#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012152.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_2012152 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Masci, Bernardo' 'Saccheo, Stefano' 'Fonsi, Massimiliano' 'Varrone, Maurizio' 'Finelli, Marco' 'Nierlich, Martine' "Thu\'ery, Pierre" _chemical_formula_moiety 'C44 H56 O8' _chemical_formula_sum 'C44 H56 O8' _chemical_formula_weight 712.89 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.2320(15) _cell_length_b 9.0186(3) _cell_length_c 19.6065(12) _cell_angle_alpha 90.00 _cell_angle_beta 108.819(2) _cell_angle_gamma 90.00 _cell_volume 3888.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.218 _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 .43294(8) .04567(17) .28686(9) .0255(4) Uani d . 1 . . O O2 .29018(8) .17842(18) .11931(10) .0262(4) Uani d . 1 . . O O3 .17952(8) .02473(18) .23447(9) .0285(4) Uani d . 1 . . O O4 .04145(8) -.17132(17) .14758(9) .0260(4) Uani d . 1 . . O O5 .07096(8) -.53076(18) .20765(9) .0259(4) Uani d . 1 . . O O6 .22175(8) -.58706(17) .36035(10) .0279(4) Uani d . 1 . . O O7 .31230(8) -.57545(18) .27421(9) .0281(4) Uani d . 1 . . O O8 .45064(8) -.33465(17) .34068(9) .0255(4) Uani d . 1 . . O C1 .43874(11) -.1892(3) .23045(14) .0230(6) Uani d . 1 . . C C2 .41519(11) -.0452(3) .22629(14) .0223(6) Uani d . 1 . . C C3 .37796(11) .0124(3) .16137(14) .0232(6) Uani d . 1 . . C C4 .36291(12) -.0768(3) .10007(14) .0242(6) Uani d . 1 . . C H4 .3374 -.0389 .0568 .029 Uiso calc R 1 . . H C5 .38483(11) -.2207(3) .10152(14) .0236(6) Uani d . 1 . . C C6 .42365(11) -.2730(3) .16792(14) .0247(6) Uani d . 1 . . C H6 .4399 -.3678 .1700 .030 Uiso calc R 1 . . H C7 .36610(12) -.3250(3) .03596(14) .0292(6) Uani d . 1 . . C C8 .42193(14) -.4000(3) .02556(16) .0382(7) Uani d . 1 . . C H8A .4089 -.4724 -.0122 .057 Uiso calc R 1 . . H H8B .4451 -.4480 .0696 .057 Uiso calc R 1 . . H H8C .4467 -.3268 .0128 .057 Uiso calc R 1 . . H C9 .33129(15) -.2431(3) -.03371(15) .0419(8) Uani d . 1 . . C H9A .3563 -.1652 -.0423 .063 Uiso calc R 1 . . H H9B .2947 -.2013 -.0291 .063 Uiso calc R 1 . . H H9C .3211 -.3114 -.0734 .063 Uiso calc R 1 . . H C10 .32417(13) -.4439(3) .05038(16) .0356(7) Uani d . 1 . . C H10A .3082 -.5047 .0083 .053 Uiso calc R 1 . . H H10B .2912 -.3968 .0616 .053 Uiso calc R 1 . . H H10C .3468 -.5044 .0903 .053 Uiso calc R 1 . . H C11 .40012(13) .0200(3) .33636(15) .0310(7) Uani d . 1 . . C H11A .3579 .0430 .3134 .047 Uiso calc R 1 . . H H11B .4163 .0819 .3780 .047 Uiso calc R 1 . . H H11C .4041 -.0822 .3508 .047 Uiso calc R 1 . . H C12 .35423(11) .1704(3) .15494(14) .0246(6) Uani d . 1 . . C H12A .3637 .2128 .2028 .030 Uiso calc R 1 . . H H12B .3749 .2290 .1284 .030 Uiso calc R 1 . . H C13 .25837(12) .1238(3) .16511(14) .0275(6) Uani d . 