#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006542.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_2006542 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1286 _journal_page_last 1288 _publ_section_title ; An Assessment of Ionic and Hydrogen Bonding in the Crystal Structure of DL-(serine.H^+^)~2~.SO~4~^2-^.H~2~O ; loop_ _publ_author_name 'Zhang, Hong' 'Wang, Ximin ' 'Chang, Xienan ' 'Xiao, Weiqiang ' 'Zhang, Kecong ' 'Teo, Boon K. ' _chemical_formula_sum 'S1 O11 N2 C6 H18' _chemical_formula_iupac '2C3 H8 N O3 1+ , S O4 2- , H2 O' _chemical_formula_weight 326.27 _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 10.597(2) _cell_length_b 21.337(2) _cell_length_c 5.8550(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1323.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.627 _diffrn_ambient_temperature 23.0 _refine_ls_R_factor_obs .0340 _refine_ls_wR_factor_obs .0320 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom S1 .43847(7) .50421(3) .02740(10) .0245 Uij ? ? O1s .3262(2) .54330(10) .0477(4) .0469 Uij ? ? O2s .4090(2) .43780(9) .0662(4) .0358 Uij ? ? O3s .4927(2) .51031(10) -.2054(3) .0328 Uij ? ? O4s .5321(2) .52496(10) .1983(4) .0365 Uij ? ? O1 .1458(2) .69730(10) -.2158(4) .0360 Uij ? ? O2 .0382(2) .76575(9) .0006(4) .0377 Uij ? ? O3 -.1604(2) .65150(10) -.1625(4) .0395 Uij ? ? O4 .2281(2) .31060(10) -.2391(4) .0410 Uij ? ? O5 .1216(2) .23855(9) -.0385(4) .0376 Uij ? ? O6 -.0793(2) .35469(9) -.2031(4) .0345 Uij ? ? N1 .0741(2) .59840(10) .0318(4) .0279 Uij ? ? N2 .1519(2) .40600(10) .0254(4) .0280 Uij ? ? C1 .0765(3) .70890(10) -.0576(5) .0254 Uij ? ? C2 .0181(3) .65960(10) .0943(5) .0258 Uij ? ? C3 -.1255(3) .6585(2) .0692(6) .0347 Uij ? ? C4 .1581(3) .29620(10) -.0880(5) .0263 Uij ? ? C5 .0953(3) .34310(10) .0693(5) .0262 Uij ? ? C6 -.0470(3) .34440(10) .0314(6) .0322 Uij ? ? O1W .7461(5) .5439(3) -.2801(10) .049 Uij ? ? O2W .7540(5) .5382(2) -.1615(8) .036 Uij ? ? H1 .0621 .7985 -.1035 .0952 Uij ? ? H2 .0409 .6703 .2434 .0148 Uij ? ? H3 .0598 .5878 -.1274 .0417 Uij ? ? H4 .0423 .5605 .1248 .0413 Uij ? ? H5 .1502 .5946 .0383 .0360 Uij ? ? H6 -.1601 .6984 .1175 .0449 Uij ? ? H7 -.1531 .6183 .1570 .0266 Uij ? ? H8 -.2024 .6160 -.1880 .0845 Uij ? ? H9 .1366 .2065 -.1393 .0783 Uij ? ? H10 .1096 .3299 .2450 .0238 Uij ? ? H11 .1415 .4200 -.1408 .0840 Uij ? ? H12 .2350 .4082 .0509 .0371 Uij ? ? H13 .0951 .4339 .1471 .0879 Uij ? ? H14 -.0847 .3808 .1167 .0364 Uij ? ? H15 -.0809 .3017 .0590 .0365 Uij ? ? H16 -.0633 .3894 -.2345 .0758 Uij ? ? H17 .7993 .5129 -.2525 .0557 Uij ? ? H18 .6645 .5236 -.2137 .0632 Uij ? ? 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 S1 .0250(4) .0286(4) .0199(3) .0017(3) -.0004(3) .0003(3) O1s .0380(10) .0620(10) .0410(10) .0230(10) .0020(10) .0010(10) O2s .0400(10) .0360(10) .0310(10) -.0090(10) .0000(10) .0070(10) O3s .0350(10) .0410(10) .0220(10) -.0050(10) .0040(10) .0030(10) O4s .0400(10) .0370(10) .0320(10) .0000(10) -.0120(10) -.0100(10) O1 .0380(10) .0370(10) .0330(10) -.0010(10) .0120(10) .0020(10) O2 .0490(10) .0330(10) .0310(10) .0040(10) .0020(10) .0000(10) O3 .0390(10) .0390(10) .0400(10) -.0100(10) -.0150(10) .0060(10) O4 .0390(10) .0440(10) .0400(10) -.0020(10) .0170(10) -.0070(10) O5 .0480(10) .0320(10) .0320(10) -.0020(10) -.0010(10) -.0030(10) O6 .0360(10) .0320(10) .0360(10) .0000(10) -.0110(10) .0000(10) N1 .0280(10) .0320(10) .0240(10) .0050(10) .0010(10) .0050(10) N2 .0250(10) .0350(10) .0240(10) -.0040(10) .0000(10) -.0010(10) C1 .024(2) .0290(10) .022(2) .0010(10) -.0030(10) -.0020(10) C2 .026(2) .035(2) .0160(10) .0010(10) .0010(10) -.0010(10) C3 .025(2) .045(2) .034(2) .0000(10) .003(2) -.004(2) C4 .0240(10) .030(2) .025(2) .0000(10) -.0040(10) -.0010(10) C5 .028(2) .032(2) .0180(10) .0000(10) .0020(10) .0010(10) C6 .025(2) .040(2) .032(2) -.0010(10) .004(2) -.001(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 S1 O1s ? ? 1.457(2) yes S1 O2s ? ? 1.469(2) yes S1 O3s ? ? 1.485(2) yes S1 O4s ? ? 1.477(2) yes O1 C1 ? ? 1.207(3) yes O2 C1 ? ? 1.324(3) yes O2 H1 ? ? .9607 no O3 C3 ? ? 1.414(4) yes O3 H8 ? ? .8909 no O4 C4 ? ? 1.194(4) yes O5 C4 ? ? 1.322(3) yes O5 H9 ? ? .9174 no O6 C6 ? ? 1.432(4) yes O6 H16 ? ? .7819 no N1 C2 ? ? 1.480(4) yes N1 H3 ? ? .9713 no N1 H4 ? ? 1.0320 no N1 H5 ? ? .8122 no N2 C5 ? ? 1.493(3) yes N2 H11 ? ? 1.0244 no N2 H12 ? ? .8940 no N2 H13 ? ? 1.1075 no C1 C2 ? ? 1.510(4) yes C2 C3 ? ? 1.529(4) yes C2 H2 ? ? .9338 no C3 H6 ? ? .9687 no C3 H7 ? ? 1.0420 no C4 C5 ? ? 1.513(4) yes C5 C6 ? ? 1.524(4) yes C5 H10 ? ? 1.0767 no C6 H14 ? ? 1.0052 no C6 H15 ? ? .9942 no O1W O2W ? ? .710(6) no O1W H17 ? ? .8850 no O1W H18 ? ? 1.0425 no O2W H17 ? ? .8970 no O2W H18 ? ? 1.0446 no