#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012150.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_2012150 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 978 _journal_page_last 981 _publ_section_title ; Methoxyether and crown-ether derivatives of tetrahomodioxa- and octahomotetraoxa-calix[4]arenes ; loop_ _publ_author_name 'Masci, Bernardo' 'Saccheo, Stefano' 'Fonsi, Massimiliano' 'Varrone, Maurizio' 'Finelli, Marco' 'Nierlich, Martine' "Thu\'ery, Pierre" _chemical_formula_moiety 'C50 H68 O6' _chemical_formula_sum 'C50 H68 O6' _chemical_formula_weight 765.04 _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 11.3148(8) _cell_length_b 14.2488(5) _cell_length_c 15.3512(11) _cell_angle_alpha 84.280(4) _cell_angle_beta 69.132(2) _cell_angle_gamma 79.683(4) _cell_volume 2273.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.118 _diffrn_ambient_temperature 100(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 O1 .28292(17) .94163(12) .34605(12) .0318(4) Uani d . 1 . . O O2 .03724(16) .75319(11) .43538(12) .0268(4) Uani d . 1 . . O O3 -.32777(17) .77399(12) .51535(12) .0285(4) Uani d . 1 . . O O4 -.39710(17) .98518(12) .39958(12) .0294(4) Uani d . 1 . . O O5 -.0965(2) 1.00563(12) .21553(13) .0389(5) Uani d . 1 . . O O6 .12367(17) 1.12625(12) .25967(12) .0316(4) Uani d . 1 . . O C1 .2751(2) .98587(18) .19222(18) .0287(6) Uani d . 1 . . C C2 .2807(2) .91539(18) .26177(17) .0262(6) Uani d . 1 . . C C3 .2900(2) .81941(17) .24577(18) .0258(6) Uani d . 1 . . C C4 .2898(2) .79566(18) .15980(18) .0269(6) Uani d . 1 . . C H4 .2932 .7319 .1494 .032 Uiso calc R 1 . . H C5 .2845(2) .86360(18) .08882(17) .0273(6) Uani d . 1 . . C C6 .2799(3) .95836(18) .10687(18) .0302(6) Uani d . 1 . . C H6 .2801 1.0049 .0598 .036 Uiso calc R 1 . . H C7 .2805(3) .83782(19) -.00448(18) .0342(6) Uani d . 1 . . C C8 .4039(3) .8581(2) -.0830(2) .0539(9) Uani d . 1 . . C H8A .4101 .9246 -.0852 .081 Uiso calc R 1 . . H H8B .4021 .8415 -.1415 .081 Uiso calc R 1 . . H H8C .4765 .8207 -.0712 .081 Uiso calc R 1 . . H C9 .1635(4) .8991(2) -.0219(2) .0566(9) Uani d . 1 . . C H9A .1741 .9651 -.0291 .085 Uiso calc R 1 . . H H9B .0874 .8907 .0302 .085 Uiso calc R 1 . . H H9C .1561 .8795 -.0775 .085 Uiso calc R 1 . . H C10 .2691(3) .7331(2) -.0064(2) .0458(8) Uani d . 1 . . C H10A .2680 .7204 -.0663 .069 Uiso calc R 1 . . H H10B .1913 .7196 .0412 .069 Uiso calc R 1 . . H H10C .3409 .6936 .0047 .069 Uiso calc R 1 . . H C11 .1597(3) .9603(2) .41790(19) .0353(7) Uani d . 