##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
                           'sodium 2-hydroxy-5-nitrobenzylsulfonate monohydrate'
_chemical_name_common     ?
_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
_symmetry_space_group_name_H-M     'P21/c'
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_reflns_used     2893
_cell_measurement_theta_min     1.02
_cell_measurement_theta_max     30.03
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'pale yellow'
_exptl_crystal_size_max      .3
_exptl_crystal_size_mid      .2
_exptl_crystal_size_min      .1
_exptl_crystal_density_diffrn     1.741
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     560
_exptl_absorpt_coefficient_mu      .376
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'horizonally mounted graphite crystal'
_diffrn_measurement_device_type     'Nonius KappaCCD area-detector'
_diffrn_measurement_method     'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean     9
_diffrn_reflns_number     5291
_diffrn_reflns_av_R_equivalents      .015
_diffrn_reflns_av_sigmaI/netI      .032
_diffrn_reflns_theta_min     2.39
_diffrn_reflns_theta_max     30.02
_diffrn_reflns_theta_full     30.02
_diffrn_measured_fraction_theta_max      .953
_diffrn_measured_fraction_theta_full      .953
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     9
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3026
_reflns_number_gt     2606
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .042
_refine_ls_R_factor_gt      .035
_refine_ls_wR_factor_gt      .090
_refine_ls_wR_factor_ref      .094
_refine_ls_goodness_of_fit_ref     1.097
_refine_ls_restrained_S_all     1.097
_refine_ls_number_reflns     3026
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme
       'calc w = 1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.6053P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max      .002
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .30
_refine_diff_density_min      -.44
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Na' 'Na'  .0362  .0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1997-2000)'
_computing_cell_refinement     'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
               'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     ?
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)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Na O2 . 3_665 89.28(5) yes
    O1 Na O1 . 4_575 118.95(5) yes
    O2 Na O1 3_665 4_575 147.37(5) ?
    O1 Na O7 . . 75.37(5) yes
    O2 Na O7 3_665 . 118.81(5) ?
    O1 Na O7 4_575 . 86.15(5) ?
    O1 Na O4 . . 82.77(4) yes
    O2 Na O4 3_665 . 80.00(5) ?
    O1 Na O4 4_575 . 87.28(5) ?
    O7 Na O4 . . 150.42(5) ?
    O1 Na O7 . 4_575 168.52(5) yes
    O2 Na O7 3_665 4_575 80.19(5) ?
    O1 Na O7 4_575 4_575 72.47(4) ?
    O7 Na O7 . 4_575 105.67(6) yes
    O4 Na O7 . 4_575 99.72(5) ?
    O1 Na S . 4_575 95.66(4) ?
    O2 Na S 3_665 4_575 169.11(4) ?
    O1 Na S 4_575 4_575 24.33(3) ?
    O7 Na S . 4_575 71.93(4) ?
    O4 Na S . 4_575 90.97(3) ?
    O7 Na S 4_575 4_575 95.50(4) ?
    O1 Na Na . 4_576 36.55(3) ?
    O2 Na Na 3_665 4_576 111.50(4) ?
    O1 Na Na 4_575 4_576 101.12(4) ?
    O7 Na Na . 4_576 39.49(4) ?
    O4 Na Na . 4_576 114.48(3) ?
    O7 Na Na 4_575 4_576 145.06(4) ?
    S Na Na 4_575 4_576 77.72(2) ?
    O1 Na Na . 4_575 153.38(4) ?
    O2 Na Na 3_665 4_575 114.22(4) ?
    O1 Na Na 4_575 4_575 35.02(3) ?
    O7 Na Na . 4_575 101.71(4) ?
    O4 Na Na . 4_575 88.97(3) ?
    O7 Na Na 4_575 4_575 38.08(3) ?
    S Na Na 4_575 4_575 59.08(2) ?
    Na Na Na 4_576 4_575 131.44(4) ?
