#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200501.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_2200501 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o679 _journal_page_last o681 _publ_section_title ; Bis(DL-aspartic acid) sulfate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Srinivasan, N.' 'Sridhar, B.' 'Rajaram, R. K.' _chemical_name_common 'Bis(DL-aspartic acid) sulfate' _chemical_formula_moiety '2C4 H8 N O4 1+, S O4 2-' _chemical_formula_sum 'C8 H16 N2 O12 S' _chemical_formula_iupac '2C4 H8 N O4 1+, S O4 2-' _chemical_formula_weight 364.29 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.774(4) _cell_length_b 5.9697(9) _cell_length_c 14.5276(18) _cell_angle_alpha 90.00 _cell_angle_beta 98.66(2) _cell_angle_gamma 90.00 _cell_volume 1438.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.683 _exptl_crystal_density_meas 1.674 _diffrn_ambient_temperature 293(2) 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 .73852(3) .11327(8) .26890(3) .02349(17) Uani d . 1 . . S O1 .71791(9) .1535(3) .36215(10) .0353(4) Uani d . 1 . . O O2 .72809(11) .3215(3) .21513(11) .0459(4) Uani d . 1 . . O O3 .68580(9) -.0628(3) .22228(10) .0328(4) Uani d . 1 . . O O4 .82218(9) .0354(3) .27733(13) .0476(5) Uani d . 1 . . O O1A .98758(9) .4639(3) .21248(12) .0412(4) Uani d . 1 . . O O1B 1.04825(9) .6711(3) .11540(12) .0475(5) Uani d . 1 . . O H1B 1.0898 .6229 .1460 .071 Uiso calc R 1 . . H C11 .98595(12) .6028(4) .15248(15) .0302(5) Uani d . 1 . . C C12 .90784(11) .7087(4) .10616(14) .0288(4) Uani d . 1 . . C H12 .8922 .6331 .0463 .035 Uiso calc R 1 . . H N11 .84489(10) .6584(3) .16526(14) .0360(5) Uani d . 1 . . N H11A .7982 .7187 .1397 .054 Uiso calc R 1 . . H H11B .8596 .7157 .2218 .054 Uiso calc R 1 . . H H11C .8392 .5107 .1696 .054 Uiso calc R 1 . . H C13 .91137(13) .9605(4) .08663(15) .0340(5) Uani d . 1 . . C H13A .9011 1.0427 .1412 .041 Uiso calc R 1 . . H H13B .9651 .9991 .0750 .041 Uiso calc R 1 . . H C14 .85100(12) 1.0295(4) .00446(15) .0294(5) Uani d . 1 . . C O1C .83116(10) .9103(3) -.06259(12) .0432(4) Uani d . 1 . . O O1D .82279(10) 1.2349(3) .01231(11) .0398(4) Uani d . 1 . . O H1D .7922 1.2675 -.0353 .060 Uiso calc R 1 . . H O2A .52138(10) .5126(3) .25354(12) .0492(5) Uani d . 1 . . O O2B .45700(9) .4946(3) .37783(11) .0410(4) Uani d . 1 . . O H2B .4164 .4785 .3392 .061 Uiso calc R 1 . . H C21 .51934(13) .5317(3) .33496(14) .0298(5) Uani d . 1 . . C C22 .59179(12) .6065(3) .40399(14) .0265(4) Uani d . 1 . . C H22 .6018 .4964 .4545 .032 Uiso calc R 1 . . H N21 .66305(10) .6158(3) .35483(13) .0312(4) Uani d . 1 . . N H21A .7060 .6593 .3944 .047 Uiso calc R 1 . . H H21B .6539 .7130 .3080 .047 Uiso calc R 1 . . H H21C .6720 .4807 .3327 .047 Uiso calc R 1 . . H C23 .57612(12) .8343(4) .44503(15) .0303(5) Uani d . 