1 . . C H11A .1136 1.0194 .4030 .053 Uiso calc R 1 . . H H11B .1706 .9647 .4765 .053 Uiso calc R 1 . . H H11C .1124 .9093 .4222 .053 Uiso calc R 1 . . H C12 .3015(3) .74117(17) .31939(18) .0278(6) Uani d . 1 . . C H12A .3906 .7127 .3043 .033 Uiso calc R 1 . . H H12B .2737 .7696 .3797 .033 Uiso calc R 1 . . H C13 .2226(2) .66389(17) .32578(17) .0262(6) Uani d . 1 . . C C14 .0938(2) .67313(17) .38135(17) .0247(5) Uani d . 1 . . C C15 .0168(2) .60630(17) .38159(17) .0252(6) Uani d . 1 . . C C16 .0739(2) .52869(18) .32490(17) .0275(6) Uani d . 1 . . C H16 .0245 .4827 .3260 .033 Uiso calc R 1 . . H C17 .2020(2) .51653(17) .26642(18) .0274(6) Uani d . 1 . . C C18 .2749(3) .58457(17) .26968(17) .0272(6) Uani d . 1 . . C H18 .3613 .5770 .2333 .033 Uiso calc R 1 . . H C19 .2561(3) .43263(18) .20080(18) .0305(6) Uani d . 1 . . C C20 .3904(3) .4396(2) .1320(2) .0380(7) Uani d . 1 . . C H20A .3893 .4987 .0961 .057 Uiso calc R 1 . . H H20B .4185 .3872 .0910 .057 Uiso calc R 1 . . H H20C .4480 .4374 .1657 .057 Uiso calc R 1 . . H C21 .1690(3) .4313(2) .1440(2) .0441(8) Uani d . 1 . . C H21A .1685 .4889 .1059 .066 Uiso calc R 1 . . H H21B .0836 .4267 .1856 .066 Uiso calc R 1 . . H H21C .2005 .3773 .1048 .066 Uiso calc R 1 . . H C22 .2599(3) .33868(19) .2589(2) .0410(7) Uani d . 1 . . C H22A .2984 .2864 .2179 .061 Uiso calc R 1 . . H H22B .1743 .3300 .2971 .061 Uiso calc R 1 . . H H22C .3093 .3409 .2979 .061 Uiso calc R 1 . . H C23 .0454(3) .73828(19) .52721(18) .0335(6) Uani d . 1 . . C H23A .0142 .6801 .5552 .050 Uiso calc R 1 . . H H23B -.0056 .7908 .5649 .050 Uiso calc R 1 . . H H23C .1329 .7340 .5229 .050 Uiso calc R 1 . . H C24 -.1255(2) .62262(18) .43510(18) .0283(6) Uani d . 1 . . C H24A -.1414 .6525 .4931 .034 Uiso calc R 1 . . H H24B -.1560 .5615 .4504 .034 Uiso calc R 1 . . H C25 -.1998(2) .68551(17) .37983(17) .0244(5) Uani d . 1 . . C C26 -.2958(2) .76036(17) .42077(17) .0247(5) Uani d . 1 . . C C27 -.3660(2) .81670(17) .36990(17) .0252(6) Uani d . 1 . . C C28 -.3417(2) .79333(17) .27867(18) .0287(6) Uani d . 1 . . C H28 -.3905 .8287 .2456 .034 Uiso calc R 1 . . H C29 -.2469(2) .71901(18) .23475(18) .0276(6) Uani d . 1 . . C C30 -.1763(2) .66748(18) .28625(18) .0278(6) Uani d . 1 . . C H30 -.1108 .6190 .2577 .033 Uiso calc R 1 . . H C31 -.2255(3) .69654(19) .13412(18) .0326(6) Uani d . 1 . . C C32 -.2053(4) .7871(3) .0714(2) .0677(11) Uani d . 1 . . C H32A -.2797 .8348 .0931 .102 Uiso calc R 1 . . H H32B -.1915 .7726 .0085 .102 Uiso calc R 1 . . H H32C -.1320 .8107 .0733 .102 Uiso calc R 1 . . H C33 -.3439(3) .6595(3) .1328(2) .0559(9) Uani d . 