#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011906.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_2011906 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 446 _journal_page_last 451 _publ_section_title ; Packing considerations of bis-dimedone derivatives ; loop_ _publ_author_name 'Bolte, Michael' 'Degen, Alexander' 'R\"uhl, Stephan' _chemical_formula_moiety 'C23 H27 F O4' _chemical_formula_sum 'C23 H27 F O4' _chemical_formula_weight 386.45 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_space_group_name_Hall 'I 41b -2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-y, x+1/2, z+1/4' 'y+1/2, -x, z+3/4' 'x, -y, z+1/2' '-x+1/2, y+1/2, z' '-y, -x+1/2, z+3/4' 'y+1/2, x, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1, z+1' '-y+1/2, x+1, z+3/4' 'y+1, -x+1/2, z+5/4' 'x+1/2, -y+1/2, z+1' '-x+1, y+1, z+1/2' '-y+1/2, -x+1, z+5/4' 'y+1, x+1/2, z+3/4' _cell_length_a 21.186(4) _cell_length_b 21.186(4) _cell_length_c 36.6330(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 16443(4) _cell_formula_units_Z 32 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.249 _diffrn_ambient_temperature 173(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 C1 .64131(12) .07353(12) -.03253(7) .0264(6) Uani d . 1 . . C H1 .6756 .0574 -.0488 .032 Uiso calc R 1 . . H C11 .62550(12) .01750(11) -.00758(7) .0251(6) Uani d . 1 . . C C12 .59432(12) .02247(12) .02539(7) .0261(6) Uani d . 1 . . C O12 .57074(9) .07608(9) .03784(6) .0317(4) Uani d . 1 . . O H12 .565(2) .103(2) .0173(12) .082(14) Uiso d . 1 . . H C13 .58287(13) -.03217(13) .05028(8) .0299(6) Uani d . 1 . . C H13A .5389 -.0468 .0469 .036 Uiso calc R 1 . . H H13B .5871 -.0175 .0758 .036 Uiso calc R 1 . . H C14 .62741(13) -.08851(12) .04445(7) .0288(6) Uani d . 1 . . C C17 .69266(13) -.07345(14) .06026(8) .0369(7) Uani d . 1 . . C H17A .6887 -.0642 .0864 .055 Uiso calc R 1 . . H H17B .7104 -.0367 .0477 .055 Uiso calc R 1 . . H H17C .7206 -.1098 .0568 .055 Uiso calc R 1 . . H C18 .60012(15) -.14703(13) .06350(9) .0381(7) Uani d . 1 . . C H18A .5966 -.1389 .0898 .057 Uiso calc R 1 . . H H18B .6281 -.1832 .0594 .057 Uiso calc R 1 . . H H18C .5582 -.1563 .0535 .057 Uiso calc R 1 . . H C15 .63152(14) -.10161(12) .00348(8) .0317(6) Uani d . 1 . . C H15A .6665 -.1317 -.0008 .038 Uiso calc R 1 . . H H15B .5920 -.1226 -.0043 .038 Uiso calc R 1 . . H C16 .64185(13) -.04440(12) -.02046(8) .0286(6) Uani d . 1 . . C O16 .66217(10) -.05419(9) -.05248(6) .0364(5) Uani d . 1 . . O C21 .58762(12) .09124(12) -.05861(7) .0256(6) Uani d . 1 . . C C22 .58420(14) .06575(12) -.09319(8) .0314(6) Uani d . 1 . . C O22 .62224(11) .02072(10) -.10510(6) .0422(6) Uani d . 1 . . O H22 .6409(19) .001(2) -.0880(11) .075(13) Uiso d . 