#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012100.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_2012100 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 833 _journal_page_last 834 _publ_section_title ; p-Methyltetrahomodioxacalix[4]arene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Thu\'ery, Pierre" 'Nierlich, Martine' 'Vicens, Jacques' 'Masci, Bernardo' _chemical_formula_sum 'C34 H36 O6' _chemical_formula_weight 540.63 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.4311(14) _cell_length_b 8.4379(5) _cell_length_c 26.5719(18) _cell_angle_alpha 90.00 _cell_angle_beta 100.115(4) _cell_angle_gamma 90.00 _cell_volume 2743.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.309 _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 -.0900(2) .2546(3) .14626(11) .0275(7) Uani d . 1 . . O H1 -.0966 .3599 .1448 .033 Uiso d R 1 . . H O2 .0522(2) .0106(3) .18730(11) .0257(7) Uani d . 1 . . O O3 .0590(2) .2863(3) .23849(11) .0248(7) Uani d . 1 . . O H3 .0338 .2144 .2071 .030 Uiso d R 1 . . H O4 -.0192(2) .5967(3) .24272(11) .0281(7) Uani d . 1 . . O H4 .0055 .5018 .2298 .034 Uiso d R 1 . . H O5 -.2582(2) .5876(3) .22940(11) .0272(7) Uani d . 1 . . O O6 -.1673(2) .5599(3) .14428(12) .0288(7) Uani d . 1 . . O H6 -.1577 .5950 .1769 .035 Uiso d R 1 . . H C1 -.1523(3) .2319(5) .05425(16) .0252(9) Uani d . 1 . . C C2 -.1049(3) .1681(5) .10160(17) .0263(10) Uani d . 1 . . C C3 -.0764(3) .0063(5) .10672(17) .0257(10) Uani d . 1 . . C C4 -.0911(3) -.0868(5) .06300(17) .0312(11) Uani d . 1 . . C H4B -.0716 -.1932 .0660 .037 Uiso calc R 1 . . H C5 -.1338(3) -.0268(5) .01502(17) .0277(10) Uani d . 1 . . C C6 -.1646(3) .1317(5) .01158(17) .0292(10) Uani d . 1 . . C H6B -.1945 .1728 -.0203 .035 Uiso calc R 1 . . H C7 -.1478(4) -.1313(5) -.03199(18) .0386(12) Uani d . 1 . . C H7A -.1222 -.2363 -.0224 .058 Uiso calc R 1 . . H H7B -.1064 -.0885 -.0561 .058 Uiso calc R 1 . . H H7C -.2237 -.1356 -.0473 .058 Uiso calc R 1 . . H C8 -.0422(4) -.0657(5) .15819(17) .0296(10) Uani d . 1 . . C H8A -.1023 -.0589 .1770 .035 Uiso calc R 1 . . H H8B -.0260 -.1770 .1542 .035 Uiso calc R 1 . . H C9 .0782(3) -.0577(5) .23744(16) .0259(10) Uani d . 1 . . C H9A .1131 -.1597 .2353 .031 Uiso calc R 1 . . H H9B .0112 -.0752 .2507 .031 Uiso calc R 1 . . H C10 .1523(3) .0472(5) .27325(17) .0268(10) Uani d . 1 . . C C11 .1362(3) .2102(5) .27419(16) .0256(10) Uani d . 1 . . C C12 .1956(3) .3050(5) .31310(17) .0262(10) Uani d . 1 . . C C13 .2738(3) .2327(5) .34948(17) .0296(10) Uani d . 1 . . C H13A .3132 .2942 .3754 .036 Uiso calc R 1 . . H C14 .2954(3) .0703(5) .34838(17) .0283(10) Uani d . 1 . . C C15 .2327(3) -.0199(5) .31035(17) .0279(10) Uani d . 1 . . C H15A .2447 -.1286 .3096 .033 Uiso calc R 1 . . H C16 .3838(4) -.0041(6) .38782(18) .0379(12) Uani d . 