    Na O1 Na . 4_576 108.43(5) yes
    Na O7 Na . 4_576 102.43(5) yes
    O1 S O2 . . 113.21(8) ?
    O1 S O3 . . 110.81(8) ?
    O2 S O3 . . 112.29(7) ?
    O1 S C7 . . 107.67(7) yes
    O2 S C7 . . 105.65(7) yes
    O3 S C7 . . 106.76(8) yes
    O1 S Na . 4_576 44.34(5) ?
    O2 S Na . 4_576 100.28(5) ?
    O3 S Na . 4_576 78.69(6) ?
    C7 S Na . 4_576 148.59(5) ?
    S O1 Na . . 138.93(8) ?
    S O1 Na . 4_576 111.33(6) ?
    S O2 Na . 3_665 143.72(8) ?
    C1 C7 S . . 113.17(11) yes
    C1 C7 H1 . . 114.4(12) ?
    S C7 H1 . . 104.8(12) ?
    C1 C7 H2 . . 110.0(14) ?
    S C7 H2 . . 105.9(14) ?
    H1 C7 H2 . . 108.1(18) ?
    C2 O4 Na . . 126.27(10) ?
    C2 O4 H5 . . 106.5(16) ?
    Na O4 H5 . . 101.1(17) ?
    O4 C2 C3 . . 120.97(13) ?
    O4 C2 C1 . . 118.38(13) ?
    C3 C2 C1 . . 120.63(14) ?
    C6 C1 C2 . . 118.93(14) ?
    C6 C1 C7 . . 120.37(13) ?
    C2 C1 C7 . . 120.66(13) ?
    C5 C6 C1 . . 119.43(14) ?
    C5 C6 H6 . . 120.5(13) ?
    C1 C6 H6 . . 119.9(13) ?
    C4 C5 C6 . . 122.11(14) ?
    C4 C5 N1 . . 118.57(15) ?
    C6 C5 N1 . . 119.29(14) ?
    C3 C4 C5 . . 118.94(15) ?
    C3 C4 H4 . . 121.9(14) ?
    C5 C4 H4 . . 119.1(14) ?
    C4 C3 C2 . . 119.95(15) ?
    C4 C3 H3 . . 121.8(12) ?
    C2 C3 H3 . . 118.2(12) ?
    O5 N1 O6 . . 122.54(16) yes
    O5 N1 C5 . . 119.50(16) yes
    O6 N1 C5 . . 117.95(16) yes
    Na O7 H7 . . 122(2) ?
    Na O7 H7 4_576 . 116(2) ?
    Na O7 H8 . . 106(3) ?
    Na O7 H8 4_576 . 105(3) ?
    H7 O7 H8 . . 103(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O4 H5 O3 1_554  .87(3) 1.74(3) 2.613(2) 174(3)
    O7 H7 O6 4_475  .81(3) 2.11(3) 2.901(2) 165(3)
    O7 H8 O2 4_575  .86(5) 2.17(5) 2.946(2) 151(4)
data_global
_journal_date_recd_electronic     2001-10-31
_journal_date_accepted     2002-01-02
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      3
_journal_page_first     m150
_journal_page_last     m151
_journal_paper_category     FM
_publ_contact_author_name     'Maksymilian Chruszcz'
_publ_contact_author_address
;
Jagiellonian University
Faculty of Chemistry
Ingardena 3
30-060 Krakow
Poland
;
_publ_contact_author_email     chruszcz@chemia.uj.edu.pl
_publ_contact_author_fax     '+48-12-6340515'
_publ_contact_author_phone     '+48-12-6336377 x 2270'
_publ_section_title
;
The sodium salt of 2-hydroxy-5-nitrobenzylsulfonic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Chruszcz, Maksymilian'
;
Jagiellonian University
Faculty of Chemistry
Ingardena 3
30-060 Krakòw
Poland
;
    'Lewinski, Krzysztof'
;
Jagiellonian University
Faculty of Chemistry
Ingardena 3
30-060 Krakòw
Poland
;