1 . . H C23 .53579(15) .08581(13) -.12089(8) .0352(7) Uani d . 1 . . C H23B .5009 .0547 -.1209 .042 Uiso calc R 1 . . H H23A .5554 .0852 -.1454 .042 Uiso calc R 1 . . H C24 .50823(14) .15159(12) -.11402(8) .0297(6) Uani d . 1 . . C C27 .55671(16) .20317(14) -.12266(8) .0396(7) Uani d . 1 . . C H27A .5940 .1976 -.1071 .059 Uiso calc R 1 . . H H27B .5380 .2447 -.1180 .059 Uiso calc R 1 . . H H27C .5692 .2002 -.1484 .059 Uiso calc R 1 . . H C28 .45018(16) .16086(15) -.13847(8) .0410(8) Uani d . 1 . . C H28A .4187 .1284 -.1329 .061 Uiso calc R 1 . . H H28B .4627 .1574 -.1641 .061 Uiso calc R 1 . . H H28C .4320 .2027 -.1340 .061 Uiso calc R 1 . . H C25 .48821(13) .15400(13) -.07381(7) .0300(6) Uani d . 1 . . C H25A .4768 .1981 -.0677 .036 Uiso calc R 1 . . H H25B .4498 .1279 -.0708 .036 Uiso calc R 1 . . H C26 .53725(13) .13156(12) -.04702(7) .0262(6) Uani d . 1 . . C O26 .53063(9) .14874(8) -.01408(5) .0288(4) Uani d . 1 . . O C31 .67098(12) .13052(12) -.01288(7) .0272(6) Uani d . 1 . . C C32 .70302(13) .12332(14) .02013(8) .0357(7) Uani d . 1 . . C H32 .7043 .0830 .0315 .043 Uiso calc R 1 . . H C33 .73317(14) .17419(15) .03677(9) .0422(7) Uani d . 1 . . C H33 .7545 .1692 .0594 .051 Uiso calc R 1 . . H C34 .73119(15) .23164(15) .01957(9) .0427(8) Uani d . 1 . . C F34 .76126(10) .28159(9) .03575(6) .0654(6) Uani d . 1 . . F C35 .70154(15) .24074(14) -.01287(10) .0422(8) Uani d . 1 . . C H35 .7013 .2811 -.0241 .051 Uiso calc R 1 . . H C36 .67152(13) .18984(13) -.02927(9) .0345(7) Uani d . 1 . . C H36 .6510 .1956 -.0521 .041 Uiso calc R 1 . . H C1A .87922(13) .35785(13) .21317(7) .0302(6) Uani d . 1 . . C H1A .8831 .3225 .2311 .036 Uiso calc R 1 . . H C11A .85848(13) .41431(13) .23621(7) .0297(6) Uani d . 1 . . C C12A .83356(12) .46925(13) .22292(7) .0280(6) Uani d . 1 . . C O12A .82506(9) .48122(9) .18756(6) .0323(5) Uani d . 1 . . O H12A .8454(17) .4565(17) .1735(10) .051(11) Uiso d . 1 . . H C13A .81175(13) .52337(14) .24653(8) .0345(7) Uani d . 1 . . C H13C .7653 .5213 .2490 .041 Uiso calc R 1 . . H H13D .8223 .5636 .2342 .041 Uiso calc R 1 . . H C14A .84128(14) .52348(14) .28484(8) .0372(7) Uani d . 1 . . C C17A .91120(15) .54312(16) .28327(9) .0467(8) Uani d . 1 . . C H17D .9145 .5862 .2737 .070 Uiso calc R 1 . . H H17E .9343 .5142 .2672 .070 Uiso calc R 1 . . H H17F .9293 .5415 .3079 .070 Uiso calc R 1 . . H C18A .80577(18) .5708(2) .30899(10) .0603(11) Uani d . 1 . . C H18D .8095 .6132 .2985 .090 Uiso calc R 1 . . H H18E .8240 .5706 .3336 .090 Uiso calc R 1 . . H H18F .7611 .5589 .3103 .090 Uiso calc R 1 . . H C15A .83603(16) .45670(16) .29977(8) .0439(8) Uani d . 