1 . . C H23A .5695 .9450 .3956 .036 Uiso calc R 1 . . H H23B .5262 .8277 .4710 .036 Uiso calc R 1 . . H C24 .64290(12) .9077(4) .51963(14) .0276(4) Uani d . 1 . . C O2C .70441(9) .8008(3) .54036(10) .0367(4) Uani d . 1 . . O O2D .62699(10) 1.0965(3) .55860(13) .0488(5) Uani d . 1 . . O H2D .6583 1.1135 .6072 .073 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 S .0146(3) .0262(3) .0281(3) -.00044(18) -.00200(18) .00032(19) O1 .0320(8) .0412(9) .0320(8) -.0044(7) .0022(6) -.0036(7) O2 .0594(11) .0364(9) .0379(9) -.0061(8) -.0059(8) .0080(7) O3 .0243(8) .0321(8) .0386(8) -.0021(6) -.0065(6) -.0058(6) O4 .0149(8) .0656(12) .0600(11) .0047(7) -.0016(7) -.0144(9) O1A .0283(8) .0393(9) .0524(10) .0002(7) -.0053(7) .0155(8) O1B .0202(8) .0658(12) .0564(10) .0056(8) .0049(7) .0179(9) C11 .0205(10) .0316(11) .0357(11) .0004(8) -.0044(8) -.0011(9) C12 .0181(9) .0322(11) .0335(10) -.0024(8) -.0042(8) -.0002(9) N11 .0164(8) .0380(11) .0514(11) -.0016(7) -.0015(8) .0085(9) C13 .0264(10) .0325(12) .0404(12) -.0037(9) -.0043(9) .0032(9) C14 .0229(10) .0306(11) .0339(11) -.0032(8) .0018(8) .0049(9) O1C .0426(10) .0412(10) .0414(9) .0004(8) -.0079(7) -.0035(8) O1D .0404(9) .0375(9) .0380(8) .0078(7) -.0050(7) .0008(7) O2A .0439(10) .0662(12) .0348(9) -.0095(9) -.0029(8) -.0100(8) O2B .0246(8) .0567(11) .0387(8) -.0073(8) -.0045(6) -.0031(8) C21 .0292(11) .0232(10) .0342(11) .0001(8) -.0040(8) -.0015(8) C22 .0221(10) .0271(11) .0286(10) .0003(8) -.0020(8) -.0004(8) N21 .0251(9) .0310(10) .0371(10) .0024(7) .0033(7) -.0065(7) C23 .0214(10) .0333(12) .0337(11) .0040(8) -.0036(8) -.0061(9) C24 .0207(10) .0335(11) .0279(10) -.0022(9) .0016(8) -.0016(8) O2C .0256(8) .0434(9) .0373(8) .0078(7) -.0078(6) -.0060(7) O2D .0349(9) .0530(11) .0529(11) .0136(8) -.0116(8) -.0287(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 S O2 . 1.4646(17) ? S O4 . 1.4658(16) ? S O1 . 1.4673(16) ? S O3 . 1.4713(15) ? O1A C11 . 1.200(3) yes O1B C11 . 1.311(3) yes O1B H1B . .8200 ? C11 C12 . 1.518(3) ? C12 N11 . 1.488(3) ? C12 C13 . 1.532(3) ? C12 H12 . .9800 ? N11 H11A . .8900 ? N11 H11B . .8900 ? N11 H11C . .8900 ? C13 C14 . 1.502(3) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 O1C . 1.212(3) yes C14 O1D . 1.325(3) yes O1D H1D . .8200 ? O2A C21 . 1.194(3) yes O2B C21 . 1.314(3) yes O2B H2B . .8200 ? C21 C22 . 1.522(3) ? C22 N21 . 1.483(3) ? C22 C23 . 1.524(3) ? C22 H22 . .9800 ? N21 H21A . .8900 ? N21 H21B . .8900 ? N21 H21C . .8900 ? C23 C24 . 1.502(3) ? C23 H23A . .9700 ? C23 H23B . .9700 ? C24 O2C . 1.212(3) yes C24 O2D . 1.307(3) yes O2D H2D . .8200 ? _cod_database_code 2200501