#------------------------------------------------------------------------------ #$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006457.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_2006457 loop_ _publ_author_name 'Gerkin, Roger E.' _publ_section_title ; 4-(3-Phenanthryl)butanoic Acid ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1275 _journal_page_last 1278 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C18 H16 O2 ' _chemical_formula_sum 'C18 H16 O2' _chemical_formula_weight 264.32 _chemical_name_common '4-(3-phenanthryl)butanoic acid' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 91.560(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.580(2) _cell_length_b 5.034(2) _cell_length_c 25.762(2) _cell_measurement_temperature 296 _cell_volume 1371.7(6) _diffrn_ambient_temperature 296 _exptl_crystal_density_diffrn 1.280 _[local]_cod_cif_authors_sg_H-M 'P 21/a' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2006457 loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2 -x, 1/2 +y, -z' -x,-y,-z '1/2 +x, 1/2 -y, z' 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_calc_attached_atom O1 .8942(2) .7854(5) .50033(8) .0644(8) Uij ? ? O2 .9228(2) .4438(5) .55410(8) .0621(8) Uij ? ? C1 .8691(3) .6495(7) .54250(10) .0500(10) Uij ? ? C2 .7707(3) .7793(7) .57410(10) .0560(10) Uij ? ? C3 .7353(3) .6303(7) .62250(10) .0550(10) Uij ? ? C4 .6455(3) .7901(7) .65560(10) .0580(10) Uij ? ? C5 .4472(3) .2935(7) .72720(10) .0610(10) Uij ? ? C6 .5002(3) .4369(8) .68860(10) .0620(10) Uij ? ? C7 .5903(3) .6346(7) .69960(10) .0510(10) Uij ? ? C8 .6250(3) .6801(6) .75050(10) .0463(10) Uij ? ? C9 .6970(3) .7730(7) .86250(10) .0510(10) Uij ? ? C10 .7284(3) .8065(7) .91330(10) .0580(10) Uij ? ? C11 .6740(4) .6492(8) .95150(10) .0650(10) Uij ? ? C12 .5887(3) .4583(7) .93690(10) .0620(10) Uij ? ? C13 .4638(3) .2219(7) .86960(10) .0580(10) Uij ? ? C14 .4285(3) .1828(7) .81970(10) .0560(10) Uij ? ? C15 .4821(3) .3381(7) .77930(10) .0465(10) Uij ? ? C16 .5735(3) .5346(6) .79181(10) .0405(9) Uij ? ? C17 .6094(3) .5774(6) .84600(10) .0417(9) Uij ? ? C18 .5543(3) .4192(7) .88430(10) .0485(10) Uij ? ? H .962(3) .695(7) .4840(10) .100(10) Uiso ? ? H2A .8020 .9549 .5845 .0668 Uiso calc C2 H2B .6942 .7995 .5521 .0668 Uiso calc C2 H3A .8124 .5921 .6431 .0661 Uiso calc C3 H3B .6941 .4631 .6124 .0661 Uiso calc C3 H4A .6920 .9420 .6703 .0697 Uiso calc C4 H4B .5758 .8543 .6331 .0697 Uiso calc C4 H5 .3838 .1577 .7184 .0728 Uiso calc C5 H6 .4748 .4011 .6524 .0745 Uiso calc C6 H8 .6877 .8183 .7586 .0555 Uiso calc C8 H9 .7361 .8870 .8366 .0611 Uiso calc C9 H10 .7902 .9430 .9235 .0698 Uiso calc C10 H11 .6969 .6760 .9883 .0785 Uiso calc C11 H12 .5508 .3466 .9635 .0749 Uiso calc C12 H13 .4262 .1121 .8965 .0699 Uiso calc C13 H14 .3654 .0464 .8109 .0675 Uiso calc C14 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 .075(2) .066(2) .0530(10) .0080(10) .0180(10) .0130(10) O2 .071(2) .066(2) .0500(10) .0160(10) .0110(10) .0110(10) C1 .055(2) .054(2) .040(2) -.008(2) -.007(2) .002(2) C2 .065(2) .060(2) .043(2) .008(2) .005(2) .000(2) C3 .062(2) .057(2) .047(2) .012(2) .007(2) .006(2) C4 .070(2) .059(2) .046(2) .013(2) .006(2) .003(2) C5 .053(2) .063(3) .066(2) -.002(2) -.004(2) -.012(2) C6 .065(2) .073(3) .048(2) .004(2) -.002(2) -.007(2) C7 .055(2) .052(2) .047(2) .012(2) .003(2) -.001(2) C8 .045(2) .046(2) .048(2) .001(2) .005(2) -.004(2) C9 .052(2) .051(2) .050(2) -.001(2) .006(2) -.005(2) C10 .059(2) .065(2) .050(2) -.002(2) -.003(2) -.008(2) C11 .085(3) .071(3) .041(2) .008(2) .003(2) -.005(2) C12 .080(3) .058(2) .050(2) .002(2) .012(2) .004(2) C13 .058(2) .052(2) .066(2) -.004(2) .018(2) .005(2) C14 .050(2) .049(2) .070(2) -.008(2) .009(2) -.007(2) C15 .042(2) .048(2) .049(2) .005(2) .0030(10) -.007(2) C16 .035(2) .041(2) .046(2) .007(2) .0050(10) .000(2) C17 .041(2) .042(2) .042(2) .011(2) .0060(10) -.003(2) C18 .049(2) .049(2) .048(2) .010(2) .009(2) .000(2) 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 ? ? 1.318(3) yes O1 H ? ? .96(4) no O2 C1 ? ? 1.214(4) yes C1 C2 ? ? 1.489(4) no C2 C3 ? ? 1.512(4) no C2 H2A ? ? .9798 no C2 H2B ? ? .9800 no C3 C4 ? ? 1.523(4) no C3 H3A ? ? .9799 no C3 H3B ? ? .9799 no C4 C7 ? ? 1.508(4) no C4 H4A ? ? .9805 no C4 H4B ? ? .9796 no C5 C6 ? ? 1.361(4) no C5 C15 ? ? 1.402(4) no C5 H5 ? ? .9799 no C6 C7 ? ? 1.402(4) no C6 H6 ? ? .9799 no C7 C8 ? ? 1.373(4) no C8 C16 ? ? 1.413(4) no C8 H8 ? ? .9797 no C9 C10 ? ? 1.352(4) no C9 C17 ? ? 1.411(4) no C9 H9 ? ? .9798 no C10 C11 ? ? 1.400(4) no C10 H10 ? ? .9796 no C11 C12 ? ? 1.364(4) no C11 H11 ? ? .9802 no C12 C18 ? ? 1.410(4) no C12 H12 ? ? .9797 no C13 C14 ? ? 1.342(4) no C13 C18 ? ? 1.423(4) no C13 H13 ? ? .9798 no C14 C15 ? ? 1.432(4) no C14 H14 ? ? .9802 no C15 C16 ? ? 1.415(4) no C16 C17 ? ? 1.452(4) no C17 C18 ? ? 1.406(4) no