#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012539.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_2012539 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m150 _journal_page_last m151 _publ_section_title ; The sodium salt of 2-hydroxy-5-nitrobenzylsulfonic acid ; _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 'Chruszcz, Maksymilian' 'Lewinski, Krzysztof' 'sodium 2-hydroxy-5-nitrobenzylsulfonate monohydrate' _chemical_formula_moiety 'C7 H6 N O6 S - , Na + , H2 O' _chemical_formula_sum 'C7 H8 N Na O7 S' _chemical_formula_iupac 'Na (C7 H6 N O6 S) , H2 O' _chemical_formula_weight 273.19 _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 12.49400(10) _cell_length_b 12.0800(3) _cell_length_c 7.1600(3) _cell_angle_alpha 90 _cell_angle_beta 105.2640(10) _cell_angle_gamma 90 _cell_volume 1042.52(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.741 _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 Na .51268(6) .68316(5) -.25367(9) .02991(16) Uani d . 1 . . Na S .63218(3) .57656(3) .22544(5) .02100(10) Uani d . 1 . . S O1 .58125(11) .66148(10) .08673(16) .0334(3) Uani d . 1 . . O O2 .55192(10) .50288(10) .27538(19) .0344(3) Uani d . 1 . . O O3 .70769(10) .62568(11) .39595(15) .0339(3) Uani d . 1 . . O C7 .71423(13) .49101(13) .1142(2) .0241(3) Uani d . 1 . . C H1 .6606(17) .4555(18) .005(3) .033(5) Uiso d . 1 . . H H2 .7453(19) .4345(19) .208(3) .041(6) Uiso d . 1 . . H O4 .68967(9) .58223(11) -.25615(16) .0295(3) Uani d . 1 . . O H5 .698(2) .601(2) -.369(4) .049(7) Uiso d . 1 . . H C2 .78967(12) .59583(13) -.1285(2) .0229(3) Uani d . 1 . . C C1 .80549(12) .55308(12) .0590(2) .0227(3) Uani d . 1 . . C C6 .90826(13) .56561(13) .1910(2) .0260(3) Uani d . 1 . . C H6 .9210(18) .5351(18) .315(3) .036(5) Uiso d . 1 . . H C5 .99296(13) .61849(13) .1342(2) .0271(3) Uani d . 1 . . C C4 .97869(14) .65959(14) -.0513(3) .0311(3) Uani d . 1 . . C H4 1.0387(19) .689(2) -.085(3) .046(6) Uiso d . 1 . . H C3 .87651(13) .64914(14) -.1826(2) .0293(3) Uani d . 1 . . C H3 .8617(17) .6796(18) -.314(3) .036(5) Uiso d . 1 . . H N1 1.10174(12) .62824(13) .2711(2) .0358(3) Uani d . 1 . . N O5 1.11698(13) .58883(14) .4319(2) .0538(4) Uani d . 1 . . O O6 1.17458(12) .67840(15) .2188(3) .0583(4) Uani d . 1 . . O O7 .41280(12) .82522(12) -.1144(2) .0373(3) Uani d . 1 . . O H7 .346(3) .828(3) -.141(4) .072(9) Uiso d . 1 . . H H8 .430(4) .888(4) -.154(6) .124(15) Uiso 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 Na .0338(4) .0292(3) .0269(3) .0001(3) .0083(3) .0027(2) S .02316(18) .02339(18) .01724(16) -.00021(12) .00672(12) .00101(12) O1 .0422(7) .0327(6) .0260(5) .0126(5) .0101(5) .0070(5) O2 .0320(6) .0336(6) .0432(7) -.0068(5) .0200(5) .0000(5) O3 .0387(7) .0440(7) .0190(5) -.0101(5) .0072(5) -.0069(5) C7 .0263(7) .0244(7) .0231(6) .0015(5) .0088(6) .0009(5) O4 .0235(5) .0456(7) .0183(5) -.0036(5) .0037(4) .0023(5) C2 .0207(7) .0263(7) .0213(6) .0018(5) .0048(5) -.0005(5) C1 .0224(7) .0255(7) .0212(6) .0029(5) .0075(5) -.0001(5) C6 .0257(7) .0288(8) .0224(7) .0047(6) .0041(6) .0010(5) C5 .0206(7) .0262(7) .0309(7) .0024(6) .0007(6) -.0027(6) C4 .0250(7) .0310(8) .0378(8) -.0022(6) .0094(7) .0031(6) C3 .0279(8) .0336(8) .0269(7) -.0023(6) .0082(6) .0053(6) N1 .0262(7) .0327(8) .0425(8) .0030(6) -.0015(6) -.0043(6) O5 .0438(8) .0631(10) .0414(8) -.0011(7) -.0121(6) .0073(7) O6 .0259(7) .0713(11) .0701(11) -.0125(7) -.0010(7) .0078(9) O7 .0287(7) .0392(7) .0425(7) .0061(5) .0066(5) .0044(6) 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 Na O1 . 2.3756(13) yes Na O1 4_575 2.4652(13) yes Na O2 3_665 2.3791(14) yes Na O4 . 2.5293(14) yes Na O7 . 2.4804(15) yes Na O7 4_575 2.5573(15) yes Na S 4_575 3.2855(8) no Na Na 4_576 3.9273(6) no Na Na 4_575 3.9273(6) no S C7 . 1.7842(15) yes C7 C1 . 1.502(2) yes S O1 . 1.4529(12) yes S O2 . 1.4541(12) yes S O3 . 1.4582(11) yes S Na 4_576 3.2855(8) no O1 Na 4_576 2.4652(13) no O2 Na 3_665 2.3791(14) no C7 H1 . .98(2) no C7 H2 . .96(2) no O4 C2 . 1.3500(18) no O4 H5 . .87(3) no C2 C3 . 1.401(2) no C2 C1 . 1.403(2) no C1 C6 . 1.388(2) no C6 C5 . 1.386(2) no C6 H6 . .94(2) no C5 C4 . 1.385(2) no N1 C5 . 1.456(2) yes C4 C3 . 1.378(2) no C4 H4 . .92(2) no C3 H3 . .98(2) no N1 O5 . 1.213(2) yes N1 O6 . 1.231(2) yes O7 Na 4_576 2.5573(15) no O7 H7 . .81(3) no O7 H8 . .86(5) no _cod_database_code 2012539