1 . . C H33A -.3585 .6044 .1744 .084 Uiso calc R 1 . . H H33B -.3303 .6423 .0707 .084 Uiso calc R 1 . . H H33C -.4171 .7085 .1525 .084 Uiso calc R 1 . . H C34 -.1086(3) .6208(3) .0944(2) .0538(9) Uani d . 1 . . C H34A -.0341 .6418 .0972 .081 Uiso calc R 1 . . H H34B -.0968 .6110 .0307 .081 Uiso calc R 1 . . H H34C -.1214 .5620 .1303 .081 Uiso calc R 1 . . H C35 -.2764(3) .85128(18) .53627(19) .0323(6) Uani d . 1 . . C H35A -.1869 .8466 .4997 .049 Uiso calc R 1 . . H H35B -.2870 .8474 .6014 .049 Uiso calc R 1 . . H H35C -.3209 .9112 .5217 .049 Uiso calc R 1 . . H C36 -.4611(2) .90285(17) .41072(19) .0288(6) Uani d . 1 . . C H36A -.5240 .9163 .3798 .035 Uiso calc R 1 . . H H36B -.5057 .8900 .4765 .035 Uiso calc R 1 . . H C37 -.3691(3) 1.02982(18) .30819(18) .0324(6) Uani d . 1 . . C H37A -.4480 1.0571 .2976 .039 Uiso calc R 1 . . H H37B -.3216 .9831 .2614 .039 Uiso calc R 1 . . H C38 -.2909(3) 1.10710(18) .30149(17) .0293(6) Uani d . 1 . . C C39 -.1576(3) 1.09124(18) .25720(18) .0306(6) Uani d . 1 . . C C40 -.0862(3) 1.16464(18) .24799(18) .0294(6) Uani d . 1 . . C C41 -.1504(3) 1.25292(18) .28456(18) .0303(6) Uani d . 1 . . C H41 -.1030 1.3019 .2779 .036 Uiso calc R 1 . . H C42 -.2821(3) 1.27099(17) .33056(18) .0281(6) Uani d . 1 . . C C43 -.3503(3) 1.19586(18) .33747(18) .0287(6) Uani d . 1 . . C H43 -.4386 1.2059 .3673 .034 Uiso calc R 1 . . H C44 -.3535(3) 1.36743(18) .37140(19) .0308(6) Uani d . 1 . . C C45 -.4577(3) 1.4043(2) .3288(3) .0548(9) Uani d . 1 . . C H45A -.5000 1.4662 .3517 .082 Uiso calc R 1 . . H H45B -.5190 1.3610 .3459 .082 Uiso calc R 1 . . H H45C -.4194 1.4088 .2621 .082 Uiso calc R 1 . . H C46 -.4164(3) 1.35488(19) .4771(2) .0391(7) Uani d . 1 . . C H46A -.4653 1.4145 .5021 .059 Uiso calc R 1 . . H H46B -.3515 1.3345 .5045 .059 Uiso calc R 1 . . H H46C -.4721 1.3077 .4909 .059 Uiso calc R 1 . . H C47 -.2645(3) 1.44206(19) .3507(2) .0422(7) Uani d . 1 . . C H47A -.2240 1.4503 .2845 .063 Uiso calc R 1 . . H H47B -.2003 1.4211 .3788 .063 Uiso calc R 1 . . H H47C -.3132 1.5017 .3760 .063 Uiso calc R 1 . . H C48 -.0633(3) .93163(19) .2781(2) .0385(7) Uani d . 1 . . C H48A -.0080 .9529 .3045 .058 Uiso calc R 1 . . H H48B -.0200 .8751 .2441 .058 Uiso calc R 1 . . H H48C -.1397 .9178 .3271 .058 Uiso calc R 1 . . H C49 .0552(3) 1.1506(2) .19595(19) .0348(6) Uani d . 1 . . C H49A .0777 1.1001 .1523 .042 Uiso calc R 1 . . H H49B .0791 1.2088 .1606 .042 Uiso calc R 1 . . H C50 .2560(3) 1.09002(18) .21264(19) .0309(6) Uani d . 