1 . . C H13A .2658 .1883 .2066 .033 Uiso calc R 1 . . H H13B .2733 .0257 .1822 .033 Uiso calc R 1 . . H C14 .19116(12) .1163(3) .12568(14) .0232(6) Uani d . 1 . . C C15 .15297(12) .0612(3) .16231(14) .0235(6) Uani d . 1 . . C C16 .09013(12) .0504(3) .12908(14) .0248(6) Uani d . 1 . . C C17 .06619(13) .1004(3) .05842(15) .0294(6) Uani d . 1 . . C H17 .0244 .0967 .0356 .035 Uiso calc R 1 . . H C18 .10290(12) .1556(3) .02116(15) .0298(6) Uani d . 1 . . C H18A .0858 .1881 -.0261 .036 Uiso calc R 1 . . H C19 .16552(12) .1621(3) .05455(14) .0277(6) Uani d . 1 . . C H19 .1903 .1973 .0292 .033 Uiso calc R 1 . . H C20 .19399(13) -.1301(3) .24721(16) .0338(7) Uani d . 1 . . C H20A .1574 -.1876 .2304 .051 Uiso calc R 1 . . H H20B .2130 -.1465 .2979 .051 Uiso calc R 1 . . H H20C .2213 -.1593 .2219 .051 Uiso calc R 1 . . H C21 .05009(12) -.0164(3) .16761(15) .0292(6) Uani d . 1 . . C H21A .0691 -.0070 .2193 .035 Uiso calc R 1 . . H H21B .0112 .0343 .1539 .035 Uiso calc R 1 . . H C22 .00956(11) -.2499(3) .18859(14) .0258(6) Uani d . 1 . . C H22A -.0111 -.3348 .1610 .031 Uiso calc R 1 . . H H22B -.0210 -.1852 .1965 .031 Uiso calc R 1 . . H C23 .05182(11) -.3025(3) .26055(14) .0238(6) Uani d . 1 . . C C24 .08344(11) -.4364(3) .26692(14) .0230(6) Uani d . 1 . . C C25 .12378(11) -.4819(3) .33309(14) .0232(6) Uani d . 1 . . C C26 .13298(11) -.3899(3) .39277(15) .0248(6) Uani d . 1 . . C H26 .1603 -.4196 .4368 .030 Uiso calc R 1 . . H C27 .10292(11) -.2555(3) .38901(14) .0232(6) Uani d . 1 . . C C28 .06159(11) -.2152(3) .32194(14) .0252(6) Uani d . 1 . . C H28 .0400 -.1272 .3183 .030 Uiso calc R 1 . . H C29 .11606(12) -.1486(3) .45335(15) .0271(6) Uani d . 1 . . C C30 .15609(12) -.2203(3) .52375(14) .0319(7) Uani d . 1 . . C H30A .1356 -.3052 .5345 .048 Uiso calc R 1 . . H H30B .1637 -.1498 .5623 .048 Uiso calc R 1 . . H H30C .1940 -.2506 .5184 .048 Uiso calc R 1 . . H C31 .15024(13) -.0146(3) .43609(16) .0340(7) Uani d . 1 . . C H31A .1605 .0534 .4759 .051 Uiso calc R 1 . . H H31B .1247 .0344 .3936 .051 Uiso calc R 1 . . H H31C .1867 -.0482 .4280 .051 Uiso calc R 1 . . H C32 .05693(12) -.0953(3) .46476(15) .0327(7) Uani d . 1 . . C H32A .0390 -.1756 .4830 .049 Uiso calc R 1 . . H H32B .0290 -.0621 .4197 .049 Uiso calc R 1 . . H H32C .0659 -.0150 .4987 .049 Uiso calc R 1 . . H C33 .11251(13) -.5170(3) .16785(16) .0351(7) Uani d . 1 . . C H33A .1088 -.4201 .1467 .053 Uiso calc R 1 . . H H33B .1033 -.5907 .1305 .053 Uiso calc R 1 . . H H33C .1533 -.5311 .1996 .053 Uiso calc R 1 . . H C34 .15881(11) -.6248(3) .34180(15) .0266(6) Uani d . 1 . . C H34A .1519 -.6847 .3795 .032 Uiso calc R 1 . . H H34B .1459 -.6810 .2972 .032 Uiso calc R 1 . . H C35 .25910(11) -.7165(3) .36956(15) .0265(6) Uani d . 1 . . C H35A .2488 -.7714 .3247 .032 Uiso calc R 1 . . H H35B .2522 -.7803 .4060 .032 Uiso calc R 1 . . H C36 .32464(11) -.6709(2) .39219(14) .0228(6) Uani d . 