#------------------------------------------------------------------------------
#$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003647.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_2003647
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1282
_journal_page_last    	1284
_publ_section_title
;
Sodium 4-Hydroxy-3-nitrobenzenesulfonate Trihydrate
;
_chemical_formula_moiety    	'C6 H4 N Na O6 S1, 3H2 O'
_chemical_formula_sum    	'C6 H10 N Na O9 S'
_chemical_formula_weight    	295.20
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.986(1)
_cell_length_b    	12.798(3)
_cell_length_c    	5.481(1)
_cell_angle_alpha    	94.08(2)
_cell_angle_beta    	95.45(1)
_cell_angle_gamma    	95.81(1)
_cell_volume    	553.0(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.77
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	18
_cell_measurement_theta_min    	18
_cell_measurement_theta_max    	22
_exptl_absorpt_coefficient_mu    	0.357
_cell_measurement_temperature    	296
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.06
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'orange'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Rigaku AFC-6S'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2087
_reflns_number_total    	1934
_reflns_number_observed    	1441
_reflns_observed_criterion    	I>3.00\s(I)
_diffrn_reflns_av_R_equivalents    	0.028
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	-15
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-6
_diffrn_reflns_limit_l_max    	6
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.031
_refine_ls_wR_factor_obs    	0.032
_refine_ls_goodness_of_fit_obs    	1.74
_refine_ls_number_reflns    	1441
_refine_ls_number_parameters    	193
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.27
_refine_diff_density_min    	-0.28
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'Cromer & Waber (1974) and Cromer (1974)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    S(1) .9087(1) .31399(6) .3896(1) 1.95(3)
    Na(1) 1.2099(1) .33349(9) -.0677(2) 2.38(5)
    O(1) 1.0101(3) .2881(2) .1961(4) 3.2(1)
    O(2) 1.0029(3) .3704(2) .6084(4) 2.69(8)
    O(3) .7640(2) .3686(2) .3054(4) 2.94(9)
    O(4) .6124(3) -.0813(2) .7511(4) 2.63(9)
    O(5) .8938(3) -.0890(2) .1424(4) 3.1(1)
    O(6) .7309(3) -.1772(2) .3626(4) 3.3(1)
    O(7) 1.4145(3) .2975(2) .2497(4) 2.9(1)
    O(8) 1.4106(3) .4283(2) -.3053(5) 3.3(1)
    O(9) 1.2324(3) .5161(2) .1235(4) 3.2(1)
    N(1) .8015(3) -.0929(2) .3071(4) 2.2(1)
    C(1) .8199(3) .1926(2) .4855(5) 1.8(1)
    C(2) .8433(3) .0985(2) .3638(5) 1.9(1)
    C(3) .7737(3) .0038(2) .4453(5) 1.8(1)
    C(4) .6830(3) .0031(2) .6509(5) 1.9(1)
    C(5) .6607(4) .1005(2) .7705(5) 2.1(1)
    C(6) .7272(4) .1928(2) .6898(5) 2.1(1)
    H(1) .906(3) .098(2) .231(5) 2.1
    H(2) .602(3) .101(2) .910(5) 2.5
    H(3) .709(3) .256(2) .772(5) 2.4
    H(4) .631(4) -.132(2) .685(6) 3.2
    H(5) 1.517(4) .305(2) .251(6) 3.3
    H(6) 1.396(4) .328(3) .373(6) 3.3
    H(7) 1.505(4) .445(3) -.250(6) 3.9
    H(8) 1.368(4) .486(3) -.323(6) 3.9
    H(9) 1.216(4) .549(3) .009(6) 3.8
    H(10) 1.165(4) .536(3) .212(6) 3.8