1 . . C H50A .3051 1.0980 .2512 .037 Uiso calc R 1 . . H H50B .2877 1.1265 .1546 .037 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 O1 .0323(11) .0358(11) .0310(10) -.0073(8) -.0131(9) -.0067(8) O2 .0291(10) .0269(9) .0250(10) -.0009(7) -.0107(8) -.0051(7) O3 .0310(11) .0297(10) .0252(10) -.0053(7) -.0089(8) -.0052(7) O4 .0374(11) .0246(10) .0286(10) -.0053(7) -.0136(9) -.0020(7) O5 .0542(13) .0266(10) .0313(11) .0050(9) -.0137(10) -.0039(8) O6 .0314(11) .0301(10) .0318(10) -.0043(8) -.0094(9) -.0017(8) C1 .0266(15) .0274(14) .0317(15) -.0050(10) -.0087(12) -.0028(11) C2 .0253(15) .0296(15) .0255(14) -.0071(10) -.0089(11) -.0033(10) C3 .0199(14) .0285(14) .0289(14) -.0053(10) -.0077(11) -.0010(10) C4 .0256(14) .0265(14) .0292(14) -.0041(10) -.0098(12) -.0018(10) C5 .0239(14) .0294(15) .0262(14) -.0019(10) -.0060(11) -.0045(10) C6 .0296(16) .0295(15) .0290(15) -.0040(11) -.0084(12) .0028(11) C7 .0424(18) .0340(16) .0251(15) -.0040(12) -.0113(13) -.0010(11) C8 .066(2) .059(2) .0282(17) -.0170(17) -.0022(16) -.0042(14) C9 .074(3) .056(2) .048(2) .0022(18) -.0363(19) -.0079(16) C10 .068(2) .0436(18) .0318(17) -.0136(15) -.0213(16) -.0058(13) C11 .0408(18) .0361(16) .0283(15) -.0098(12) -.0083(13) -.0049(11) C12 .0274(15) .0294(14) .0281(14) -.0044(11) -.0113(12) -.0010(10) C13 .0261(15) .0283(14) .0259(14) -.0018(10) -.0127(12) .0016(10) C14 .0267(15) .0248(14) .0230(13) -.0016(10) -.0097(11) -.0018(10) C15 .0252(14) .0263(14) .0232(13) -.0022(10) -.0086(11) .0003(10) C16 .0299(15) .0288(14) .0257(14) -.0086(11) -.0102(12) .0001(10) C17 .0284(15) .0270(14) .0266(14) -.0023(10) -.0105(12) .0006(10) C18 .0241(14) .0294(14) .0254(14) -.0017(10) -.0071(11) .0004(10) C19 .0309(16) .0288(15) .0316(15) .0002(11) -.0116(12) -.0065(11) C20 .0351(17) .0345(16) .0381(17) -.0036(12) -.0036(14) -.0095(12) C21 .0433(19) .0505(19) .0409(18) -.0031(14) -.0153(15) -.0168(14) C22 .0443(19) .0286(16) .0480(19) -.0034(12) -.0133(15) -.0062(12) C23 .0373(17) .0391(16) .0243(14) -.0030(12) -.0117(13) -.0037(11) C24 .0297(15) .0268(14) .0294(14) -.0060(11) -.0106(12) -.0009(10) C25 .0233(14) .0261(14) .0231(13) -.0080(10) -.0052(11) -.0003(10) C26 .0255(14) .0277(14) .0207(13) -.0075(10) -.0055(11) -.0028(10) C27 .0249(14) .0234(13) .0285(14) -.0075(10) -.0085(11) -.0017(10) C28 .0292(15) .0275(14) .0325(15) -.0074(11) -.0136(12) .0012(11) C29 .0275(15) .0280(14) .0275(14) -.0079(11) -.0079(12) -.0025(10) C30 .0280(15) .0257(14) .0280(14) -.0054(10) -.0064(12) -.0032(10) C31 .0344(16) .0371(16) .0257(15) -.0034(12) -.0098(12) -.0035(11) C32 .098(3) .061(2) .0349(19) -.010(2) -.015(2) .0069(16) C33 .051(2) .084(3) .0401(19) -.0127(18) -.0182(17) -.0200(17) C34 .053(2) .074(2) .0312(17) .0056(17) -.0151(16) -.0162(16) C35 .0367(17) .0312(15) .0337(16) -.0046(11) -.0159(13) -.0089(11) C36 .0302(15) .0247(14) .0332(15) -.0062(11) -.0115(12) -.0019(11) C37 .0426(17) .0291(15) .0298(15) -.0090(12) -.0168(13) .0015(11) C38 .0393(17) .0267(14) .0236(14) -.0046(11) -.0137(12) .0002(10) C39 .0414(17) .0269(14) .0232(14) -.0005(11) -.0129(13) -.0013(10) C40 .0301(15) .0318(15) .0233(14) -.0003(11) -.0086(12) .0014(10) C41 .0367(17) .0281(15) .0279(15) -.0077(11) -.0133(13) .0036(10) C42 .0330(16) .0268(14) .0268(14) -.0032(11) -.0146(12) .0020(10) C43 .0303(15) .0297(14) .0269(14) -.0040(11) -.0119(12) .0015(10) C44 .0313(16) .0257(14) .0361(16) -.0033(11) -.0134(13) -.0001(11) C45 .062(2) .0365(18) .080(3) .0086(15) -.049(2) -.0063(16) C46 .0383(18) .0294(16) .0406(17) -.0010(12) -.0036(14) -.0056(12) C47 .0431(19) .0282(16) .0490(19) -.0054(12) -.0073(15) -.0054(13) C48 .0440(19) .0273(15) .0427(18) -.0007(12) -.0167(15) .0027(12) C49 .0345(17) .0352(16) .0314(16) -.0026(12) -.0093(13) .0018(11) C50 .0286(15) .0264(14) .0362(16) -.0057(11) -.0082(13) -.0034(11) 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 O1 C2 . 1.392(3) ? O1 C11 . 1.436(3) ? O2 C14 . 1.396(3) ? O2 C23 . 1.438(3) ? O3 C26 . 1.390(3) ? O3 C35 . 1.445(3) ? O4 C37 . 1.432(3) ? O4 C36 . 1.451(3) ? O5 C39 . 1.383(3) ? O5 C48 . 1.445(3) ? O6 C49 . 1.433(3) ? O6 C50 . 1.434(3) ? C1 C6 . 1.385(4) ? C1 C2 . 1.401(3) ? C1 C50 . 1.509(3) ? C2 C3 . 1.392(3) ? C3 C4 . 1.396(3) ? C3 C12 . 1.529(3) ? C4 C5 . 1.394(3) ? C5 C6 . 1.393(4) ? C5 C7 . 1.532(4) ? C7 C10 . 1.524(4) ? C7 C8 . 1.536(4) ? C7 C9 . 1.542(4) ? C12 C13 . 1.512(3) ? C13 C14 . 1.391(4) ? C13 C18 . 1.400(3) ? C14 C15 . 1.400(3) ? C15 C16 . 1.390(3) ? C15 C24 . 1.511(4) ? C16 C17 . 1.397(4) ? C17 C18 . 1.395(3) ? C17 C19 . 1.535(3) ? C19 C20 . 1.524(4) ? C19 C21 . 1.535(4) ? C19 C22 . 1.535(4) ? C24 C25 . 1.522(3) ? C25 C26 . 1.395(3) ? C25 C30 . 1.406(3) ? C26 C27 . 1.405(3) ? C27 C28 . 1.390(3) ? C27 C36 . 1.502(3) ? C28 C29 . 1.395(4) ? C29 C30 . 1.388(4) ? C29 C31 . 1.534(4) ? C31 C34 . 1.528(4) ? C31 C32 . 1.532(4) ? C31 C33 . 1.532(4) ? C37 C38 . 1.506(4) ? C38 C43 . 1.388(3) ? C38 C39 . 1.402(4) ? C39 C40 . 1.399(4) ? C40 C41 . 1.396(4) ? C40 C49 . 1.498(4) ? C41 C42 . 1.391(4) ? C42 C43 . 1.402(4) ? C42 C44 . 1.532(4) ? C44 C46 . 1.528(4) ? C44 C47 . 1.528(4) ? C44 C45 . 1.534(4) ? _cod_database_code 2012150