1 . . C H16A .3871 -.1158 .3815 .057 Uiso calc R 1 . . H H16B .3672 .0129 .4214 .057 Uiso calc R 1 . . H H16C .4529 .0435 .3857 .057 Uiso calc R 1 . . H C17 .1682(3) .4788(5) .31557(17) .0277(10) Uani d . 1 . . C H17A .1719 .5278 .2829 .033 Uiso calc R 1 . . H H17B .2221 .5298 .3413 .033 Uiso calc R 1 . . H C18 .0557(3) .5053(5) .32832(17) .0270(10) Uani d . 1 . . C C19 -.0297(4) .5698(5) .29315(16) .0263(10) Uani d . 1 . . C C20 -.1301(3) .6102(5) .30712(17) .0265(10) Uani d . 1 . . C C21 -.1457(3) .5698(5) .35592(16) .0269(10) Uani d . 1 . . C H21A -.2113 .5974 .3659 .032 Uiso calc R 1 . . H C22 -.0676(3) .4900(5) .39054(16) .0270(10) Uani d . 1 . . C C23 .0335(3) .4631(5) .37624(16) .0266(10) Uani d . 1 . . C H23A .0884 .4150 .3996 .032 Uiso calc R 1 . . H C24 -.0932(4) .4303(6) .44063(17) .0359(11) Uani d . 1 . . C H24A -.1663 .4605 .4436 .054 Uiso calc R 1 . . H H24B -.0426 .4756 .4684 .054 Uiso calc R 1 . . H H24C -.0870 .3170 .4418 .054 Uiso calc R 1 . . H C25 -.2168(3) .6936(5) .27060(17) .0283(10) Uani d . 1 . . C H25A -.2755 .7261 .2880 .034 Uiso calc R 1 . . H H25B -.1866 .7876 .2573 .034 Uiso calc R 1 . . H C26 -.3427(3) .6604(5) .19319(17) .0302(10) Uani d . 1 . . C H26A -.3209 .7666 .1852 .036 Uiso calc R 1 . . H H26B -.4093 .6676 .2073 .036 Uiso calc R 1 . . H C27 -.3616(3) .5605(5) .14559(16) .0264(10) Uani d . 1 . . C C28 -.2736(3) .5197(5) .12179(17) .0278(10) Uani d . 1 . . C C29 -.2876(3) .4385(5) .07560(16) .0264(10) Uani d . 1 . . C C30 -.3926(3) .3908(5) .05462(16) .0264(10) Uani d . 1 . . C H30A -.4032 .3357 .0238 .032 Uiso calc R 1 . . H C31 -.4834(3) .4217(5) .07762(17) .0283(10) Uani d . 1 . . C C32 -.4659(4) .5090(5) .12311(17) .0308(10) Uani d . 1 . . C H32A -.5251 .5334 .1388 .037 Uiso calc R 1 . . H C33 -.5957(3) .3601(5) .05614(18) .0337(11) Uani d . 1 . . C H33A -.5934 .3034 .0250 .050 Uiso calc R 1 . . H H33B -.6457 .4473 .0492 .050 Uiso calc R 1 . . H H33C -.6196 .2901 .0805 .050 Uiso calc R 1 . . H C34 -.1916(3) .4026(5) .04872(17) .0287(10) Uani d . 1 . . C H34A -.2129 .4267 .0126 .034 Uiso calc R 1 . . H H34B -.1313 .4719 .0624 .034 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 .0321(17) .0211(15) .0294(18) .0000(12) .0060(14) -.0028(12) O2 .0263(16) .0241(15) .0265(17) -.0009(12) .0039(13) .0003(12) O3 .0259(16) .0229(15) .0247(17) .0006(12) .0023(13) -.0008(12) O4 .0320(17) .0261(15) .0271(17) .0012(13) .0080(14) -.0005(12) O5 .0287(16) .0230(15) .0287(17) .0027(12) .0019(13) -.0016(12) O6 .0249(16) .0276(15) .0338(18) -.0024(12) .0046(13) -.0042(13) C1 .025(2) .026(2) .025(2) -.0023(18) .0057(19) .0016(18) C2 .023(2) .030(2) .028(3) -.0022(18) .0096(19) -.0052(19) C3 .021(2) .023(2) .034(3) -.0021(18) .0052(19) .0006(19) C4 .024(2) .030(2) .039(3) -.0039(19) .005(2) -.008(2) C5 .023(2) .029(2) .032(3) -.0034(18) .009(2) -.0074(19) C6 .021(2) .038(3) .028(3) -.0039(19) .0045(19) -.001(2) C7 .036(3) .040(3) .040(3) -.007(2) .007(2) -.013(2) C8 .029(2) .024(2) .035(3) -.0025(19) .004(2) -.0018(19) C9 .030(2) .024(2) .025(2) .0004(18) .0070(19) -.0008(18) C10 .028(2) .025(2) .031(3) .0019(18) .013(2) .0017(18) C11 .023(2) .028(2) .026(2) .0043(18) .0063(19) .0027(18) C12 .022(2) .027(2) .031(3) -.0010(18) .010(2) -.0004(18) C13 .025(2) .033(2) .030(3) -.0036(19) .005(2) -.001(2) C14 .020(2) .036(2) .031(3) .0049(18) .0087(19) .006(2) C15 .027(2) .027(2) .032(3) .0048(19) .011(2) .0056(19) C16 .036(3) .041(3) .035(3) .006(2) .001(2) .006(2) C17 .025(2) .025(2) .033(3) -.0025(18) .007(2) -.0016(18) C18 .028(2) .020(2) .033(3) -.0011(18) .007(2) -.0013(18) C19 .032(2) .023(2) .026(2) -.0012(18) .010(2) -.0035(18) C20 .025(2) .019(2) .034(3) -.0039(17) .003(2) -.0026(18) C21 .023(2) .028(2) .031(3) .0007(18) .0057(19) -.0059(19) C22 .031(2) .029(2) .022(2) -.0054(19) .008(2) -.0091(18) C23 .026(2) .027(2) .027(2) -.0014(18) .0045(19) -.0032(18) C24 .033(3) .046(3) .028(3) .000(2) .005(2) -.003(2) C25 .029(2) .024(2) .032(3) .0040(18) .005(2) -.0038(19) C26 .026(2) .026(2) .038(3) .0097(18) .006(2) .0013(19) C27 .025(2) .026(2) .028(2) .0041(18) .0046(19) .0044(18) C28 .025(2) .027(2) .031(3) .0023(18) .0053(19) .0052(19) C29 .026(2) .027(2) .026(2) .0034(18) .0037(19) .0062(18) C30 .032(2) .023(2) .024(2) .0019(18) .006(2) -.0006(18) C31 .026(2) .027(2) .030(3) .0011(18) .003(2) .0061(19) C32 .028(2) .032(2) .035(3) .0063(19) .014(2) .008(2) C33 .023(2) .038(3) .039(3) -.001(2) .004(2) .002(2) C34 .026(2) .034(2) .026(2) -.0022(19) .0018(19) -.0005(19) 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 . 1.378(5) ? O2 C9 . 1.435(5) ? O2 C8 . 1.439(5) ? O3 C11 . 1.383(5) ? O4 C19 . 1.388(5) ? O5 C26 . 1.432(5) ? O5 C25 . 1.437(5) ? O6 C28 . 1.393(5) ? C1 C2 . 1.400(6) ? C1 C6 . 1.401(6) ? C1 C34 . 1.520(6) ? C2 C3 . 1.411(6) ? C3 C4 . 1.388(6) ? C3 C8 . 1.489(6) ? C4 C5 . 1.388(6) ? C5 C6 . 1.389(6) ? C5 C7 . 1.514(6) ? C9 C10 . 1.493(6) ? C10 C11 . 1.391(6) ? C10 C15 . 1.395(6) ? C11 C12 . 1.409(6) ? C12 C13 . 1.386(6) ? C12 C17 . 1.510(6) ? C13 C14 . 1.398(6) ? C14 C15 . 1.390(6) ? C14 C16 . 1.515(6) ? C17 C18 . 1.513(6) ? C18 C23 . 1.396(6) ? C18 C19 . 1.395(6) ? C19 C20 . 1.405(6) ? C20 C21 . 1.387(6) ? C20 C25 . 1.493(6) ? C21 C22 . 1.389(6) ? C22 C23 . 1.394(6) ? C22 C24 . 1.508(6) ? C26 C27 . 1.503(6) ? C27 C32 . 1.398(6) ? C27 C28 . 1.400(6) ? C28 C29 . 1.390(6) ? C29 C30 . 1.387(6) ? C29 C34 . 1.524(6) ? C30 C31 . 1.399(6) ? C31 C32 . 1.400(6) ? C31 C33 . 1.505(6) ? _cod_database_code 2012100