#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200436.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_2200436 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o754 _journal_page_last o756 _publ_section_title ; Bis(D-phenylglycinium) sulfate monohydrate ; _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 'Srinivasan, N.' 'Sridhar, B.' 'Rajaram, R. K.' _chemical_name_common 'Bis(D-phenylglycinium)sulfate monohydrate' _chemical_formula_moiety '2C8 H10 N O2 1+, S O4 2-, H2 O' _chemical_formula_sum 'C16 H22 N2 O9 S' _chemical_formula_weight 418.42 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.3201(12) _cell_length_b 5.9377(15) _cell_length_c 14.2908(16) _cell_angle_alpha 90.000(14) _cell_angle_beta 111.369(10) _cell_angle_gamma 90.000(13) _cell_volume 973.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.427 _exptl_crystal_density_meas 1.429 _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 S1 .81961(7) .97758(17) .74803(6) .0317(3) Uani d . 1 . . S O1A .7916(3) .8243(8) .6634(2) .0597(10) Uani d . 1 . . O O1B .8547(3) 1.1969(6) .7224(3) .0544(9) Uani d . 1 . . O O1C .9136(2) .8889(6) .8370(2) .0426(7) Uani d . 1 . . O O1D .7121(2) 1.0069(5) .77330(19) .0384(7) Uani d . 1 . . O O1 .8619(3) .2951(6) -.0271(2) .0485(8) Uani d . 1 . . O O2 .6907(2) .3879(7) -.1440(2) .0506(8) Uani d . 1 . . O H2 .6968 .2634 -.1665 .076 Uiso calc R 1 . . H C11 .7837(3) .4299(8) -.0651(3) .0373(10) Uani d . 1 . . C C12 .7852(3) .6639(8) -.0240(3) .0352(9) Uani d . 1 . . C H12 .7530 .7681 -.0806 .042 Uiso calc R 1 . . H N11 .9091(3) .7255(7) .0319(3) .0414(8) Uani d . 1 . . N H11A .9127 .8634 .0573 .062 Uiso calc R 1 . . H H11B .9481 .7222 -.0097 .062 Uiso calc R 1 . . H H11C .9408 .6277 .0816 .062 Uiso calc R 1 . . H C13 .7140(3) .6849(8) .0432(3) .0351(9) Uani d . 1 . . C C14 .6449(4) .8740(9) .0342(4) .0524(11) Uani d . 1 . . C H14 .6413 .9842 -.0131 .063 Uiso calc R 1 . . H C15 .5812(4) .8982(12) .0960(5) .0706(17) Uani d . 1 . . C H15 .5338 1.0237 .0893 .085 Uiso calc R 1 . . H C16 .5878(4) .7371(13) .1672(4) .0649(17) Uani d . 1 . . C H16 .5460 .7551 .2094 .078 Uiso calc R 1 . . H C17 .6557(4) .5509(13) .1756(4) .0649(16) Uani d . 1 . . C H17 .6592 .4412 .2231 .078 Uiso calc R 1 . . H C18 .7193(4) .5241(10) .1142(3) .0510(13) Uani d . 1 . . C H18 .7658 .3972 .1208 .061 Uiso calc R 1 . . H OW1 .0318(3) .5103(7) .8120(3) .0501(8) Uani d . 1 . . O HW1 -.030(6) .419(14) .773(5) .08(2) Uiso d . 1 . . H HW2 -.005(6) .612(17) .829(5) .09(3) Uiso d . 1 . . H O3 .5245(3) .6447(6) .4267(2) .0465(8) Uani d . 1 . . O O4 .4780(2) .3180(7) .3419(2) .0491(8) Uani d . 1 . . O H4 .4195 .3858 .3064 .074 Uiso calc R 1 . . H C21 .5420(3) .4508(8) .4145(3) .0347(9) Uani d . 1 . . C C22 .6484(3) .3243(7) .4858(2) .0296(8) Uani d . 1 . . C H22 .6266 .1665 .4887 .036 Uiso calc R 1 . . H N21 .6792(2) .4244(6) .5883(2) .0345(8) Uani d . 1 . . N H21A .6180 .4159 .6071 .052 Uiso calc R 1 . . H H21B .6993 .5680 .5869 .052 Uiso calc R 1 . . H H21C .7387 .3488 .6317 .052 Uiso calc R 1 . . H C23 .7482(3) .3319(8) .4479(3) .0331(8) Uani d . 1 . . C C24 .7621(4) .1522(9) .3928(3) .0461(10) Uani d . 