#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011187.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_2011187 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1021 _journal_page_last 1023 _publ_section_title ; Hydrogen bonding and C-H...O interactions in 3-(3-aminophthalimido)phthalic acid dihydrate ; loop_ _publ_author_name 'Dobson, Allison J.' 'Gerkin, Roger E.' _chemical_name_common ; 3-(3-aminophthalimido)phthalic acid dihydrate ; _chemical_formula_moiety 'C16 H10 N2 O6 , 2H2 O' _chemical_formula_sum 'C16 H14 N2 O8' _chemical_formula_weight 362.30 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 7.5608(2) _cell_length_b 9.0632(2) _cell_length_c 12.7245(3) _cell_angle_alpha 69.4810(10) _cell_angle_beta 82.7640(10) _cell_angle_gamma 76.229(2) _cell_volume 792.29(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.519 _diffrn_ambient_temperature 150 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 _atom_site_refinement_flags _atom_site_occupancy O1 .7732(2) .64920(10) .21581(9) .0317(3) Uani d ? . 1.000 O2 .42370(10) .91180(10) .44394(9) .0300(3) Uani d ? . 1.000 O3 .8102(2) 1.08790(10) .30240(10) .0353(3) Uani d ? . 1.000 O4 .9659(2) .94470(10) .19580(10) .0355(3) Uani d ? . 1.000 O5 .6786(2) 1.42200(10) -.07808(9) .0319(3) Uani d ? . 1.000 O6 .8605(2) 1.30330(10) .06540(10) .0431(4) Uani d ? . 1.000 O7 1.0642(2) 1.42150(10) .17240(10) .0299(3) Uani d ? . 1.000 O8 1.1062(2) 1.12880(10) .36340(10) .0376(4) Uani d ? . 1.000 N1 .5299(2) .6613(2) .67460(10) .0383(4) Uani d ? . 1.000 N2 .5906(2) .81650(10) .30610(10) .0230(3) Uani d ? . 1.000 C1 .7352(2) .5683(2) .42090(10) .0241(4) Uani d ? . 1.000 C2 .6318(2) .6519(2) .48900(10) .0236(4) Uani d ? . 1.000 C3 .6284(2) .5833(2) .60630(10) .0266(4) Uani d ? . 1.000 C4 .7367(2) .4264(2) .64860(10) .0301(4) Uani d ? . 1.000 C5 .8355(2) .3464(2) .57940(10) .0306(4) Uani d ? . 1.000 C6 .8371(2) .4148(2) .46300(10) .0285(4) Uani d ? . 1.000 C7 .7095(2) .6740(2) .30220(10) .0244(4) Uani d ? . 1.000 C8 .5342(2) .8075(2) .41810(10) .0236(4) Uani d ? . 1.000 C9 .5361(2) .9554(2) .20880(10) .0225(4) Uani d ? . 1.000 C10 .6517(2) 1.0634(2) .16390(10) .0224(4) Uani d ? . 1.000 C11 .6008(2) 1.1972(2) .06850(10) .0233(4) Uani d ? . 1.000 C12 .4358(2) 1.2210(2) .02100(10) .0250(4) Uani d ? . 1.000 C13 .3205(2) 1.1145(2) .06800(10) .0265(4) Uani d ? . 1.000 C14 .3710(2) .9807(2) .16240(10) .0258(4) Uani d ? . 1.000 C15 .8291(2) 1.0276(2) .21980(10) .0250(4) Uani d ? . 1.000 C16 .7251(2) 1.3119(2) .01960(10) .0257(4) Uani d ? . 1.000 H1N1 .446(3) .759(3) .642(2) .059(6) Uiso d ? . 1.000 H1 .933(3) 1.083(3) .330(2) .075(7) Uiso d ? . 1.000 H1O7 .975(3) 1.488(3) .184(2) .060(7) Uiso d ? . 1.000 H1O8 1.227(4) 1.039(3) .398(2) .096(9) Uiso d ? . 1.000 H2N1 .519(3) .601(3) .753(2) .061(6) Uiso d ? . 1.000 H2O7 1.011(3) 1.387(2) .125(2) .051(6) Uiso d ? . 1.000 H2 .762(3) 1.478(2) -.102(2) .044(6) Uiso d ? . 