1 . . C H15C .8555 .4551 .3243 .053 Uiso calc R 1 . . H H15D .7909 .4454 .3023 .053 Uiso calc R 1 . . H C16A .86795(14) .40922(15) .27534(8) .0366(7) Uani d . 1 . . C O16A .90154(11) .36665(10) .28884(6) .0483(6) Uani d . 1 . . O C21A .94568(13) .36506(13) .19757(8) .0307(6) Uani d . 1 . . C C22A .99697(15) .34079(14) .21527(9) .0411(7) Uani d . 1 . . C O22A .99432(13) .31441(12) .24828(7) .0547(6) Uani d . 1 . . O H22A .964(2) .328(2) .2615(13) .096(18) Uiso d . 1 . . H C23A 1.06241(15) .34035(17) .19979(11) .0534(9) Uani d . 1 . . C H23C 1.0819 .2988 .2049 .064 Uiso calc R 1 . . H H23D 1.0877 .3728 .2126 .064 Uiso calc R 1 . . H C24A 1.06608(14) .35268(15) .15876(11) .0456(8) Uani d . 1 . . C C27A 1.13439(16) .36939(19) .14788(13) .0674(12) Uani d . 1 . . C H27D 1.1621 .3336 .1533 .101 Uiso calc R 1 . . H H27E 1.1484 .4064 .1618 .101 Uiso calc R 1 . . H H27F 1.1360 .3789 .1217 .101 Uiso calc R 1 . . H C28A 1.04535(16) .29405(16) .13723(11) .0530(9) Uani d . 1 . . C H28D 1.0732 .2586 .1432 .080 Uiso calc R 1 . . H H28E 1.0478 .3029 .1110 .080 Uiso calc R 1 . . H H28F 1.0018 .2832 .1438 .080 Uiso calc R 1 . . H C25A 1.02240(14) .40821(15) .14980(10) .0467(8) Uani d . 1 . . C H25C 1.0415 .4474 .1596 .056 Uiso calc R 1 . . H H25D 1.0198 .4127 .1229 .056 Uiso calc R 1 . . H C26A .95641(13) .40199(13) .16481(8) .0316(6) Uani d . 1 . . C O26A .91290(10) .43100(9) .14915(5) .0353(5) Uani d . 1 . . O C31A .82969(13) .33444(12) .18568(7) .0302(6) Uani d . 1 . . C C32A .76537(14) .34507(13) .19107(9) .0356(7) Uani d . 1 . . C H32A .7522 .3699 .2113 .043 Uiso calc R 1 . . H C33A .72015(15) .32037(15) .16772(9) .0405(7) Uani d . 1 . . C H33A .6765 .3280 .1718 .049 Uiso calc R 1 . . H C34A .73982(15) .28479(15) .13874(9) .0443(8) Uani d . 1 . . C F34A .69632(10) .26203(11) .11451(5) .0621(6) Uani d . 1 . . F C35A .80269(16) .27066(16) .13273(9) .0449(8) Uani d . 1 . . C H35A .8151 .2446 .1129 .054 Uiso calc R 1 . . H C36A .84720(15) .29583(14) .15658(8) .0384(7) Uani d . 1 . . C H36A .8906 .2865 .1529 .046 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 C1 .0276(14) .0241(13) .0274(14) .0036(11) .0063(12) -.0013(11) C11 .0227(13) .0236(13) .0292(14) .0010(10) -.0044(11) -.0004(11) C12 .0222(13) .0280(14) .0282(14) .0006(11) -.0030(11) -.0030(11) O12 .0332(11) .0281(10) .0337(11) .0070(8) .0062(9) .0001(9) C13 .0251(14) .0342(15) .0303(14) .0037(12) .0004(12) .0060(12) C14 .0283(14) .0271(14) .0309(15) .0024(11) -.0059(12) .0015(12) C17 .0333(16) .0367(17) .0407(18) .0053(13) -.0102(13) -.0051(13) C18 .0439(18) .0305(15) .0400(17) .0026(13) -.0053(14) .0079(13) C15 .0354(15) .0224(13) .0375(16) .0045(11) -.0065(13) -.0014(12) C16 .0265(14) .0277(14) .0315(16) .0032(11) -.0048(12) .0002(12) O16 .0497(12) .0286(10) .0309(11) .0076(9) .0024(10) -.0022(9) C21 .0283(14) .0203(12) .0281(14) -.0001(11) .0046(11) -.0007(11) C22 .0429(17) .0222(13) .0290(15) .0030(12) .0052(13) .0014(12) O22 .0626(15) .0366(12) .0273(11) .0215(11) .0028(10) -.0032(9) C23 .0530(19) .0256(14) .0269(16) .0046(13) -.0016(13) -.0027(12) C24 .0402(16) .0225(13) .0263(13) .0017(12) .0008(12) .0002(11) C27 .0525(19) .0317(16) .0348(17) -.0036(14) .0057(14) .0035(14) C28 .0507(19) .0368(17) .0355(17) .0045(14) -.0050(15) .0044(14) C25 .0287(15) .0257(14) .0357(16) .0031(11) .0012(12) .0017(12) C26 .0307(14) .0175(12) .0303(15) -.0045(11) .0039(12) .0014(11) O26 .0321(10) .0275(10) .0268(10) .0024(8) .0043(8) -.0024(8) C31 .0227(13) .0266(13) .0325(15) .0006(11) .0064(12) -.0052(12) C32 .0319(15) .0306(15) .0446(18) -.0012(12) -.0040(13) -.0005(13) C33 .0347(16) .0440(18) .0479(19) -.0073(14) -.0058(14) -.0058(15) C34 .0348(17) .0357(18) .057(2) -.0120(13) .0047(15) -.0129(16) F34 .0691(14) .0468(11) .0804(16) -.0305(10) -.0066(12) -.0146(11) C35 .0381(17) .0274(15) .061(2) -.0079(13) .0104(16) -.0002(15) C36 .0316(15) .0328(15) .0391(16) -.0040(12) .0056(13) .0011(13) C1A .0353(15) .0300(15) .0254(15) -.0002(12) -.0058(12) .0075(12) C11A .0295(14) .0344(15) .0252(14) -.0043(12) -.0010(11) -.0004(12) C12A .0210(13) .0361(15) .0268(15) -.0056(11) -.0017(11) -.0001(12) O12A .0340(11) .0346(11) .0283(11) .0052(9) -.0019(9) .0005(9) C13A .0274(14) .0398(16) .0364(16) .0018(12) .0019(12) -.0037(13) C14A .0353(16) .0466(18) .0297(16) .0018(13) .0022(13) -.0079(14) C17A .0403(18) .053(2) .047(2) -.0081(15) -.0032(15) -.0128(17) C18A .059(2) .076(3) .046(2) .014(2) .0055(18) -.0233(19) C15A .0432(18) .063(2) .0252(16) -.0056(16) .0017(13) -.0004(15) C16A .0367(16) .0422(17) .0309(16) -.0092(14) -.0036(13) .0056(14) O16A .0660(15) .0463(13) .0325(12) .0012(11) -.0135(11) .0075(10) C21A .0313(15) .0263(14) .0344(16) -.0018(11) -.0039(12) -.0049(12) C22A .0393(17) .0351(17) .049(2) -.0006(14) -.0087(15) -.0070(15) O22A .0513(15) .0623(16) .0506(16) .0099(13) -.0169(13) .0067(13) C23A .0340(17) .053(2) .073(3) .0028(16) -.0101(17) -.0198(19) C24A .0304(16) .0376(17) .069(2) .0006(13) .0038(16) -.0187(16) C27A .0375(19) .056(2) .108(3) -.0072(17) .018(2) -.030(2) C28A .0462(19) .0402(18) .073(2) .0021(15) .0014(18) -.0227(18) C25A .0384(17) .0349(17) .067(2) -.0060(14) .0149(16) -.0079(16) C26A .0353(16) .0227(13) .0368(17) -.0040(12) .0032(13) -.0080(12) O26A .0404(12) .0319(11) .0336(11) .0009(9) .0031(9) .0034(9) C31A .0352(15) .0270(14) .0283(14) -.0086(12) -.0044(12) .0066(12) C32A .0375(17) .0306(15) .0387(17) -.0057(12) -.0020(13) .0037(13) C33A .0344(16) .0385(17) .048(2) -.0100(13) -.0061(14) .0088(15) C34A .0436(19) .0478(19) .0414(18) -.0250(15) -.0112(15) .0102(16) F34A .0572(13) .0775(15) .0517(12) -.0368(11) -.0160(10) .0004(11) C35A .054(2) .0487(19) .0315(17) -.0237(16) .0051(15) -.0050(15) C36A .0383(16) .0408(17) .0362(16) -.0146(13) .0025(14) -.0009(14) 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 C1 C21 . 