#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007020.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_2007020 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 269 _journal_page_last 271 _publ_section_title ; 15,17-Di-2-propenylcalix[4]arene-25,26,27,28-tetrol: Self-Complexation and C---H...O Interactions ; loop_ _publ_author_name ' Sybolt Harkema' 'Jan-Dirk van Loon' 'Willem Verboom' 'David N. Reinhoudt' _chemical_formula_sum 'C34 H32 O4' _chemical_formula_weight 504.6 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,1/2-z' '-x,-y,-z' 'x,1/2-y,1/2+z' _cell_length_a 16.206(2) _cell_length_b 8.991(4) _cell_length_c 18.665(2) _cell_angle_alpha 90. _cell_angle_beta 102.91(2) _cell_angle_gamma 90. _cell_volume 2651(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.264 _refine_ls_R_factor_obs .096 _refine_ls_wR_factor_obs .101 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O7 .23270(10) .2300(2) .09630(10) O17 .33970(10) .4492(2) .14830(10) O27 .39540(10) .4175(2) .02650(10) O37 .29730(10) .1859(2) -.02330(10) C1 .1473(2) .2705(3) .0828(2) C2 .0925(2) .2068(3) .0229(2) C3 .0072(2) .2451(4) .0117(2) C4 -.0236(2) .3436(4) .0565(2) C5 .0350(2) .4068(4) .1142(2) C6 .1211(2) .3723(3) .1286(2) C9 -.1162(2) .3802(4) .0431(2) C10 .1818(2) .4496(4) .1906(2) C11 .2969(2) .5842(3) .1442(2) C12 .2208(2) .5894(4) .1662(2) C13 .1807(2) .7262(4) .1644(2) C14 .2144(2) .8521(4) .1401(2) C15 .2903(2) .8430(4) .1174(2) C16 .3334(2) .7095(4) .1194(2) C20 .4164(2) .7027(4) .0947(2) C21 .3918(2) .5394(4) -.0192(2) C22 .4047(2) .6809(4) .0126(2) C23 .4044(2) .8014(4) -.0344(2) C24 .3897(2) .7864(4) -.1094(2) C25 .3756(2) .6442(4) -.1388(2) C26 .3752(2) .5193(4) -.0953(2) C29 .3906(2) .9199(4) -.1579(2) C30 .3552(2) .3661(4) -.1290(2) C31 .2364(2) .2352(3) -.0836(2) C32 .2636(2) .3211(4) -.1358(2) C33 .2019(2) .3685(4) -.1968(2) C34 .1176(2) .3294(4) -.2048(2) C35 .0938(2) .2417(4) -.1521(2) C36 .1519(2) .1940(3) -.0905(2) C40 .1226(2) .1066(3) -.0312(2) C60 -.1643(2) .2964(4) .0888(2) C70 -.1377(3) .2060(5) .1417(2) C80 .4696(3) .9397(4) -.1872(2) C90 .5352(3) .8620(5) -.1756(3) H7 .278(3) .307(5) .124(2) H17 .369(2) .449(4) .105(2) H27 .360(2) .318(5) .001(2) H37 .277(2) .182(5) .018(2) H3 -.0316 .2020 -.0287 H5 .0159 .4769 .1449 H9A -.1408 .3609 -.0071 H9B -.1212 .4831 .0530 H10A .2258 .3822 .2114 H10B .1517 .4773 .2267 H13 .1293 .7330 .1805 H14 .1859 .9448 .1386 H15 .3132 .9297 .1001 H20A .4500 .6239 .1195 H20B .4447 .7947 .1075 H23 .4144 .8981 -.0138 H25 .3662 .6323 -.1906 H29A .3840 1.0066 -.1306 H29B .3440 .9114 -.1989 H30A .3908 .2951 -.0995 H30B .3664 .3670 -.1769 H33 .2180 .4281 -.2335 H34 .0764 .3625 -.2463 H35 .0361 .2137 -.1581 H40A .0774 .0430 -.0537 H40B .1686 .0485 -.0052 H60 -.2239 .3109 .0760 H70A -.1772 .1599 .1654 H70B -.0790 .1857 .1577 H80 .4694 1.0214 -.2195 H90A .5807 .8868 -.1978 H90B .5397 .7785 -.1437 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 O7 .0570(10) .0520(10) .0850(10) .0010(10) .0140(10) .0040(10) O17 .0660(10) .0620(10) .0630(10) .0020(10) .0110(10) .0040(10) O27 .0630(10) .0520(10) .0810(10) .0010(10) .0190(10) .0080(10) O37 .0650(10) .0560(10) .0830(10) .0030(10) .0200(10) .0010(10) C1 .054(2) .043(2) .061(2) -.004(2) .0140(10) .008(2) C2 .060(2) .042(2) .062(2) -.012(2) .0230(10) -.001(2) C3 .062(2) .054(2) .059(2) -.013(2) .0210(10) .004(2) C4 .054(2) .053(2) .057(2) .000(2) .0180(10) .001(2) C5 .070(2) .052(2) .056(2) .001(2) .0210(10) .003(2) C6 .058(2) .050(2) .050(2) -.006(2) .0120(10) -.002(2) C9 .075(2) .061(2) .065(2) -.003(2) .024(2) .003(2) C10 .068(2) .061(2) .052(2) -.007(2) .0190(10) .005(2) C11 .056(2) .051(2) .049(2) .005(2) .0010(10) -.004(2) C12 .053(2) .059(2) .043(2) -.007(2) .0090(10) .003(2) C13 .060(2) .061(2) .056(2) .000(2) .0170(10) -.001(2) C14 .077(2) .047(2) .063(2) -.002(2) .017(2) -.005(2) C15 .072(2) .052(2) .055(2) -.005(2) .015(2) .004(2) C16 .055(2) .053(2) .047(2) -.012(2) .0070(10) -.001(2) C20 .056(2) .055(2) .062(2) -.015(2) .009(2) -.001(2) C21 .044(2) .052(2) .064(2) .001(2) .0180(10) .002(2) C22 .040(2) .052(2) .067(2) -.002(2) .0110(10) -.002(2) C23 .060(2) .051(2) .076(2) -.008(2) .020(2) -.005(2) C24 .067(2) .056(2) .065(2) -.005(2) .021(2) .002(2) C25 .065(2) .068(2) .062(2) -.008(2) .0230(10) -.003(2) C26 .048(2) .055(2) .070(2) -.011(2) .0210(10) -.006(2) C29 .095(3) .082(3) .074(2) -.012(2) .021(2) .007(2) C30 .071(2) .060(2) .079(2) -.011(2) .0390(10) -.015(2) C31 .062(2) .039(2) .071(2) -.004(2) .0260(10) -.014(2) C32 .069(2) .046(2) .063(2) -.003(2) .0300(10) -.017(2) C33 .092(2) .060(2) .059(2) -.009(2) .030(2) -.012(2) C34 .075(2) .080(2) .062(2) -.002(2) .020(2) -.019(2) C35 .063(2) .066(2) .072(2) -.003(2) .024(2) -.019(2) C36 .067(2) .036(2) .070(2) -.003(2) .024(2) -.015(2) C40 .062(2) .049(2) .081(2) -.011(2) .025(2) -.013(2) C60 .062(2) .084(3) .087(2) .009(2) .034(2) -.003(2) C70 .113(3) .093(3) .099(2) -.003(3) .056(2) .018(2) C80 .123(3) .073(3) .081(2) -.025(3) .016(2) .005(2) C90 .074(3) .105(3) .179(4) .003(3) .028(3) .020(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O7 C1 1.400(4) yes O7 H7 1.05(4) yes O17 C11 1.392(4) yes O17 H17 1.03(4) yes O27 C21 1.382(4) yes O27 H27 1.11(5) yes O37 C31 1.392(3) yes O37 H37 .91(5) yes C1 C2 1.386(4) yes C1 C6 1.383(4) yes C2 C3 1.394(4) yes C2 C40 1.512(5) yes C3 C4 1.386(5) yes C3 H3 .951 no C4 C5 1.388(4) yes C4 C9 1.501(4) yes C5 C6 1.395(4) yes C5 H5 .950 no C6 C10 1.511(4) yes C9 C60 1.483(6) yes C9 H9A .951 no C9 H9B .950 no C10 C12 1.521(5) yes C10 H10A .950 no C10 H10B .951 no C11 C12 1.387(5) yes C11 C16 1.399(4) yes C12 C13 1.389(5) yes C13 C14 1.378(5) yes C13 H13 .950 no C14 C15 1.390(5) yes C14 H14 .951 no C15 C16 1.386(5) yes C15 H15 .951 no C16 C20 1.517(4) yes C20 C22 1.514(4) yes C20 H20A .951 no C20 H20B .950 no C21 C22 1.400(4) yes C21 C26 1.397(4) yes C22 C23 1.392(5) yes C23 C24 1.374(4) yes C23 H23 .951 no C24 C25 1.390(5) yes C24 C29 1.506(5) yes C25 C26 1.387(5) yes C25 H25 .950 no C26 C30 1.520(4) yes C29 C80 1.511(6) yes C29 H29A .951 no C29 H29B .950 no C30 C32 1.517(4) yes C30 H30A .951 no C30 H30B .950 no C31 C32 1.389(4) yes C31 C36 1.397(4) yes C32 C33 1.404(4) yes C33 C34 1.386(5) yes C33 H33 .951 no C34 C35 1.382(5) yes C34 H34 .950 no C35 C36 1.381(4) yes C35 H35 .950 no C36 C40 1.518(5) yes C40 H40A .950 no C40 H40B .950 no C60 C70 1.277(5) yes C60 H60 .950 no C70 H70A .951 no C70 H70B .950 no C80 C90 1.249(6) yes C80 H80 .950 no C90 H90A .951 no C90 H90B .950 no