#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012291.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_2012291 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1359 _journal_page_last 1360 _publ_section_title ; Tribenzo-18-crown-6 acetonitrile disolvate ; loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Engle, Nancy L.' 'Sachleben, Richard A.' 'Hay, Benjamin P.' _chemical_name_common 'Tribenzo-18-crown-6' _chemical_formula_moiety 'C24 H24 O6, 2C2 H3 N' _chemical_formula_sum 'C28 H30 N2 O6' _chemical_formula_iupac 'C24 H24 O6, 2C2 H3 N' _chemical_formula_weight 490.5 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.109(2) _cell_length_b 10.883(3) _cell_length_c 13.964(4) _cell_angle_alpha 110.16(2) _cell_angle_beta 96.60(2) _cell_angle_gamma 98.27(2) _cell_volume 1265.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.29 _diffrn_ambient_temperature 100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 .05609(9) -.11117(8) .38135(6) .0186(2) Uani . . 1.000 O O2 -.12291(9) -.08200(8) .23342(6) .0192(2) Uani . . 1.000 O O3 .02536(9) .07881(8) .13621(7) .0203(2) Uani . . 1.000 O O4 .31311(9) .11543(8) .14322(6) .0210(2) Uani . . 1.000 O O5 .48959(9) .16230(8) .34147(6) .0206(2) Uani . . 1.000 O O6 .35578(9) .05222(8) .45557(6) .0183(2) Uani . . 1.000 O C1 -.04773(12) -.22320(11) .31835(8) .0181(3) Uani . . 1.000 C C2 -.14416(12) -.20684(11) .23912(8) .0178(3) Uani . . 1.000 C C3 -.25265(13) -.31475(12) .17173(9) .0220(3) Uani . . 1.000 C C4 -.26616(15) -.43861(13) .18205(10) .0262(3) Uani . . 1.000 C C5 -.17243(15) -.45447(13) .25964(10) .0265(3) Uani . . 1.000 C C6 -.06243(14) -.34697(12) .32804(9) .0224(3) Uani . . 1.000 C C7 -.18316(13) -.08118(12) .13434(9) .0202(3) Uani . . 1.000 C C8 -.13442(13) .05471(12) .13071(9) .0203(3) Uani . . 1.000 C C9 .08811(13) .19306(11) .12325(8) .0192(3) Uani . . 1.000 C C10 .24568(13) .21391(11) .12786(8) .0190(3) Uani . . 1.000 C C11 .31871(14) .32500(12) .11254(9) .0230(3) Uani . . 1.000 C C12 .23673(16) .41543(12) .09300(9) .0256(3) Uani . . 1.000 C C13 .08313(16) .39590(13) .08990(10) .0267(4) Uani . . 1.000 C C14 .00829(15) .28463(13) .10523(9) .0238(3) Uani . . 1.000 C C15 .47462(13) .13953(13) .16578(9) .0216(3) Uani . . 1.000 C C16 .53751(13) .23140(12) .27620(9) .0214(3) Uani . . 1.000 C C17 .52053(13) .23507(11) .44631(9) .0190(3) Uani . . 1.000 C C18 .44695(12) .17534(11) .50758(9) .0185(3) Uani . . 1.000 C C19 .46831(14) .24354(13) .61395(9) .0237(3) Uani . . 1.000 C C20 .56407(15) .36840(13) .65968(10) .0286(3) Uani . . 1.000 C C21 .63902(15) .42513(13) .60021(10) .0282(3) Uani . . 1.000 C C22 .61674(14) .35873(12) .49279(10) .0237(3) Uani . . 1.000 C C23 .26779(13) .00082(12) .51737(8) .0195(3) Uani . . 1.000 C C24 .17051(13) -.13154(12) .45067(9) .0195(3) Uani . . 