1.000 H2O8 1.138(5) 1.224(4) .301(3) .130(10) Uiso d ? . 1.000 H4 .7412 .3730 .7301 .036 Uiso c ? . 1.000 H5 .9073 .2375 .6131 .037 Uiso c ? . 1.000 H6 .9070 .3569 .4139 .034 Uiso c ? . 1.000 H12 .4009 1.3142 -.0464 .030 Uiso c ? . 1.000 H13 .2036 1.1333 .0349 .032 Uiso c ? . 1.000 H14 .2901 .9046 .1958 .031 Uiso c ? . 1.000 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 .0330(6) .0313(6) .0264(6) -.0006(5) -.0007(5) -.0087(5) O2 .0287(6) .0289(6) .0310(6) -.0010(5) -.0028(5) -.0109(5) O3 .0279(7) .0470(7) .0327(7) -.0031(5) -.0081(5) -.0161(6) O4 .0210(6) .0403(7) .0447(8) -.0034(5) -.0037(5) -.0148(6) O5 .0312(7) .0328(6) .0264(6) -.0123(5) -.0051(5) .0017(5) O6 .0447(8) .0431(7) .0380(7) -.0232(6) -.0180(6) .0053(6) O7 .0271(7) .0293(6) .0322(7) -.0064(5) -.0012(5) -.0087(5) O8 .0322(7) .0347(7) .0434(8) -.0031(5) -.0086(6) -.0102(6) N1 .0412(9) .0399(9) .0286(9) -.0012(7) -.0027(7) -.0093(7) N2 .0214(7) .0214(6) .0224(7) -.0027(5) -.0019(5) -.0035(5) C1 .0206(8) .0256(8) .0258(8) -.0073(6) -.0030(6) -.0056(7) C2 .0214(8) .0245(8) .0242(8) -.0071(6) -.0057(6) -.0041(7) C3 .0251(8) .0302(8) .0259(9) -.0097(7) -.0032(7) -.0077(7) C4 .0327(9) .0284(8) .0248(9) -.0100(7) -.0094(7) .0017(7) C5 .0307(9) .0238(8) .0340(10) -.0065(7) -.0102(7) -.0014(7) C6 .0259(8) .0248(8) .0319(9) -.0050(6) -.0071(7) -.0040(7) C7 .0195(8) .0249(8) .0279(9) -.0045(6) -.0036(6) -.0070(7) C8 .0213(8) .0259(8) .0249(8) -.0083(6) -.0019(6) -.0076(7) C9 .0217(8) .0224(8) .0200(8) -.0009(6) -.0024(6) -.0049(6) C10 .0198(8) .0240(8) .0221(8) -.0019(6) -.0016(6) -.0077(6) C11 .0237(8) .0231(8) .0216(8) -.0033(6) -.0026(6) -.0060(7) C12 .0251(8) .0253(8) .0216(8) -.0013(6) -.0036(6) -.0061(6) C13 .0195(8) .0298(8) .0281(9) -.0022(6) -.0052(7) -.0079(7) C14 .0202(8) .0259(8) .0301(9) -.0048(6) -.0007(6) -.0080(7) C15 .0249(9) .0228(8) .0232(8) -.0067(6) -.0018(6) -.0011(7) C16 .0289(9) .0241(8) .0221(8) -.0064(6) -.0045(7) -.0035(7) 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 C7 . . 1.217(2) yes O2 C8 . . 1.213(2) yes O3 C15 . . 1.323(2) yes O3 H1 . . 1.02(3) no O4 C15 . . 1.200(2) yes O5 C16 . . 1.318(2) yes O5 H2 . . .86(2) no O6 C16 . . 1.214(2) yes O7 H1O7 . . .83(2) no O7 H2O7 . . .93(2) no O8 H1O8 . . 1.09(3) no O8 H2O8 . . 1.00(3) no N1 C3 . . 1.352(2) yes N1 H1N1 . . .95(2) no N1 H2N1 . . .96(2) no N2 C7 . . 1.399(2) yes N2 C8 . . 1.415(2) yes N2 C9 . . 1.441(2) yes C1 C2 . . 1.395(2) no C1 C6 . . 1.374(2) no C1 C7 . . 1.485(2) no C2 C3 . . 1.401(2) no C2 C8 . . 1.458(2) no C3 C4 . . 1.415(2) no C4 C5 . . 1.372(2) no C4 H4 . . .98 no C5 C6 . . 1.390(2) no C5 H5 . . .98 no C6 H6 . . .98 no C9 C10 . . 1.393(2) no C9 C14 . . 1.383(2) no C10 C11 . . 1.398(2) no C10 C15 . . 1.511(2) no C11 C12 . . 1.392(2) no C11 C16 . . 1.489(2) no C12 C13 . . 1.383(2) no C12 H12 . . .98 no C13 C14 . . 1.390(2) no C13 H13 . . .98 no C14 H14 . . .98 no