1 . . C C37 .34932(12) -.6009(2) .34482(13) .0219(6) Uani d . 1 . . C C38 .41099(12) -.5640(2) .36478(14) .0228(6) Uani d . 1 . . C C39 .44777(12) -.6014(3) .43424(15) .0274(6) Uani d . 1 . . C H39 .4892 -.5809 .4481 .033 Uiso calc R 1 . . H C40 .42437(12) -.6679(3) .48289(15) .0293(6) Uani d . 1 . . C H40A .4495 -.6900 .5293 .035 Uiso calc R 1 . . H C41 .36292(12) -.7015(3) .46167(15) .0273(6) Uani d . 1 . . C H41 .3469 -.7454 .4945 .033 Uiso calc R 1 . . H C42 .29034(13) -.4251(3) .26117(16) .0329(7) Uani d . 1 . . C H42A .2641 -.4046 .2891 .049 Uiso calc R 1 . . H H42B .2681 -.4128 .2109 .049 Uiso calc R 1 . . H H42C .3242 -.3579 .2748 .049 Uiso calc R 1 . . H C43 .43839(12) -.4856(3) .31529(15) .0269(6) Uani d . 1 . . C H43A .4758 -.5342 .3158 .032 Uiso calc R 1 . . H H43B .4104 -.4869 .2664 .032 Uiso calc R 1 . . H C44 .48138(11) -.2503(3) .30041(14) .0245(6) Uani d . 1 . . C H44A .5113 -.3132 .2899 .029 Uiso calc R 1 . . H H44B .5029 -.1686 .3299 .029 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 .0326(11) .0233(9) .0205(10) -.0032(8) .0083(8) -.0040(7) O2 .0249(10) .0252(9) .0263(10) .0002(8) .0053(8) .0036(8) O3 .0316(11) .0265(9) .0243(11) .0016(8) .0047(9) .0011(8) O4 .0281(10) .0213(9) .0281(11) -.0005(8) .0084(8) .0006(8) O5 .0252(10) .0261(9) .0259(11) -.0040(7) .0077(8) -.0056(8) O6 .0224(10) .0187(9) .0408(12) .0014(7) .0078(9) .0000(8) O7 .0320(11) .0237(9) .0236(11) .0016(8) .0021(9) .0015(7) O8 .0334(10) .0192(8) .0236(10) -.0002(8) .0086(8) .0005(7) C1 .0210(13) .0213(12) .0260(15) -.0004(10) .0065(11) .0018(11) C2 .0242(14) .0220(12) .0219(14) -.0041(10) .0091(12) -.0026(10) C3 .0244(14) .0202(12) .0252(15) -.0003(11) .0083(12) -.0004(11) C4 .0258(14) .0238(13) .0213(15) -.0004(11) .0052(12) .0019(11) C5 .0260(14) .0220(12) .0228(15) -.0016(11) .0078(12) -.0001(11) C6 .0275(15) .0197(12) .0280(16) .0012(11) .0104(12) .0024(11) C7 .0369(16) .0247(13) .0235(16) .0028(12) .0064(13) -.0035(11) C8 .0429(18) .0375(16) .0339(18) -.0017(14) .0118(15) -.0104(13) C9 .061(2) .0303(15) .0263(17) .0015(14) .0023(15) -.0026(12) C10 .0374(17) .0263(14) .0383(18) .0004(12) .0058(14) -.0057(12) C11 .0405(17) .0289(14) .0258(16) .0014(12) .0137(13) -.0029(12) C12 .0196(13) .0245(13) .0280(15) .0005(11) .0053(12) -.0010(11) C13 .0281(15) .0289(14) .0242(15) -.0011(11) .0067(12) -.0009(11) C14 .0273(14) .0173(12) .0225(14) .0018(10) .0043(12) -.0029(10) C15 .0284(15) .0194(12) .0212(14) .0020(10) .0058(12) .0000(10) C16 .0295(15) .0175(12) .0267(15) .0005(11) .0083(12) -.0030(11) C17 .0257(15) .0258(13) .0302(16) .0013(11) -.0001(13) -.0023(11) C18 .0331(16) .0238(13) .0284(16) .0016(12) .0041(13) .0021(11) C19 .0318(16) .0239(13) .0264(15) -.0005(11) .0079(13) .0029(11) C20 .0367(17) .0286(14) .0339(17) .0027(12) .0083(14) .0089(12) C21 .0309(15) .0232(13) .0328(17) -.0008(11) .0092(13) -.0037(11) C22 .0232(14) .0240(13) .0268(16) -.0019(11) .0035(12) .0005(11) C23 .0196(13) .0255(13) .0264(15) -.0012(10) .0073(12) .0019(11) C24 .0224(14) .0229(13) .0239(15) -.0044(10) .0079(12) -.0020(11) C25 .0217(13) .0204(12) .0279(15) -.0024(10) .0088(12) -.0008(11) C26 .0216(14) .0247(13) .0253(15) -.0025(11) .0035(11) .0020(11) C27 .0211(13) .0229(13) .0262(15) -.0016(10) .0085(12) .0012(11) C28 .0243(14) .0201(12) .0306(16) -.0004(11) .0081(12) -.0006(11) C29 .0290(15) .0226(13) .0284(16) -.0006(11) .0076(12) -.0009(11) C30 .0344(16) .0313(14) .0269(16) .0011(12) .0059(13) -.0019(12) C31 .0396(17) .0273(14) .0348(17) -.0087(12) .0115(14) -.0044(12) C32 .0336(16) .0307(14) .0317(17) .0037(12) .0078(13) -.0062(12) C33 .0422(18) .0326(15) .0351(17) -.0051(13) .0189(15) -.0074(13) C34 .0252(15) .0242(13) .0299(16) .0008(11) .0084(12) -.0012(11) C35 .0259(14) .0194(12) .0336(16) .0013(10) .0089(12) -.0008(11) C36 .0248(14) .0147(11) .0279(15) .0015(10) .0072(12) -.0012(10) C37 .0268(14) .0186(12) .0195(14) .0034(10) .0063(12) -.0011(10) C38 .0267(15) .0170(12) .0242(15) -.0002(10) .0075(12) -.0028(10) C39 .0210(14) .0244(13) .0320(16) .0003(11) .0020(12) -.0005(11) C40 .0301(15) .0261(13) .0261(16) .0007(12) .0013(12) .0027(11) C41 .0318(15) .0224(13) .0285(16) -.0011(11) .0107(13) .0001(11) C42 .0343(16) .0262(14) .0331(17) .0052(12) .0038(13) .0083(12) C43 .0321(15) .0194(12) .0309(16) -.0017(11) .0126(13) -.0037(11) C44 .0241(14) .0217(13) .0264(15) -.0013(11) .0066(12) .0014(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 . 1.433(3) ? O2 C13 . 1.422(3) ? O2 C12 . 1.427(3) ? O3 C15 . 1.388(3) ? O3 C20 . 1.439(3) ? O4 C22 . 1.443(3) ? O4 C21 . 1.447(3) ? O5 C24 . 1.394(3) ? O5 C33 . 1.429(3) ? O6 C34 . 1.429(3) ? O6 C35 . 1.431(3) ? O7 C37 . 1.393(3) ? O7 C42 . 1.442(3) ? O8 C44 . 1.441(3) ? O8 C43 . 1.446(3) ? C1 C6 . 1.386(4) ? C1 C2 . 1.401(3) ? C1 C44 . 1.513(3) ? C2 C3 . 1.388(3) ? C3 C4 . 1.394(3) ? C3 C12 . 1.518(3) ? C4 C5 . 1.390(3) ? C5 C6 . 1.405(3) ? C5 C7 . 1.538(3) ? C7 C8 . 1.534(4) ? C7 C9 . 1.534(4) ? C7 C10 . 1.535(4) ? C13 C14 . 1.504(4) ? C14 C19 . 1.391(3) ? C14 C15 . 1.401(4) ? C15 C16 . 1.397(4) ? C16 C17 . 1.391(4) ? C16 C21 . 1.501(4) ? C17 C18 . 1.382(4) ? C18 C19 . 1.391(4) ? C22 C23 . 1.512(3) ? C23 C28 . 1.394(4) ? C23 C24 . 1.397(3) ? C24 C25 . 1.395(3) ? C25 C26 . 1.394(4) ? C25 C34 . 1.504(3) ? C26 C27 . 1.389(3) ? C27 C28 . 1.403(3) ? C27 C29 . 1.538(3) ? C29 C30 . 1.536(4) ? C29 C32 . 1.538(4) ? C29 C31 . 1.542(3) ? C35 C36 . 1.500(3) ? C36 C37 . 1.390(4) ? C36 C41 . 1.393(4) ? C37 C38 . 1.398(4) ? C38 C39 . 1.396(4) ? C38 C43 . 1.498(4) ? C39 C40 . 1.379(4) ? C40 C41 . 1.385(4) ? _cod_database_code 2012152