#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009126.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_2009126 loop_ _publ_author_name 'Aumiller, Wade D.' 'Gerkin, Roger E.' _publ_section_title ; Network of C---H...O interactions in dimethyl anthracene-1,8-dicarboxylate ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1855 _journal_page_last 1857 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C18 H14 O4' _chemical_formula_sum 'C18 H14 O4' _chemical_formula_weight 294.31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.400(3) _cell_length_b 27.085(2) _cell_length_c 6.119(2) _cell_measurement_temperature 296 _cell_volume 2884.0(10) _diffrn_ambient_temperature 296 _exptl_crystal_density_diffrn 1.356 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 22 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2009126 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' 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 .0520(10) .069(2) .0400(10) .0050(10) -.0030(10) .0020(10) O2 .0490(10) .109(2) .049(2) .0230(10) .0110(10) .011(2) O3 .0440(10) .078(2) .059(2) -.0010(10) .0020(10) -.0040(10) O4 .066(2) .105(2) .062(2) -.002(2) .018(2) .007(2) C1 .040(2) .046(2) .039(2) .002(2) .006(2) -.003(2) C2 .058(2) .053(2) .044(2) .003(2) .004(2) .000(2) C3 .048(2) .062(3) .070(3) -.008(2) .012(2) .001(2) C4 .043(2) .062(2) .061(3) -.004(2) .006(2) -.007(2) C5 .064(2) .062(2) .054(3) .004(2) -.018(2) .002(2) C6 .086(3) .063(3) .059(3) .003(2) -.021(3) .008(2) C7 .074(3) .060(2) .052(2) -.007(2) -.001(2) .011(2) C8 .056(2) .040(2) .048(2) .003(2) .002(2) -.001(2) C9 .039(2) .046(2) .041(2) .004(2) -.003(2) -.002(2) C10 .037(2) .054(2) .058(2) .001(2) -.005(2) -.004(2) C11 .050(2) .047(2) .042(2) .003(2) -.006(2) -.006(2) C12 .046(2) .039(2) .038(2) .005(2) .001(2) -.002(2) C13 .040(2) .039(2) .039(2) .001(2) .003(2) -.004(2) C14 .043(2) .045(2) .048(2) .002(2) .006(2) -.007(2) C15 .057(2) .045(2) .044(2) .007(2) .003(2) .007(2) C16 .055(2) .079(3) .060(3) .005(2) -.014(2) .010(2) C17 .058(2) .044(2) .045(2) .000(2) .006(2) .007(2) C18 .049(2) .100(3) .071(3) .004(2) -.004(2) .001(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 .89280(10) .05896(8) .2200(4) .0538(8) Uani ? ? O2 .93330(10) .06027(9) -.1252(3) .0691(8) Uani ? ? O3 .94540(10) .19438(8) -.4159(4) .0605(8) Uani ? ? O4 .98360(10) .18134(9) -.7585(4) .0776(9) Uani ? ? C1 .7983(2) .06710(10) -.0484(5) .0420(10) Uani ? ? C2 .7460(2) .04280(10) .0765(5) .0520(10) Uani ? ? C3 .6668(2) .04280(10) .0221(6) .0600(10) Uani ? ? C4 .6420(2) .06790(10) -.1562(6) .0550(10) Uani ? ? C5 .6932(2) .17770(10) -.7790(6) .0600(10) Uani ? ? C6 .7429(2) .20200(10) -.9088(6) .0690(10) Uani ? ? C7 .8224(2) .20220(10) -.8575(6) .0620(10) Uani ? ? C8 .8490(2) .17960(10) -.6747(6) .0480(10) Uani ? ? C9 .8238(2) .12330(10) -.3608(5) .0419(10) Uani ? ? C10 .6687(2) .12320(10) -.4651(5) .0500(10) Uani ? ? C11 .7185(2) .15110(10) -.5912(5) .0460(10) Uani ? ? C12 .7989(2) .15160(10) -.5370(5) .0410(10) Uani ? ? C13 .7742(2) .09490(10) -.2351(5) .0394(10) Uani ? ? C14 .6935(2) .09560(10) -.2877(6) .0450(10) Uani ? ? C15 .8821(2) .06220(10) .0047(5) .0490(10) Uani ? ? C16 .9711(2) .05220(10) .2905(6) .0650(10) Uani ? ? C17 .9331(2) .18440(10) -.6275(6) .0490(10) Uani ? ? C18 1.0240(2) .19660(10) -.3413(6) .0740(10) Uani ? ? H2 .7633 .0250 .2068 .0620 Uiso calc C2 H3 .6301 .0247 .1131 .0718 Uiso calc C3 H4 .5874 .0669 -.1949 .0662 Uiso calc C4 H5 .6383 .1782 -.8145 .0720 Uiso calc C5 H6 .7242 .2195 -1.0384 .0831 Uiso calc C6 H7 .8587 .2189 -.9554 .0744 Uiso calc C7 H9 .8786 .1234 -.3240 .0503 Uiso calc C9 H10 .6139 .1230 -.5024 .0598 Uiso calc C10 H16A 1.0027 .0795 .2367 .0776 Uiso calc C16 H16B .9729 .0514 .4506 .0776 Uiso calc C16 H16C .9909 .0209 .2324 .0776 Uiso calc C16 H18A 1.0518 .1673 -.3917 .0883 Uiso calc C18 H18B 1.0487 .2263 -.4004 .0883 Uiso calc C18 H18C 1.0250 .1978 -.1813 .0883 Uiso calc C18 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 C15 ? ? 1.334(3) yes O1 C16 ? ? 1.440(3) yes O2 C15 ? ? 1.195(3) yes O3 C17 ? ? 1.340(4) yes O3 C18 ? ? 1.444(3) yes O4 C17 ? ? 1.192(3) yes C1 C2 ? ? 1.359(4) no C1 C13 ? ? 1.432(4) no C1 C15 ? ? 1.499(4) no C2 C3 ? ? 1.417(4) no C2 H2 ? ? .980 no C3 C4 ? ? 1.356(4) no C3 H3 ? ? .980 no C4 C14 ? ? 1.418(4) no C4 H4 ? ? .980 no C5 C6 ? ? 1.346(4) no C5 C11 ? ? 1.425(4) no C5 H5 ? ? .980 no C6 C7 ? ? 1.419(4) no C6 H6 ? ? .980 no C7 C8 ? ? 1.356(4) no C7 H7 ? ? .980 no C8 C12 ? ? 1.429(4) no C8 C17 ? ? 1.498(4) no C9 C12 ? ? 1.391(4) no C9 C13 ? ? 1.388(4) no C9 H9 ? ? .980 no C10 C11 ? ? 1.385(4) no C10 C14 ? ? 1.387(4) no C10 H10 ? ? .980 no C11 C12 ? ? 1.439(4) no C13 C14 ? ? 1.441(4) no C16 H16B ? ? .980 no C16 H16C ? ? .980 no C16 H16A ? ? .980 no C18 H18A ? ? .980 no C18 H18B ? ? .980 no C18 H18C ? ? .980 no