#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011355.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_2011355 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e416 _journal_page_last e417 _publ_section_title ; L-Kynureninium sulfate dihydrate ; loop_ _publ_author_name 'Okabe, Nobuo' 'Eguchi, Yoko' 'Miura, Junko' 'Akiko, Shimosaki' _chemical_formula_sum 'C10 H18 N2 O9 S' _chemical_formula_iupac 'C10 H14 N2 O3 2+, S O4 2-, 2H2 O' _chemical_formula_weight 342.32 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 11.353(5) _cell_length_b 22.134(5) _cell_length_c 5.897(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1481.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.534 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 S .11570(10) .10868(7) .0645(3) .0328(4) Uani d . 1.00 . . S O1 .3674(4) .0657(2) .4722(7) .0440(10) Uani d . 1.00 . . O O2 .5063(4) .2318(2) .9046(9) .0530(10) Uani d . 1.00 . . O O3 .3324(4) .2748(2) .8345(9) .0530(10) Uani d . 1.00 . . O O4 .1080(4) .1037(2) .3108(7) .0420(10) Uani d . 1.00 . . O O5 .1170(5) .1721(2) -.0005(8) .0570(10) Uani d . 1.00 . . O O6 .0108(4) .0798(2) -.0396(9) .059(2) Uani d . 1.00 . . O O7 .2182(4) .0787(2) -.0293(9) .053(2) Uani d . 1.00 . . O O8 .7406(5) .2143(2) .6611(9) .065(2) Uani d . 1.00 . . O O9 .9181(8) .1402(5) .5880(10) .168(4) Uani d . 1.00 . . O N1 .3908(5) -.0003(2) .0929(8) .0290(10) Uani d . 1.00 . . N N2 .2493(4) .1814(2) .6008(9) .0300(10) Uani d . 1.00 . . N C1 .5284(5) .0801(2) .2230(10) .0290(10) Uani d . 1.00 . . C C2 .5027(5) .0335(2) .0710(10) .0280(10) Uani d . 1.00 . . C C3 .5777(6) .0176(3) -.0980(10) .039(2) Uani d . 1.00 . . C C4 .6861(6) .0476(3) -.1180(10) .046(2) Uani d . 1.00 . . C C5 .7152(5) .0921(3) .0310(10) .045(2) Uani d . 1.00 . . C C6 .6368(5) .1092(3) .1960(10) .037(2) Uani d . 1.00 . . C C7 .4444(5) .0992(3) .4060(10) .0310(10) Uani d . 1.00 . . C C8 .4585(6) .1615(3) .5030(10) .036(2) Uani d . 1.00 . . C C9 .3688(5) .1759(2) .6883(10) .0270(10) Uani d . 1.00 . . C C10 .4004(6) .2341(3) .8165(10) .0320(10) Uani d . 1.00 . . C H1 .5594 -.0150 -.1918 .0440 Uiso calc . 1.00 . . H H2 .7419 .0347 -.2218 .0591 Uiso calc . 1.00 . . H H3 .7892 .1112 .0127 .0633 Uiso calc . 1.00 . . H H4 .6569 .1415 .2949 .0373 Uiso calc . 1.00 . . H H5 .5359 .1668 .5558 .0397 Uiso calc . 1.00 . . H H6 .4464 .1894 .3760 .0397 Uiso calc . 1.00 . . H H7 .3703 .1434 .7935 .0280 Uiso calc . 1.00 . . H H8 .5064 .2873 .8871 .0610 Uiso calc . 1.00 . . H H9 .1954 .1671 .7149 .0327 Uiso calc . 1.00 . . H H10 .2327 .2230 .5731 .0327 Uiso calc . 1.00 . . H H11 .2405 .1588 .4685 .0327 Uiso calc . 1.00 . . H H12 .3892 -.0197 .2445 .0415 Uiso calc . 1.00 . . H H13 .3264 .0253 .0833 .0415 Uiso calc . 1.00 . . H H14 .3874 -.0317 -.0147 .0415 Uiso calc . 1.00 . . H H15 .6970 .2428 .7383 .0610 Uiso calc . 1.00 . . H H16 .8016 .2228 .7087 .0610 Uiso calc . 1.00 . . H H17 .9535 .1831 .5596 .0610 Uiso calc . 1.00 . . H H18 .9376 .1241 .7491 .0610 Uiso calc . 1.00 . . 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 S .0401(9) .0300(7) .0283(7) .0087(8) .0104(8) .0074(7) O1 .046(3) .036(2) .048(3) -.013(2) .018(3) -.012(2) O2 .049(2) .038(2) .072(4) .006(2) -.016(3) -.013(3) O3 .052(3) .040(3) .068(3) .009(2) -.014(3) -.023(3) O4 .052(3) .042(2) .0310(10) -.014(3) .010(3) .003(2) O5 .075(3) .030(2) .065(3) .017(3) .041(3) .011(2) O6 .056(3) .077(4) .045(3) -.015(3) -.011(3) -.007(3) O7 .054(3) .044(3) .060(4) .031(2) .028(3) .015(3) O8 .068(4) .059(3) .069(4) .017(3) .009(3) .012(3) O9 .173(9) .250(10) .076(5) .159(8) .029(6) .063(7) N1 .033(2) .025(2) .029(2) -.001(2) .001(3) -.006(2) N2 .033(2) .023(2) .034(3) -.008(2) .016(2) -.007(2) C1 .030(3) .027(3) .031(3) .000(2) -.002(2) -.002(2) C2 .030(3) .026(3) .029(3) -.001(2) -.003(3) .004(2) C3 .041(3) .041(4) .036(4) -.002(3) .006(3) -.014(3) C4 .038(3) .053(5) .048(5) .001(3) .022(3) -.008(3) C5 .025(3) .052(4) .057(5) -.006(3) .012(3) -.006(3) C6 .033(3) .034(3) .042(3) -.006(3) .002(3) -.005(3) C7 .033(3) .028(3) .032(3) .004(2) -.001(2) -.004(2) C8 .033(3) .032(3) .043(4) -.004(3) .015(3) -.016(3) C9 .037(3) .018(2) .027(3) -.001(3) .008(2) .006(2) C10 .046(3) .029(3) .022(3) -.009(2) .007(3) -.004(2) 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 S O4 . . 1.461(4) yes S O5 . . 1.455(5) yes S O6 . . 1.486(5) yes S O7 . . 1.447(5) yes O1 C7 . . 1.212(8) yes O2 C10 . . 1.309(8) yes O3 C10 . . 1.189(8) yes N1 C2 . . 1.480(8) yes N2 C9 . . 1.458(8) yes C1 C2 . . 1.398(8) yes C1 C6 . . 1.397(9) yes C1 C7 . . 1.500(9) yes C2 C3 . . 1.357(9) yes C3 C4 . . 1.405(10) yes C4 C5 . . 1.360(10) yes C5 C6 . . 1.374(9) yes C7 C8 . . 1.503(9) yes C8 C9 . . 1.527(9) yes C9 C10 . . 1.537(9) yes _cod_database_code 2011355