1 . . C H24 .7136 .0276 .3834 .055 Uiso calc R 1 . . H C25 .8476(4) .1540(11) .3512(4) .0580(13) Uani d . 1 . . C H25 .8572 .0310 .3147 .070 Uiso calc R 1 . . H C26 .9190(4) .3433(12) .3648(3) .0563(14) Uani d . 1 . . C H26 .9758 .3477 .3362 .068 Uiso calc R 1 . . H C27 .9058(4) .5224(11) .4201(3) .0548(14) Uani d . 1 . . C H27 .9546 .6467 .4299 .066 Uiso calc R 1 . . H C28 .8195(3) .5195(9) .4617(3) .0439(11) Uani d . 1 . . C H28 .8099 .6422 .4984 .053 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 S1 .0309(4) .0326(5) .0258(4) .0008(4) .0034(3) -.0018(4) O1A .0614(19) .072(2) .0495(18) -.014(2) .0249(16) -.026(2) O1B .0408(15) .050(2) .0562(18) -.0052(15) -.0017(14) .0155(17) O1C .0360(13) .0475(17) .0379(14) .0128(14) .0058(11) .0084(14) O1D .0274(12) .0449(18) .0343(12) -.0043(13) .0010(10) -.0141(14) O1 .0356(14) .052(2) .0464(16) .0065(14) .0012(12) -.0110(15) O2 .0347(14) .057(2) .0454(16) .0087(15) -.0024(12) -.0173(16) C11 .0282(17) .054(3) .0301(17) .0003(18) .0110(14) -.0067(18) C12 .0310(18) .043(2) .0291(17) -.0008(18) .0086(14) .0014(18) N11 .0346(17) .044(2) .0471(18) -.0116(16) .0167(14) -.0114(18) C13 .0288(17) .041(2) .0327(17) .0006(17) .0082(14) -.0034(17) C14 .048(2) .043(3) .068(3) .013(2) .024(2) .007(3) C15 .048(3) .074(4) .095(4) .023(3) .032(3) -.006(4) C16 .044(2) .103(5) .053(3) .009(3) .024(2) -.009(3) C17 .062(3) .090(5) .049(2) .018(3) .028(2) .017(3) C18 .051(2) .059(4) .047(2) .017(2) .024(2) .009(2) OW1 .0441(16) .052(2) .0509(17) .0055(17) .0132(14) .0097(17) O3 .0408(15) .0454(19) .0465(16) .0071(15) .0077(12) -.0034(15) O4 .0352(14) .056(2) .0389(15) .0081(15) -.0067(12) -.0056(15) C21 .0265(16) .047(3) .0301(17) .0017(18) .0100(14) .0019(18) C22 .0255(15) .0303(19) .0283(16) -.0032(15) .0042(13) -.0027(15) N21 .0310(14) .040(2) .0289(14) .0008(13) .0071(12) .0003(13) C23 .0268(16) .040(2) .0265(16) .0061(16) .0025(13) .0036(16) C24 .047(2) .042(2) .049(2) .002(2) .0172(19) -.004(2) C25 .058(3) .064(3) .060(3) .015(3) .031(2) -.009(3) C26 .040(2) .088(4) .045(2) .010(3) .0211(19) .000(3) C27 .037(2) .074(4) .052(2) -.012(2) .0149(19) -.001(3) C28 .041(2) .050(3) .041(2) -.003(2) .0144(17) -.004(2) 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 S1 O1A . 1.451(4) yes S1 O1B . 1.460(4) yes S1 O1C . 1.470(3) yes S1 O1D . 1.505(3) yes O1 C11 . 1.218(5) yes O2 C11 . 1.305(5) yes O2 H2 . .8200 ? C11 C12 . 1.506(6) ? C12 N11 . 1.488(5) ? C12 C13 . 1.523(5) ? C12 H12 . .9800 ? N11 H11A . .8900 ? N11 H11B . .8900 ? N11 H11C . .8900 ? C13 C18 . 1.376(7) ? C13 C14 . 1.387(7) ? C14 C15 . 1.386(7) ? C14 H14 . .9300 ? C15 C16 . 1.377(9) ? C15 H15 . .9300 ? C16 C17 . 1.366(9) ? C16 H16 . .9300 ? C17 C18 . 1.383(6) ? C17 H17 . .9300 ? C18 H18 . .9300 ? OW1 HW1 . .94(8) ? OW1 HW2 . .84(9) ? O3 C21 . 1.196(6) yes O4 C21 . 1.312(5) yes O4 H4 . .8200 ? C21 C22 . 1.533(5) ? C22 N21 . 1.495(5) ? C22 C23 . 1.514(5) ? C22 H22 . .9800 ? N21 H21A . .8900 ? N21 H21B . .8900 ? N21 H21C . .8900 ? C23 C24 . 1.374(6) ? C23 C28 . 1.388(6) ? C24 C25 . 1.385(6) ? C24 H24 . .9300 ? C25 C26 . 1.396(9) ? C25 H25 . .9300 ? C26 C27 . 1.369(8) ? C26 H26 . .9300 ? C27 C28 . 1.394(6) ? C27 H27 . .9300 ? C28 H28 . .9300 ? _cod_database_code 2200436