#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200792.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_2200792 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o945 _journal_page_last o946 _publ_section_title ; Acridinium isophthalate ; loop_ _publ_author_name 'Shaameri, Zurina' 'Shan, Ning' 'Jones, William' _chemical_formula_moiety 'C13 H10 N1 1+, C8 H5 O4 1-' _chemical_formula_sum 'C21 H15 N O4' _chemical_formula_iupac 'C13 H10 N1 1+, C8 H5 O4 1-' _chemical_formula_weight 345.34 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5196(9) _cell_length_b 9.1440(10) _cell_length_c 11.386(4) _cell_angle_alpha 69.41(2) _cell_angle_beta 89.440(10) _cell_angle_gamma 84.220(10) _cell_volume 825.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.389 _diffrn_ambient_temperature 295(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 .1914(2) .5425(2) .05355(18) .0397(5) Uani d . 1 . . C C2 .0934(3) .5486(3) .1533(2) .0524(6) Uani d . 1 . . C H2 .0545 .4578 .2067 .063 Uiso calc R 1 . . H C3 .0565(3) .6866(3) .1706(3) .0683(7) Uani d . 1 . . C H3 -.0065 .6896 .2371 .082 Uiso calc R 1 . . H C4 .1114(4) .8249(3) .0903(3) .0736(8) Uani d . 1 . . C H4 .0851 .9185 .1043 .088 Uiso calc R 1 . . H C5 .2023(3) .8243(3) -.0074(3) .0675(7) Uani d . 1 . . C H5 .2366 .9176 -.0608 .081 Uiso calc R 1 . . H C6 .2458(2) .6823(2) -.02912(19) .0466(5) Uani d . 1 . . C C7 .3398(3) .6711(3) -.1264(2) .0544(6) Uani d . 1 . . C H7 .3776 .7612 -.1820 .065 Uiso calc R 1 . . H C8 .3784(2) .5298(3) -.14236(19) .0476(5) Uani d . 1 . . C C9 .4724(3) .5118(4) -.2416(2) .0694(7) Uani d . 1 . . C H9 .5110 .5992 -.3001 .083 Uiso calc R 1 . . H C10 .5058(3) .3697(5) -.2515(3) .0838(10) Uani d . 1 . . C H10 .5667 .3598 -.3171 .101 Uiso calc R 1 . . H C11 .4492(3) .2358(4) -.1633(3) .0792(9) Uani d . 1 . . C H11 .4737 .1385 -.1715 .095 Uiso calc R 1 . . H C12 .3600(3) .2459(3) -.0673(2) .0604(6) Uani d . 1 . . C H12 .3239 .1564 -.0095 .072 Uiso calc R 1 . . H C13 .3222(2) .3933(2) -.05556(19) .0419(5) Uani d . 1 . . C C14 .1152(2) .9353(2) .36771(18) .0371(4) Uani d . 1 . . C C15 -.0485(2) .9496(2) .36344(18) .0387(5) Uani d . 1 . . C H15 -.1037 1.0405 .3084 .046 Uiso calc R 1 . . H C16 -.1309(2) .8297(2) .44059(18) .0393(5) Uani d . 1 . . C C17 -.0475(3) .6944(2) .52102(19) .0492(5) Uani d . 1 . . C H17 -.1012 .6123 .5715 .059 Uiso calc R 1 . . H C18 .1157(3) .6809(3) .5266(2) .0548(6) Uani d . 1 . . C H18 .1711 .5899 .5812 .066 Uiso calc R 1 . . H C19 .1963(2) .8011(2) .4518(2) .0487(5) Uani d . 1 . . C H19 .3059 .7922 .4578 .058 Uiso calc R 1 . . H C20 .2007(2) 1.0627(2) .2786(2) .0430(5) Uani d . 1 . . C O1 .11318(16) 1.16990(17) .19597(15) .0576(5) Uani d . 1 . . O O2 .34385(17) 1.0593(2) .28384(17) .0726(5) Uani d . 1 . . O O3 -.36907(18) .98302(19) .36458(17) .0673(5) Uani d . 1 . . O H101 -.493(4) .986(3) .363(3) .102(9) Uiso d . 