#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011249.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_2011249 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e353 _journal_page_last e353 _publ_section_title ; Bis(2-carboxyanilinium) sulfate monohydrate ; _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 'Slouf, Miroslav' _chemical_name_common 'bis(2-carboxybenzeneammonium) sulfate monohydrate' _chemical_formula_moiety '2C7 H8 O2 N1 1+, S O4 2-, H2 O' _chemical_formula_sum 'C14 H18 N2 O9 S' _chemical_formula_iupac '2C7 H8 O2 N1 1+, S O4 2-, H2 O' _chemical_formula_weight 390.36 _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 11.0632(5) _cell_length_b 15.8711(9) _cell_length_c 9.9597(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.559(3) _cell_angle_gamma 90.00 _cell_volume 1733.58(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.496 _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 .61258(7) .12301(5) .13576(8) .0508(3) Uani d . 1 . . S O2 .4935(2) .13613(16) .1788(3) .0727(7) Uani d . 1 . . O O3 .6336(3) .03399(16) .1147(3) .0832(8) Uani d . 1 . . O O4 .6195(3) .16539(18) .0079(3) .0827(8) Uani d . 1 . . O O5 .7048(3) .1531(3) .2391(4) .1482(18) Uani d . 1 . . O O6 .8219(2) .24805(19) -.0659(3) .0612(6) Uani d . 1 . . O C11 .1430(2) -.0294(2) .2431(3) .0463(7) Uani d . 1 . . C C12 .2197(3) .0148(2) .1677(3) .0465(7) Uani d . 1 . . C C13 .1764(3) .0813(2) .0864(4) .0581(9) Uani d . 1 . . C C14 .0557(3) .1055(3) .0798(4) .0663(10) Uani d . 1 . . C C15 -.0217(3) .0627(3) .1534(4) .0656(10) Uani d . 1 . . C C16 .0216(3) -.0041(2) .2336(4) .0573(9) Uani d . 1 . . C C17 .1887(3) -.0993(2) .3360(3) .0525(8) Uani d . 1 . . C O11 .1025(2) -.14037(19) .3863(3) .0725(8) Uani d . 1 . . O O12 .2955(2) -.11612(18) .3630(3) .0747(8) Uani d . 1 . . O N18 .3481(2) -.00793(18) .1702(3) .0506(7) Uani d . 1 . . N H18A .3585 -.0332 .0928 .095(14) Uiso calc R 1 . . H H18B .3702 -.0428 .2391 .084(13) Uiso calc R 1 . . H H18C .3937 .0384 .1801 .094(15) Uiso calc R 1 . . H C21 .7094(3) -.1406(2) .5066(3) .0480(7) Uani d . 1 . . C C22 .6331(2) -.1936(2) .5688(3) .0470(7) Uani d . 1 . . C C23 .6796(3) -.2570(3) .6547(3) .0625(9) Uani d . 1 . . C C24 .8038(3) -.2680(3) .6814(4) .0682(10) Uani d . 1 . . C C25 .8818(3) -.2160(3) .6244(3) .0627(10) Uani d . 1 . . C C26 .8351(3) -.1527(2) .5372(3) .0562(8) Uani d . 1 . . C C27 .6605(3) -.0753(2) .4079(4) .0631(9) Uani d D 1 . . C O21 .5535(2) -.0589(2) .3818(3) .0887(9) Uani d D 1 . . O O22 .7432(3) -.0378(2) .3496(4) .1182(14) Uani d D 1 . . O N28 .5005(2) -.1836(2) .5471(3) .0537(7) Uani d . 1 . . N H28A .4660 -.2323 .5197 .080(13) Uiso calc R 1 . . H H28B .4804 -.1445 .4840 .082(13) Uiso calc R 1 . . H H28C .4746 -.1678 .6241 .084(13) Uiso calc R 1 . . H H13 .228(3) .110(2) .036(3) .056(9) Uiso d . 1 . . H H14 .022(4) .151(3) .021(4) .093(13) Uiso d . 1 . . H H15 -.104(3) .078(2) .148(3) .068(10) Uiso d . 1 . . H H16 -.032(3) -.034(2) .286(3) .066(10) Uiso d . 