data_2013737 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m114 _journal_page_last m116 _publ_section_title ; Polymeric sodium 3,5-dicarboxybenzenesulfonate--urea--water (1/1/1) ; loop_ _publ_author_name "Sto\'s, El\.zbieta" 'Lis, Tadeusz' "Videnova-Adrabi\'nska, Veneta" _chemical_formula_moiety 'Na + , C8 H5 O7 S - , C H4 N2 O , H2 O' _chemical_formula_sum 'C9 H11 N2 Na O9 S' _chemical_formula_iupac '[Na (C8 H5 O7 S) (C H4 N2 O)] , H2 O' _chemical_formula_weight 346.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.203(3) _cell_length_b 11.566(4) _cell_length_c 14.534(4) _cell_angle_alpha 90 _cell_angle_beta 91.025(3) _cell_angle_gamma 90 _cell_volume 1378.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.668 _diffrn_ambient_temperature 100 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 0.55261(5) 0.14119(3) 0.33996(2) 0.01129(8) Uani d . 1 . . Na C11 0.39454(11) 0.32400(8) 0.48549(6) 0.01131(14) Uani d . 1 . . C O11 0.46065(10) 0.27266(6) 0.55778(5) 0.01693(14) Uani d . 1 . . O O21 0.40319(10) 0.28866(6) 0.40661(5) 0.01766(14) Uani d . 1 . . O H1 0.510(2) 0.2133(17) 0.5398(13) 0.040(5) Uiso d . 1 . . H C31 0.07506(11) 0.66165(7) 0.37724(6) 0.01051(14) Uani d . 1 . . C O13 -0.01529(9) 0.75239(6) 0.40050(5) 0.01620(14) Uani d . 1 . . O O23 0.08903(9) 0.62891(6) 0.29822(4) 0.01504(13) Uani d . 1 . . O H3 -0.068(2) 0.7691(17) 0.3526(14) 0.049(5) Uiso d . 1 . . H S 0.18594(3) 0.617774(17) 0.733274(13) 0.00813(5) Uani d . 1 . . S O15 0.22703(8) 0.51866(6) 0.79203(4) 0.01152(12) Uani d . 1 . . O O25 0.01749(8) 0.65548(6) 0.74123(4) 0.01208(12) Uani d . 1 . . O O35 0.30261(8) 0.71288(6) 0.74595(4) 0.01284(12) Uani d . 1 . . O C1 0.30668(10) 0.43329(7) 0.50831(6) 0.01002(14) Uani d . 1 . . C C2 0.23757(11) 0.49797(7) 0.43693(6) 0.01028(14) Uani d . 1 . . C C3 0.15327(10) 0.59977(7) 0.45642(6) 0.00932(13) Uani d . 1 . . C C4 0.13727(11) 0.63710(7) 0.54707(6) 0.00964(13) Uani d . 1 . . C C5 0.20716(10) 0.57076(7) 0.61796(5) 0.00874(13) Uani d . 1 . . C C6 0.29193(10) 0.46957(7) 0.59950(6) 0.00981(13) Uani d . 1 . . C H2 0.2439(17) 0.4719(12) 0.3780(10) 0.018(3) Uiso d . 1 . . H H4 0.0806(17) 0.7070(13) 0.5596(10) 0.017(3) Uiso d . 1 . . H H6 0.3388(17) 0.4226(13) 0.6488(10) 0.016(3) Uiso d . 1 . . H C10 0.70458(10) 0.03210(7) 0.54052(6) 0.01022(14) Uani d . 1 . . C O10 0.62541(9) 0.10516(6) 0.49343(5) 0.01353(12) Uani d . 1 . . O N1 0.80422(10) -0.04331(7) 0.49985(6) 0.01468(14) Uani d . 1 . . N H1N1 0.8118(19) -0.0418(15) 0.4408(12) 0.029(4) Uiso d . 1 . . H H2N1 0.8620(19) -0.0933(14) 0.5309(11) 0.025(4) Uiso d . 1 . . H N2 0.68951(11) 0.02366(8) 0.63262(5) 0.01455(14) Uani d . 