1.532(4) ? C1 C11 . 1.535(4) ? C1 C31 . 1.540(4) ? C1 H1 . 1.0000 ? C11 C12 . 1.381(4) ? C11 C16 . 1.436(4) ? C12 O12 . 1.322(3) ? C12 C13 . 1.494(4) ? O12 H12 . .95(4) ? C13 C14 . 1.536(4) ? C13 H13A . .9900 ? C13 H13B . .9900 ? C14 C15 . 1.529(4) ? C14 C17 . 1.532(4) ? C14 C18 . 1.536(4) ? C17 H17A . .9800 ? C17 H17B . .9800 ? C17 H17C . .9800 ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C15 C16 . 1.512(4) ? C15 H15A . .9900 ? C15 H15B . .9900 ? C16 O16 . 1.267(3) ? C21 C22 . 1.379(4) ? C21 C26 . 1.431(4) ? C22 O22 . 1.323(3) ? C22 C23 . 1.504(4) ? O22 H22 . .85(4) ? C23 C24 . 1.532(4) ? C23 H23B . .9900 ? C23 H23A . .9900 ? C24 C27 . 1.533(4) ? C24 C25 . 1.534(4) ? C24 C28 . 1.534(4) ? C27 H27A . .9800 ? C27 H27B . .9800 ? C27 H27C . .9800 ? C28 H28A . .9800 ? C28 H28B . .9800 ? C28 H28C . .9800 ? C25 C26 . 1.506(4) ? C25 H25A . .9900 ? C25 H25B . .9900 ? C26 O26 . 1.268(3) ? C31 C36 . 1.393(4) ? C31 C32 . 1.395(4) ? C32 C33 . 1.393(4) ? C32 H32 . .9500 ? C33 C34 . 1.371(5) ? C33 H33 . .9500 ? C34 C35 . 1.358(5) ? C34 F34 . 1.370(3) ? C35 C36 . 1.389(4) ? C35 H35 . .9500 ? C36 H36 . .9500 ? C1A C21A . 1.527(4) ? C1A C11A . 1.529(4) ? C1A C31A . 1.537(4) ? C1A H1A . 1.0000 ? C11A C12A . 1.368(4) ? C11A C16A . 1.452(4) ? C12A O12A . 1.332(3) ? C12A C13A . 1.509(4) ? O12A H12A . .85(4) ? C13A C14A . 1.536(4) ? C13A H13C . .9900 ? C13A H13D . .9900 ? C14A C15A . 1.521(5) ? C14A C18A . 1.534(4) ? C14A C17A . 1.540(4) ? C17A H17D . .9800 ? C17A H17E . .9800 ? C17A H17F . .9800 ? C18A H18D . .9800 ? C18A H18E . .9800 ? C18A H18F . .9800 ? C15A C16A . 1.507(5) ? C15A H15C . .9900 ? C15A H15D . .9900 ? C16A O16A . 1.251(4) ? C21A C22A . 1.366(4) ? C21A C26A . 1.451(4) ? C22A O22A . 1.333(4) ? C22A C23A . 1.498(5) ? O22A H22A . .86(5) ? C23A C24A . 1.528(5) ? C23A H23C . .9900 ? C23A H23D . .9900 ? C24A C25A . 1.532(5) ? C24A C28A . 1.535(4) ? C24A C27A . 1.542(4) ? C27A H27D . .9800 ? C27A H27E . .9800 ? C27A H27F . .9800 ? C28A H28D . .9800 ? C28A H28E . .9800 ? C28A H28F . .9800 ? C25A C26A . 1.508(4) ? C25A H25C . .9900 ? C25A H25D . .9900 ? C26A O26A . 1.248(3) ? C31A C32A . 1.395(4) ? C31A C36A . 1.394(4) ? C32A C33A . 1.387(4) ? C32A H32A . .9500 ? C33A C34A . 1.367(5) ? C33A H33A . .9500 ? C34A F34A . 1.367(3) ? C34A C35A . 1.383(5) ? C35A C36A . 1.392(4) ? C35A H35A . .9500 ? C36A H36A . .9500 ? _cod_database_code 2011906