1.000 C N1 -.06974(14) .34722(14) .37634(10) .0376(4) Uani . . 1.000 N C25 .13874(16) .21267(16) .38968(11) .0299(4) Uani . . 1.000 C C26 .02294(14) .28886(13) .38161(9) .0244(3) Uani . . 1.000 C N2 .39136(15) -.23808(13) .04374(10) .0372(4) Uani . . 1.000 N C27 .23452(18) -.15528(16) .18940(12) .0314(4) Uani . . 1.000 C C28 .32199(14) -.20203(13) .10756(10) .0256(3) Uani . . 1.000 C H3 -.31800 -.30400 .11830 .0260 Uiso calc R 1.000 H H4 -.34010 -.51210 .13550 .0310 Uiso calc R 1.000 H H5 -.18240 -.53880 .26680 .0320 Uiso calc R 1.000 H H6 .00240 -.35870 .38120 .0270 Uiso calc R 1.000 H H7A -.29460 -.10460 .12220 .0240 Uiso calc R 1.000 H H7B -.14700 -.14860 .07910 .0240 Uiso calc R 1.000 H H8A -.18510 .05870 .06550 .0240 Uiso calc R 1.000 H H8B -.16210 .12350 .18970 .0240 Uiso calc R 1.000 H H11 .42470 .33950 .11540 .0280 Uiso calc R 1.000 H H12 .28700 .49070 .08180 .0310 Uiso calc R 1.000 H H13 .02800 .45820 .07730 .0320 Uiso calc R 1.000 H H14 -.09760 .27160 .10330 .0290 Uiso calc R 1.000 H H15A .51600 .17940 .11820 .0260 Uiso calc R 1.000 H H15B .50760 .05330 .15300 .0260 Uiso calc R 1.000 H H16A .64890 .25320 .28710 .0260 Uiso calc R 1.000 H H16B .49900 .31550 .29220 .0260 Uiso calc R 1.000 H H19 .41760 .20510 .65570 .0280 Uiso calc R 1.000 H H20 .57770 .41470 .73250 .0340 Uiso calc R 1.000 H H21 .70570 .50920 .63220 .0340 Uiso calc R 1.000 H H22 .66740 .39820 .45160 .0280 Uiso calc R 1.000 H H23A .20380 .06430 .54940 .0230 Uiso calc R 1.000 H H23B .33550 -.00970 .57360 .0230 Uiso calc R 1.000 H H24A .23260 -.19100 .41060 .0230 Uiso calc R 1.000 H H24B .12330 -.17450 .49460 .0230 Uiso calc R 1.000 H H25A .202(2) .2162(18) .3421(15) .0450 Uiso . . 1.000 H H25B .088(2) .118(2) .3723(14) .0450 Uiso . . 1.000 H H25C .196(2) .2535(18) .4591(15) .0450 Uiso . . 1.000 H H27A .168(2) -.1038(19) .1701(15) .0470 Uiso . . 1.000 H H27B .181(2) -.228(2) .1985(15) .0470 Uiso . . 1.000 H H27C .302(2) -.095(2) .2510(16) .0470 Uiso . . 1.000 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 .0170(4) .0206(4) .0168(4) .0025(3) -.0012(3) .0071(3) O2 .0214(4) .0205(4) .0138(4) .0009(3) -.0011(3) .0066(3) O3 .0162(4) .0235(4) .0231(4) .0021(3) .0018(3) .0120(3) O4 .0167(4) .0239(4) .0218(4) .0016(3) -.0002(3) .0098(3) O5 .0220(4) .0218(4) .0153(4) .0004(3) .0005(3) .0060(3) O6 .0172(4) .0210(4) .0139(4) .0014(3) .0016(3) .0042(3) C1 .0170(5) .0214(5) .0155(5) .0034(4) .0050(4) .0058(4) C2 .0174(5) .0203(5) .0153(5) .0018(4) .0048(4) .0063(4) C3 .0198(5) .0251(6) .0180(5) -.0001(4) .0023(4) .0063(4) C4 .0249(6) .0223(6) .0257(6) -.0042(5) .0049(5) .0051(5) C5 .0284(6) .0209(6) .0309(6) .0024(5) .0092(5) .0102(5) C6 .0224(6) .0235(6) .0234(6) .0054(4) .0062(4) .0102(5) C7 .0175(5) .0260(6) .0153(5) .0003(4) -.0017(4) .0083(4) C8 .0153(5) .0271(6) .0187(5) .0033(4) -.0003(4) .0101(4) C9 .0222(5) .0213(5) .0127(5) .0022(4) .0011(4) .0061(4) C10 .0223(5) .0208(5) .0110(5) .0014(4) -.0006(4) .0044(4) C11 .0242(6) .0236(6) .0162(5) -.0027(5) -.0009(4) .0054(4) C12 .0364(7) .0200(6) .0168(5) -.0013(5) .0009(5) .0063(4) C13 .0369(7) .0239(6) .0207(6) .0082(5) .0028(5) .0099(5) C14 .0257(6) .0269(6) .0203(5) .0067(5) .0029(5) .0103(5) C15 .0165(5) .0281(6) .0199(5) .0028(4) .0036(4) .0088(5) C16 .0175(5) .0248(6) .0211(5) .0006(4) .0017(4) .0093(5) C17 .0168(5) .0211(5) .0165(5) .0053(4) -.0005(4) .0043(4) C18 .0144(5) .0211(5) .0165(5) .0046(4) -.0006(4) .0033(4) C19 .0200(5) .0296(6) .0169(5) .0056(5) .0018(4) .0030(5) C20 .0264(6) .0285(6) .0196(6) .0046(5) -.0004(5) -.0032(5) C21 .0249(6) .0213(6) .0281(6) .0020(5) -.0027(5) -.0004(5) C22 .0209(5) .0216(6) .0255(6) .0029(4) -.0002(4) .0066(5) C23 .0178(5) .0275(6) .0142(5) .0056(4) .0029(4) .0084(4) C24 .0179(5) .0252(6) .0177(5) .0049(4) .0016(4) .0111(4) N1 .0308(6) .0509(8) .0398(7) .0158(6) .0061(5) .0242(6) C25 .0253(6) .0378(8) .0277(7) .0113(6) .0025(5) .0122(6) C26 .0217(6) .0325(6) .0205(6) .0034(5) .0015(4) .0131(5) N2 .0345(6) .0383(7) .0339(6) .0026(5) .0136(5) .0068(5) C27 .0334(7) .0337(7) .0310(7) .0088(6) .0150(6) .0128(6) C28 .0237(6) .0270(6) .0249(6) .0023(5) .0042(5) .0092(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.3757(15) yes O1 C24 . . 1.4335(15) yes O2 C2 . . 1.3755(16) yes O2 C7 . . 1.4321(15) yes O3 C8 . . 1.4296(15) yes O3 C9 . . 1.3711(16) yes O4 C10 . . 1.3746(16) yes O4 C15 . . 1.4346(15) yes O5 C16 . . 1.4340(16) yes O5 C17 . . 1.3754(15) yes O6 C18 . . 1.3722(15) yes O6 C23 . . 1.4363(15) yes N1 C26 . . 1.137(2) yes N2 C28 . . 1.1434(19) yes C1 C6 . . 1.3887(19) no C1 C2 . . 1.4087(16) no C2 C3 . . 1.3899(17) no C3 C4 . . 1.394(2) no C4 C5 . . 1.375(2) no C5 C6 . . 1.3991(19) no C7 C8 . . 1.502(2) no C9 C14 . . 1.3872(19) no C9 C10 . . 1.4110(18) no C10 C11 . . 1.3891(19) no C11 C12 . . 1.397(2) no C12 C13 . . 1.378(2) no C13 C14 . . 1.397(2) no C15 C16 . . 1.5082(17) no C17 C22 . . 1.3887(19) no C17 C18 . . 1.4120(18) no C18 C19 . . 1.3882(17) no C19 C20 . . 1.396(2) no C20 C21 . . 1.378(2) no C21 C22 . . 1.3979(19) no C23 C24 . . 1.4987(18) no C3 H3 . . .95 no C4 H4 . . .95 no C5 H5 . . .95 no C6 H6 . . .95 no C7 H7B . . .99 no C7 H7A . . .99 no C8 H8B . . .99 no C8 H8A . . .99 no C11 H11 . . .95 no C12 H12 . . .95 no C13 H13 . . .95 no C14 H14 . . .95 no C15 H15A . . .99 no C15 H15B . . .99 no C16 H16B . . .99 no C16 H16A . . .99 no C19 H19 . . .95 no C20 H20 . . .95 no C21 H21 . . .95 no C22 H22 . . .95 no C23 H23A . . .99 no C23 H23B . . .99 no C24 H24B . . .99 no C24 H24A . . .99 no C25 C26 . . 1.450(2) no C25 H25B . . 1.00(2) no C25 H25C . . .964(19) no C25 H25A . . .935(19) no C27 C28 . . 1.458(2) no C27 H27A . . .96(2) no C27 H27B . . .92(2) no C27 H27C . . .96(2) no _cod_database_code 2012291