1 . . H H23 .623(3) -.291(3) .692(4) .081(12) Uiso d . 1 . . H H24 .839(4) -.309(3) .739(4) .084(12) Uiso d . 1 . . H H25 .971(3) -.223(2) .642(3) .067(10) Uiso d . 1 . . H H26 .889(3) -.116(2) .493(4) .071(10) Uiso d . 1 . . H H61 .787(4) .275(3) -.132(5) .090(16) Uiso d . 1 . . H H62 .767(4) .218(3) -.037(4) .094(16) Uiso d . 1 . . H H11 .138(5) -.178(4) .452(6) .13(2) Uiso d . 1 . . H H22 .702(6) -.008(3) .282(4) .19(3) Uiso d D 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 .0481(5) .0607(5) .0458(4) .0003(4) .0142(3) -.0025(4) O2 .0680(16) .0726(17) .0866(17) .0057(12) .0442(13) -.0027(13) O3 .109(2) .0586(16) .0912(19) .0204(15) .0488(16) .0033(14) O4 .0908(19) .088(2) .0784(17) .0126(15) .0433(14) .0290(15) O5 .091(2) .224(5) .116(3) .012(3) -.034(2) -.087(3) O6 .0485(14) .0712(17) .0652(16) .0010(13) .0125(12) .0033(13) C11 .0341(15) .057(2) .0484(16) -.0035(13) .0064(12) -.0053(14) C12 .0366(15) .057(2) .0464(16) .0000(13) .0084(12) -.0067(14) C13 .051(2) .063(2) .061(2) -.0042(16) .0120(16) .0022(17) C14 .051(2) .069(3) .078(2) .0075(17) .0048(17) .010(2) C15 .0387(19) .075(3) .083(3) .0073(17) .0077(17) .001(2) C16 .0358(17) .073(2) .064(2) -.0035(16) .0102(15) -.0029(18) C17 .0386(17) .064(2) .0555(18) -.0034(14) .0078(13) -.0003(15) O11 .0421(13) .092(2) .0850(18) -.0050(12) .0149(12) .0282(15) O12 .0386(13) .091(2) .0938(19) .0009(12) .0067(11) .0306(15) N18 .0391(14) .0629(18) .0517(16) .0002(13) .0129(11) -.0070(14) C21 .0403(16) .062(2) .0432(15) .0032(14) .0110(12) -.0059(14) C22 .0386(16) .064(2) .0394(15) .0012(14) .0086(12) -.0053(14) C23 .058(2) .078(3) .053(2) .0054(19) .0149(16) .0129(18) C24 .063(2) .084(3) .057(2) .021(2) .0078(17) .011(2) C25 .0440(19) .089(3) .0545(19) .0125(18) .0042(15) -.0063(19) C26 .0440(18) .071(2) .0555(19) .0005(16) .0137(15) -.0061(17) C27 .046(2) .080(3) .068(2) .0088(17) .0208(16) .0173(18) O21 .0474(15) .124(3) .096(2) .0121(14) .0157(13) .0491(18) O22 .0615(18) .127(3) .177(3) .0306(18) .058(2) .095(3) N28 .0423(14) .074(2) .0470(15) .0002(14) .0140(11) .0002(15) 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 O5 . 1.432(3) ? S1 O4 . 1.451(2) ? S1 O3 . 1.451(3) ? S1 O2 . 1.453(2) ? O6 H61 . .84(5) ? O6 H62 . .85(5) ? C11 C16 . 1.393(4) ? C11 C12 . 1.394(4) ? C11 C17 . 1.490(4) ? C12 C13 . 1.378(5) ? C12 N18 . 1.462(4) ? C13 C14 . 1.382(5) ? C13 H13 . .93(3) ? C14 C15 . 1.378(5) ? C14 H14 . .97(4) ? C15 C16 . 1.374(5) ? C15 H15 . .93(4) ? C16 H16 . .97(4) ? C17 O12 . 1.207(4) ? C17 O11 . 1.308(4) ? O11 H11 . .93(6) ? N18 H18A . .8900 ? N18 H18B . .8900 ? N18 H18C . .8900 ? C21 C22 . 1.393(4) ? C21 C26 . 1.398(4) ? C21 C27 . 1.481(5) ? C22 C23 . 1.376(5) ? C22 N28 . 1.462(4) ? C23 C24 . 1.377(5) ? C23 H23 . .94(4) ? C24 C25 . 1.370(5) ? C24 H24 . .92(4) ? C25 C26 . 1.383(5) ? C25 H25 . .98(3) ? C26 H26 . .98(4) ? C27 O21 . 1.206(4) ? C27 O22 . 1.292(4) ? O22 H22 . .90(2) ? N28 H28A . .8900 ? N28 H28B . .8900 ? N28 H28C . .8900 ? _cod_database_code 2011249