#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100133.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_2100133 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 103 _journal_page_last 114 _publ_section_title ; Supramolecular structures of 1-phenylethylammonium tartrates ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Turkington, David E.' 'MacLean, Elizabeth J.' 'Lough, Alan J.' 'Ferguson, George' 'Glidewell, Christopher' _chemical_formula_moiety 'C8 H12 N, C4 H5 O6' _chemical_formula_sum 'C12 H17 N O6' _chemical_formula_weight 271.27 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.3425(2) _cell_length_b 13.9448(3) _cell_length_c 7.5021(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.6599(14) _cell_angle_gamma 90.00 _cell_volume 632.25(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.425 _diffrn_ambient_temperature 150.0(10) 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 0.2960(2) 0.42472(12) 0.49188(18) 0.0220(3) Uani d . 1 . . O O2 -0.0698(2) 0.42427(12) 0.34959(19) 0.0221(3) Uani d . 1 . . O O3 0.2124(2) 0.37822(11) -0.21678(19) 0.0212(3) Uani d . 1 . . O O4 0.5036(2) 0.47083(12) -0.0727(2) 0.0244(3) Uani d . 1 . . O O5 -0.0345(2) 0.47002(12) 0.02165(18) 0.0235(3) Uani d . 1 . . O O6 0.2191(3) 0.29349(10) 0.1013(2) 0.0244(3) Uani d . 1 . . O C1 0.1254(3) 0.43361(14) 0.3506(2) 0.0166(4) Uani d . 1 . . C C2 0.1674(3) 0.46078(15) 0.1664(2) 0.0162(4) Uani d . 1 . . C C3 0.3147(3) 0.38611(14) 0.1132(3) 0.0176(4) Uani d . 1 . . C C4 0.3549(3) 0.41584(14) -0.0696(2) 0.0167(4) Uani d . 1 . . C N1 0.7490(3) 0.49259(12) 0.6287(2) 0.0186(3) Uani d . 1 . . N C11 0.6050(3) 0.64562(14) 0.4699(3) 0.0205(4) Uani d . 1 . . C C12 0.6329(4) 0.63511(16) 0.2939(3) 0.0238(4) Uani d . 1 . . C C13 0.4879(4) 0.67869(17) 0.1382(3) 0.0281(5) Uani d . 1 . . C C14 0.3139(4) 0.73371(16) 0.1562(4) 0.0313(5) Uani d . 1 . . C C15 0.2835(4) 0.74412(17) 0.3315(4) 0.0314(5) Uani d . 1 . . C C16 0.4288(4) 0.70078(15) 0.4866(3) 0.0256(5) Uani d . 1 . . C C17 0.7625(3) 0.60055(15) 0.6422(3) 0.0201(4) Uani d . 1 . . C C18 1.0021(4) 0.63048(16) 0.6751(3) 0.0256(5) Uani d . 1 . . C H3 0.2491 0.3916 -0.3125 0.032 Uiso calc R 1 . . H H5 -0.1403 0.4600 0.0647 0.035 Uiso calc R 1 . . H H6 0.1607 0.2789 -0.0115 0.037 Uiso calc R 1 . . H H2 0.2454 0.5240 0.1836 0.019 Uiso calc R 1 . . H H3A 0.4605 0.3850 0.2135 0.021 Uiso calc R 1 . . H H1A 0.6047 0.4741 0.5963 0.028 Uiso calc R 1 . . H H1B 0.8238 0.4665 0.7413 0.028 Uiso calc R 1 . . H H1C 0.8102 0.4721 0.5403 0.028 