) CG12 .50 .5140 .6280 .4710 .26(2) CX2 .25 .6820 .4840 .9430 .16(2) CX3 .25 .6060 .5090 .8960 .23(4) HO21 1 .4429 .8248 .4255 .200 HO61 1 .2268 .7682 .0419 .200 HO33 1 .2035 .3654 .4042 .200 HO63 1 .1798 .2960 -0.0050 .200 HO64 1 .4842 .2371 .0924 .200 HO25 1 .6978 .2623 .4763 .200 HO67 1 .6179 .8057 .1186 .200 HW32 1 .0231 .5194 .4249 .200 HW22 .69 .0409 .6767 .3380 .200 HW65A 1 -0.0916 .4629 .1746 .200 HW23 .74 -0.0028 .4248 .6260 .200 HW21 1 .1009 .3584 .4769 .200