#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012961.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_2012961 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o558 _journal_page_last o559 _publ_section_title ; The stable inner salt 2,2-dimorpholino-2-ethylium-1-dithioate ; loop_ _publ_author_name 'Fujihara, Takashi' 'Ohba, Takeshi' 'Nagasawa, Akira' 'Nakayama, Juzo' 'Yoza, Kenji' _chemical_formula_moiety 'C10 H16 N2 O2 S2' _chemical_formula_sum 'C10 H16 N2 O2 S2' _chemical_formula_iupac 'C10 H16 N2 O2 S2' _chemical_formula_weight 260.37 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.9910(10) _cell_length_b 10.6330(10) _cell_length_c 15.0640(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2401.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.441 _diffrn_ambient_temperature 100 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 0.28498(11) 0.25376(18) 0.60986(12) 0.0159(3) Uani d . 1 . . C C2 0.34088(12) 0.37232(18) 0.61439(12) 0.0184(3) Uani d . 1 . . C C3 0.27008(12) 0.43506(18) 0.74512(12) 0.0182(3) Uani d . 1 . . C C4 0.21124(11) 0.31897(18) 0.74779(11) 0.0155(3) Uani d . 1 . . C C5 0.03496(11) 0.18953(17) 0.74419(11) 0.0150(3) Uani d . 1 . . C C6 -0.02966(11) 0.07980(17) 0.73417(12) 0.0173(3) Uani d . 1 . . C C7 -0.10195(12) 0.17133(18) 0.61357(12) 0.0180(3) Uani d . 1 . . C C8 -0.04234(11) 0.28616(17) 0.61723(11) 0.0152(3) Uani d . 1 . . C C9 0.12116(10) 0.26882(15) 0.61460(11) 0.0123(3) Uani d . 1 . . C C10 0.11938(11) 0.28218(17) 0.51480(11) 0.0143(3) Uani d . 1 . . C H1 0.2742(14) 0.227(2) 0.5522(14) 0.021(5) Uiso d . 1 . . H H2 0.3135(14) 0.185(2) 0.6370(14) 0.020(5) Uiso d . 1 . . H H3 0.3134(13) 0.436(2) 0.5805(14) 0.014(5) Uiso d . 1 . . H H4 0.4001(15) 0.355(2) 0.5881(15) 0.026(6) Uiso d . 1 . . H H5 0.2389(14) 0.502(2) 0.7132(13) 0.019(5) Uiso d . 1 . . H H6 0.2835(15) 0.462(2) 0.8058(15) 0.025(6) Uiso d . 1 . . H H7 0.1528(14) 0.344(2) 0.7705(13) 0.016(5) Uiso d . 1 . . H H8 0.2365(14) 0.259(2) 0.7810(14) 0.020(5) Uiso d . 1 . . H H9 0.0137(13) 0.2501(19) 0.7867(13) 0.013(5) Uiso d . 1 . . H H10 0.0908(14) 0.1548(19) 0.7617(13) 0.012(5) Uiso d . 1 . . H H11 -0.0422(14) 0.041(2) 0.7942(15) 0.024(6) Uiso d . 1 . . H H12 -0.0059(14) 0.020(2) 0.6965(13) 0.017(5) Uiso d . 1 . . H H13 -0.1599(16) 0.196(2) 0.5918(15) 0.030(6) Uiso d . 1 . . H H14 -0.0772(13) 0.112(2) 0.5741(14) 0.016(5) Uiso d . 1 . . H H15 -0.0677(13) 0.3493(19) 0.6544(13) 0.010(5) Uiso d . 1 . . H H16 -0.0333(14) 0.322(2) 0.5580(14) 0.019(5) Uiso d . 1 . . H N1 0.19925(9) 0.27269(14) 0.65624(9) 0.0133(3) Uani d . 1 . . N N2 0.04439(9) 0.25281(14) 0.65719(9) 0.0127(3) Uani d . 1 . . N O1 0.35417(8) 0.41056(13) 0.70414(8) 0.0192(3) Uani d . 1 . . O O2 -0.11381(8) 0.11813(12) 0.69987(8) 0.0173(3) Uani d . 1 . . O S1 0.10528(3) 0.14676(4) 0.46107(3) 0.02035(12) Uani d . 1 . . S S2 0.13231(3) 0.42912(5) 0.47783(3) 0.02289(12) Uani d . 1 . . S 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 C1 0.0123(7) 0.0191(9) 0.0164(8) 0.0007(6) 0.0033(6) 0.0008(6) C2 0.0152(8) 0.0235(9) 0.0166(8) -0.0028(7) 0.0024(6) 0.0047(7) C3 0.0155(8) 0.0188(9) 0.0202(8) -0.0013(7) -0.0003(6) -0.0027(7) C4 0.0147(8) 0.0216(9) 0.0102(7) -0.0008(7) -0.0015(6) -0.0016(6) C5 0.0150(8) 0.0186(8) 0.0113(7) 0.0001(6) 0.0000(6) 0.0036(6) C6 0.0139(8) 0.0163(8) 0.0218(8) 0.0003(6) 0.0004(6) 0.0033(7) C7 0.0145(8) 0.0241(9) 0.0154(8) -0.0008(7) -0.0018(6) -0.0002(7) C8 0.0123(7) 0.0180(8) 0.0154(8) 0.0034(6) -0.0013(6) 0.0012(6) C9 0.0137(7) 0.0103(7) 0.0128(7) 0.0011(6) 0.0007(6) 0.0005(6) C10 0.0141(7) 0.0175(8) 0.0112(7) 0.0010(6) 0.0009(6) 0.0028(6) N1 0.0122(6) 0.0161(7) 0.0115(6) -0.0010(5) 0.0018(5) -0.0008(5) N2 0.0126(6) 0.0154(7) 0.0103(6) 0.0001(5) 0.0001(5) 0.0016(5) O1 0.0129(6) 0.0242(7) 0.0204(6) -0.0032(5) 0.0000(5) -0.0005(5) O2 0.0120(5) 0.0211(6) 0.0188(6) -0.0012(5) 0.0014(5) 0.0019(5) S1 0.0297(2) 0.0196(2) 0.01174(19) 0.00058(18) -0.00091(16) -0.00211(15) S2 0.0296(2) 0.0186(2) 0.0205(2) -0.00104(18) 0.00022(18) 0.00820(17) 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 C1 N1 . 1.476(2) yes C1 C2 . 1.515(3) no C1 H1 . 0.93(2) no C1 H2 . 0.94(2) no C2 O1 . 1.426(2) no C2 H3 . 0.94(2) no C2 H4 . 0.99(2) no C3 O1 . 1.428(2) no C3 C4 . 1.518(3) no C3 H5 . 0.98(2) no C3 H6 . 0.98(2) no C4 N1 . 1.475(2) yes C4 H7 . 0.98(2) no C4 H8 . 0.89(2) no C5 N2 . 1.480(2) yes C5 C6 . 1.524(2) no C5 H9 . 0.96(2) no C5 H10 . 0.95(2) no C6 O2 . 1.423(2) no C6 H11 . 1.01(2) no C6 H12 . 0.92(2) no C7 O2 . 1.429(2) no C7 C8 . 1.514(3) no C7 H13 . 0.96(2) no C7 H14 . 0.94(2) no C8 N2 . 1.476(2) yes C8 H15 . 0.95(2) no C8 H16 . 0.98(2) no C9 N2 . 1.328(2) yes C9 N1 . 1.329(2) yes C9 C10 . 1.510(2) yes C10 S1 . 1.6653(18) yes C10 S2 . 1.6699(18) yes