#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011131.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_2011131 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 881 _journal_page_last 883 _publ_section_title ; Dimethyl 9,10-anthracenedicarboxylate: a centrosymmetric transoid molecule ; _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 'Jones, Simon' . 'Atherton, J. C. Christian' 'Elsegood, Mark R. J.' 'Clegg, William' _chemical_formula_sum 'C18 H14 O4' _chemical_formula_weight 294.29 _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 18.4434(14) _cell_length_b 6.8590(5) _cell_length_c 11.5334(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.488(2) _cell_angle_gamma 90.00 _cell_volume 1391.58(18) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.405 _diffrn_ambient_temperature 160(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 .69402(5) .31652(14) .53100(8) .0324(2) Uani d . 1 . . O O2 .67027(5) .28670(13) .70950(7) .0258(2) Uani d . 1 . . O C1 .53546(6) .13812(17) .40767(10) .0219(2) Uani d . 1 . . C H1 .5847 .0826 .4391 .026 Uiso calc R 1 . . H C2 .48173(7) .04270(17) .31942(10) .0233(2) Uani d . 1 . . C H2 .4934 -.0799 .2910 .028 Uiso calc R 1 . . H C3 .40847(7) .12399(17) .26926(11) .0243(3) Uani d . 1 . . C H3 .3719 .0575 .2057 .029 Uiso calc R 1 . . H C4 .38981(6) .29643(17) .31113(10) .0220(2) Uani d . 1 . . C H4 .3401 .3481 .2771 .026 Uiso calc R 1 . . H C9 .57347(6) .42198(16) .54702(10) .0194(2) Uani d . 1 . . C C11 .44409(6) .40134(16) .40587(10) .0189(2) Uani d . 1 . . C C12 .51921(6) .32140(16) .45424(10) .0188(2) Uani d . 1 . . C C13 .65273(6) .33748(16) .59329(10) .0206(2) Uani d . 1 . . C C14 .74505(7) .20168(19) .76033(12) .0309(3) Uani d . 1 . . C H14A .7478 .0782 .7191 .046 Uiso calc R 1 . . H H14B .7543 .1778 .8474 .046 Uiso calc R 1 . . H H14C .7836 .2916 .7489 .046 Uiso calc R 1 . . H O1A .19855(5) .34901(15) .16181(8) .0346(2) Uani d . 1 . . O O2A .17708(5) .34455(13) -.03986(8) .0291(2) Uani d . 1 . . O C1A .10685(7) .74061(17) -.06854(10) .0234(2) Uani d . 1 . . C H1A .1588 .7037 -.0482 .028 Uiso calc R 1 . . H C2A .08370(7) .91022(18) -.12953(11) .0261(3) Uani d . 1 . . C H2A .1196 .9904 -.1513 .031 Uiso calc R 1 . . H C3A .00653(7) .96816(18) -.16079(10) .0255(3) Uani d . 1 . . C H3A -.0089 1.0870 -.2033 .031 Uiso calc R 1 . . H C4A -.04564(7) .85557(17) -.13057(10) .0232(2) Uani d . 1 . . C H4A -.0972 .8963 -.1528 .028 Uiso calc R 1 . . H C9A .07609(6) .44138(16) .02973(10) .0200(2) Uani d . 1 . . C C11A -.02406(6) .67632(16) -.06566(10) .0198(2) Uani d . 1 . . C C12A .05403(6) .61651(16) -.03435(10) .0196(2) Uani d . 1 . . C C13A .15805(7) .37350(17) .06075(10) .0233(2) Uani d . 1 . . C C14A .25457(8) .2819(2) -.02043(14) .0407(4) Uani d . 1 . . C H14D .2894 .3826 .0246 .061 Uiso calc R 1 . . H H14E .2634 .2602 -.0991 .061 Uiso calc R 1 . . H H14F .2635 .1603 .0263 .061 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 .0249(4) .0449(6) .0300(5) .0065(4) .0122(4) .0009(4) O2 .0224(4) .0297(5) .0237(4) .0036(3) .0044(3) .0032(3) C1 .0235(6) .0218(5) .0217(6) .0030(4) .0087(5) .0012(4) C2 .0297(6) .0199(5) .0232(6) -.0005(4) .0121(5) -.0021(4) C3 .0251(6) .0250(6) .0230(6) -.0064(5) .0076(5) -.0032(5) C4 .0189(5) .0247(6) .0227(6) -.0023(4) .0070(4) -.0004(4) C9 .0188(5) .0218(5) .0186(5) .0006(4) .0073(4) .0020(4) C11 .0194(5) .0204(5) .0180(5) -.0009(4) .0076(4) .0013(4) C12 .0199(5) .0203(5) .0177(5) .0005(4) .0077(4) .0019(4) C13 .0215(5) .0184(5) .0224(6) -.0023(4) .0073(4) -.0022(4) C14 .0225(6) .0324(7) .0321(7) .0047(5) -.0006(5) .0028(5) O1A .0226(4) .0481(6) .0291(5) .0036(4) .0016(4) .0031(4) O2A .0241(4) .0339(5) .0312(5) .0063(4) .0111(4) .0015(4) C1A .0207(5) .0266(6) .0221(6) -.0036(5) .0055(4) -.0016(5) C2A .0299(6) .0251(6) .0244(6) -.0072(5) .0098(5) -.0014(5) C3A .0342(6) .0213(6) .0201(6) .0004(5) .0070(5) .0024(4) C4A .0241(6) .0240(6) .0200(6) .0026(4) .0044(4) -.0001(4) C9A .0193(5) .0230(5) .0163(5) .0001(4) .0034(4) -.0018(4) C11A .0218(5) .0208(5) .0154(5) -.0008(4) .0037(4) -.0021(4) C12A .0197(5) .0223(5) .0156(5) -.0017(4) .0036(4) -.0026(4) C13A .0280(6) .0201(5) .0205(6) -.0065(4) .0053(5) .0000(4) C14A .0297(7) .0477(8) .0501(9) .0146(6) .0199(6) .0091(7) 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 C13 . 1.2022(14) yes O2 C13 . 1.3273(14) yes O2 C14 . 1.4491(14) yes C1 C2 . 1.3566(16) no C1 C12 . 1.4337(15) no C1 H1 . .9500 no C2 C3 . 1.4146(16) no C2 H2 . .9500 no C3 C4 . 1.3603(16) no C3 H3 . .9500 no C4 C11 . 1.4341(15) no C4 H4 . .9500 no C9 C11 3_666 1.4051(15) no C9 C12 . 1.4067(15) no C9 C13 . 1.5129(15) yes C11 C9 3_666 1.4051(15) no C11 C12 . 1.4377(15) no C14 H14A . .9800 no C14 H14B . .9800 no C14 H14C . .9800 no O1A C13A . 1.1922(14) yes O2A C13A . 1.3243(15) yes O2A C14A . 1.4439(15) yes C1A C2A . 1.3601(17) no C1A C12A . 1.4353(16) no C1A H1A . .9500 no C2A C3A . 1.4161(17) no C2A H2A . .9500 no C3A C4A . 1.3583(17) no C3A H3A . .9500 no C4A C11A . 1.4323(16) no C4A H4A . .9500 no C9A C12A . 1.4049(16) no C9A C11A 3_565 1.4082(16) no C9A C13A . 1.5182(16) yes C11A C9A 3_565 1.4082(16) no C11A C12A . 1.4354(15) no C14A H14D . .9800 no C14A H14E . .9800 no C14A H14F . .9800 no