Uiso calc R 1 . . H H12 0.7523 0.5978 0.2802 0.029 Uiso calc R 1 . . H H13 0.5082 0.6707 0.0187 0.034 Uiso calc R 1 . . H H14 0.2159 0.7642 0.0498 0.038 Uiso calc R 1 . . H H15 0.1631 0.7810 0.3446 0.038 Uiso calc R 1 . . H H16 0.4080 0.7088 0.6059 0.031 Uiso calc R 1 . . H H17 0.7172 0.6208 0.7532 0.024 Uiso calc R 1 . . H H18A 1.0502 0.6107 0.5682 0.038 Uiso calc R 1 . . H H18B 1.0959 0.5997 0.7891 0.038 Uiso calc R 1 . . H H18C 1.0145 0.7003 0.6893 0.038 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 0.0191(7) 0.0337(7) 0.0131(6) -0.0020(6) 0.0049(5) 0.0015(6) O2 0.0191(7) 0.0332(7) 0.0165(6) 0.0014(6) 0.0091(5) 0.0010(6) O3 0.0209(7) 0.0307(8) 0.0131(6) -0.0044(6) 0.0069(5) 0.0007(6) O4 0.0218(7) 0.0331(8) 0.0200(7) -0.0061(6) 0.0089(6) -0.0010(6) O5 0.0148(7) 0.0407(8) 0.0149(7) 0.0045(6) 0.0045(5) 0.0055(6) O6 0.0350(9) 0.0202(7) 0.0205(7) -0.0021(6) 0.0120(7) 0.0011(6) C1 0.0197(9) 0.0180(9) 0.0132(8) 0.0002(7) 0.0067(7) -0.0012(8) C2 0.0152(8) 0.0213(9) 0.0121(8) -0.0001(7) 0.0043(7) 0.0017(7) C3 0.0166(9) 0.0223(9) 0.0150(9) 0.0008(8) 0.0065(7) 0.0009(8) C4 0.0150(8) 0.0218(9) 0.0140(8) 0.0024(8) 0.0053(7) 0.0011(8) N1 0.0166(8) 0.0219(8) 0.0179(8) 0.0001(7) 0.0062(6) 0.0023(7) C11 0.0181(10) 0.0183(9) 0.0248(10) -0.0015(7) 0.0064(8) 0.0010(8) C12 0.0222(10) 0.0249(10) 0.0246(10) -0.0002(8) 0.0074(8) 0.0034(8) C13 0.0289(11) 0.0284(11) 0.0241(10) -0.0057(9) 0.0038(9) 0.0047(10) C14 0.0237(11) 0.0249(11) 0.0377(12) -0.0029(10) -0.0018(9) 0.0103(10) C15 0.0215(11) 0.0227(10) 0.0462(13) 0.0045(9) 0.0045(10) 0.0012(10) C16 0.0208(10) 0.0229(11) 0.0327(11) -0.0006(8) 0.0074(9) -0.0038(9) C17 0.0205(10) 0.0201(10) 0.0203(10) 0.0005(8) 0.0070(8) -0.0014(8) C18 0.0206(10) 0.0278(11) 0.0261(10) -0.0030(8) 0.0035(8) -0.0020(9) 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 C1 . 1.270(2) no O2 C1 . 1.243(2) no O3 C4 . 1.306(2) no O3 H3 . 0.84 no O4 C4 . 1.221(2) no O5 C2 . 1.411(2) no O5 H5 . 0.84 no O6 C3 . 1.418(2) no O6 H6 . 0.84 no C1 C2 . 1.532(2) no C2 C3 . 1.531(3) no C2 H2 . 1.00 no C3 C4 . 1.526(3) no C3 H3A . 1.00 no N1 C17 . 1.510(3) no N1 H1A . 0.91 no N1 H1B . 0.91 no N1 H1C . 0.91 no C11 C12 . 1.392(3) no C11 C16 . 1.393(3) no C11 C17 . 1.510(3) no C12 C13 . 1.389(3) no C12 H12 . 0.95 no C13 C14 . 1.384(3) no C13 H13 . 0.95 no C14 C15 . 1.393(4) no C14 H14 . 0.95 no C15 C16 . 1.385(3) no C15 H15 . 0.95 no C16 H16 . 0.95 no C17 C18 . 1.522(3) no C17 H17 . 1.00 no C18 H18A . 0.98 no C18 H18B . 0.98 no C18 H18C . 0.98 no _cod_database_code 2100133