1 . . N H1N2 0.6409(19) 0.0710(14) 0.6591(11) 0.024(4) Uiso d . 1 . . H H2N2 0.7551(17) -0.0164(12) 0.6624(10) 0.015(3) Uiso d . 1 . . H O1w 0.52632(10) 0.38305(7) 0.82537(6) 0.01888(14) Uani d . 1 . . O H1w 0.525(2) 0.3183(18) 0.7982(13) 0.040(5) Uiso d . 1 . . H H2w 0.446(2) 0.4165(17) 0.8107(14) 0.044(5) 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 0.01482(17) 0.01116(16) 0.00787(15) 0.00170(12) -0.00024(12) -0.00026(12) C11 0.0133(4) 0.0106(3) 0.0100(3) 0.0028(3) 0.0002(3) 0.0001(3) O11 0.0253(4) 0.0152(3) 0.0102(3) 0.0108(3) -0.0019(2) -0.0001(2) O21 0.0267(4) 0.0168(3) 0.0094(3) 0.0103(3) -0.0003(3) -0.0023(2) C31 0.0123(3) 0.0105(3) 0.0086(3) 0.0016(3) -0.0012(3) 0.0007(3) O13 0.0239(4) 0.0146(3) 0.0099(3) 0.0098(3) -0.0040(2) -0.0013(2) O23 0.0209(3) 0.0170(3) 0.0072(2) 0.0064(2) -0.0019(2) -0.0010(2) S 0.01068(9) 0.00793(8) 0.00578(8) -0.00079(6) -0.00021(6) -0.00002(6) O15 0.0159(3) 0.0108(3) 0.0078(2) 0.0009(2) -0.0006(2) 0.0024(2) O25 0.0123(3) 0.0130(3) 0.0110(3) 0.0022(2) 0.0021(2) 0.0002(2) O35 0.0169(3) 0.0122(3) 0.0094(2) -0.0054(2) -0.0011(2) -0.0012(2) C1 0.0118(3) 0.0101(3) 0.0082(3) 0.0020(3) 0.0002(3) -0.0004(3) C2 0.0124(3) 0.0106(3) 0.0078(3) 0.0019(3) -0.0002(3) -0.0006(3) C3 0.0111(3) 0.0094(3) 0.0074(3) 0.0012(3) -0.0012(2) 0.0002(3) C4 0.0113(3) 0.0093(3) 0.0083(3) 0.0011(3) -0.0009(3) -0.0003(3) C5 0.0100(3) 0.0093(3) 0.0068(3) -0.0006(2) -0.0006(2) -0.0008(3) C6 0.0115(3) 0.0097(3) 0.0081(3) 0.0012(3) -0.0009(3) 0.0002(3) C10 0.0109(3) 0.0104(3) 0.0093(3) 0.0011(3) -0.0002(3) 0.0003(3) O10 0.0172(3) 0.0131(3) 0.0102(3) 0.0062(2) -0.0012(2) 0.0011(2) N1 0.0174(4) 0.0157(3) 0.0110(3) 0.0074(3) 0.0018(3) 0.0007(3) N2 0.0169(4) 0.0185(4) 0.0083(3) 0.0067(3) 0.0009(3) 0.0012(3) O1w 0.0173(3) 0.0161(3) 0.0231(4) -0.0006(3) -0.0062(3) -0.0060(3) 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 O21 . 2.3223(9) yes Na O23 2_545 2.3065(9) yes Na O15 4_665 2.4465(9) yes Na O35 3_666 2.4230(9) yes Na O10 . 2.3362(9) yes Na N2 3_656 2.7869(12) yes C11 O21 . 1.2205(11) no C11 O11 . 1.3153(11) no O11 H1 . 0.841(19) no C31 O23 . 1.2166(11) no C31 O13 . 1.3320(11) no O13 H3 . 0.84(2) no S O25 . 1.4556(8) no S O15 . 1.4652(7) no S O35 . 1.4675(8) no C1 C2 . 1.3914(12) no C1 C6 . 1.3975(12) no C1 C11 . 1.4953(13) no C2 C3 . 1.3971(12) no C2 H2 . 0.911(15) no C3 C4 . 1.3948(12) no C3 C31 . 1.4906(12) no C4 C5 . 1.3991(12) no C4 H4 . 0.952(15) no C5 C6 . 1.3900(12) no C5 S . 1.7736(9) no C6 H6 . 0.974(14) no C10 O10 . 1.2602(11) no C10 N1 . 1.3400(12) no C10 N2 . 1.3501(12) no N1 H1N1 . 0.862(17) no N1 H2N1 . 0.869(17) no N2 H1N2 . 0.783(17) no N2 H2N2 . 0.826(14) no O1w H1w . 0.85(2) no O1w H2w . 0.79(2) no