1 . . H O4 -.38280(19) .7372(2) .49132(16) .0697(5) Uani d . 1 . . O C21 -.3057(2) .8430(3) .43635(19) .0460(5) Uani d . 1 . . C N1 .23126(18) .40482(19) .03912(15) .0408(4) Uani d . 1 . . N H1 .1980 .3213 .0916 .049 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 C14 .0353(10) .0420(11) .0359(10) -.0065(8) .0056(8) -.0155(9) O3 .0354(9) .0595(10) .0841(13) -.0094(7) .0016(8) .0044(9) O1 .0406(8) .0522(9) .0624(10) -.0115(7) .0028(7) .0035(8) C16 .0400(10) .0440(11) .0346(10) -.0090(8) .0044(8) -.0133(9) C20 .0368(11) .0458(12) .0462(12) -.0089(9) .0045(9) -.0150(10) C17 .0526(13) .0466(12) .0408(12) -.0136(10) .0058(10) -.0040(10) O4 .0526(10) .0711(11) .0677(11) -.0270(8) .0117(8) .0027(9) C15 .0384(11) .0386(11) .0377(11) -.0052(8) .0016(8) -.0112(9) O2 .0326(9) .0817(12) .0804(12) -.0141(8) .0030(8) .0024(10) C19 .0393(11) .0524(13) .0506(13) -.0007(9) -.0002(10) -.0145(10) C21 .0442(11) .0532(13) .0367(11) -.0141(10) .0078(9) -.0087(10) C18 .0517(13) .0463(13) .0528(13) -.0012(10) -.0043(11) -.0013(10) N1 .0403(9) .0406(9) .0386(9) -.0108(7) .0080(7) -.0088(7) C1 .0393(10) .0415(12) .0372(11) -.0033(9) -.0014(8) -.0125(9) C13 .0340(10) .0536(13) .0421(11) -.0073(9) .0041(9) -.0212(10) C6 .0516(12) .0421(12) .0414(12) -.0037(9) -.0055(10) -.0090(9) C8 .0401(11) .0657(15) .0344(11) -.0134(10) .0043(9) -.0124(10) C2 .0499(12) .0633(15) .0434(12) -.0009(11) .0060(10) -.0194(11) C7 .0587(14) .0504(13) .0432(13) -.0169(10) -.0008(11) .0001(10) C9 .0527(14) .114(2) .0395(13) -.0197(14) .0138(11) -.0226(14) C12 .0554(14) .0638(16) .0724(17) -.0088(11) .0059(12) -.0364(13) C5 .0873(19) .0416(13) .0670(17) -.0020(12) -.0231(15) -.0115(12) C3 .0666(16) .083(2) .0591(16) .0171(14) -.0077(13) -.0366(15) C4 .091(2) .0623(17) .0710(18) .0233(15) -.0254(16) -.0352(15) C10 .0548(16) .150(3) .0654(19) -.0049(18) .0110(14) -.064(2) C11 .0625(16) .108(2) .093(2) -.0015(16) .0070(16) -.070(2) 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 C14 C19 . 1.384(3) no C14 C15 . 1.388(3) no C14 C20 . 1.497(3) no O3 H101 . 1.06(3) no O1 C20 . 1.272(2) yes C16 C17 . 1.383(3) no C16 C15 . 1.390(3) no C16 C21 . 1.482(3) no O2 C20 . 1.219(2) yes O3 C21 . 1.316(3) yes C17 C18 . 1.383(3) no C17 H17 . .9300 no O4 C21 . 1.205(2) yes C15 H15 . .9300 no C19 C18 . 1.374(3) no C19 H19 . .9300 no C18 H18 . .9300 no N1 C1 . 1.336(2) no N1 C13 . 1.349(3) no N1 H1 . .8600 no C1 C6 . 1.414(3) no C1 C2 . 1.417(3) no C13 C12 . 1.406(3) no C13 C8 . 1.417(3) no C6 C7 . 1.387(3) no C6 C5 . 1.419(3) no C8 C7 . 1.375(3) no C8 C9 . 1.425(3) no C2 C3 . 1.351(3) no C2 H2 . .9300 no C7 H7 . .9300 no C9 C10 . 1.345(4) no C9 H9 . .9300 no C12 C11 . 1.350(4) no C12 H12 . .9300 no C5 C4 . 1.351(4) no C5 H5 . .9300 no C3 C4 . 1.397(4) no C3 H3 . .9300 no C4 H4 . .9300 no C10 C11 . 1.409(5) no C10 H10 . .9300 no C11 H11 . .9300 no