#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005439.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_2005439
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2476
_journal_page_last    	2477
_publ_section_title
;
Sodium 1-Naphthylamine-6-sulphonate-Water (1/4)
;
_chemical_formula_sum            'C10 H16 N Na O7 S'
_[local]_cod_chemical_formula_sum_orig 'C10 H16 N1 Na1 O7 S1'
_chemical_formula_weight    	317.30
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	28.787(4)
_cell_length_b    	8.619(3)
_cell_length_c    	11.623(5)
_cell_angle_alpha    	90
_cell_angle_beta    	95.64(2)
_cell_angle_gamma    	90
_cell_volume    	2869.9(7)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.468
_exptl_crystal_density_meas    	1.50
_cell_measurement_temperature    	298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
    Na(1) .4734(1) .3787(4) .1169(2) .041(1)
    S(1) .10053(7) .3722(3) .2621(2) .036(1)
    O(1) .0818(2) .5065(7) .2113(6) .064(8)
    O(2) .0962(2) .3753(8) .3854(4) .062(1)
    O(3) .0822(2) .2324(7) .2152(6) .063(2)
    O(4) .500 .5673(8) .250 .040(2)
    O(5) .500 .1900(8) .250 .046(2)
    O(6) .4055(2) .4072(7) .2721(5) .054(1)
    O(7) .4491(2) .6008(6) -.0094(4) .048(1)
    O(8) .4350(2) .1853(7) .0245(5) .067(2)
    N(1) .3334(2) .2394(8) .1508(6) .051(2)
    C(1) .3037(2) .3347(8) .0953(5) .034(2)
    C(2) .3203(3) .4307(9) .0088(6) .038(2)
    C(3) .2915(3) .5348(9) -.0431(6) .042(2)
    C(4) .2449(3) .5431(8) -.0058(6) .033(1)
    C(5) .1782(3) .4572(8) .1257(6) .028(2)
    C(6) .1604(2) .3674(8) .2136(5) .025(2)
    C(7) .1882(2) .2590(8) .2674(6) .032(2)
    C(8) .2347(3) .2495(8) .2298(6) .029(2)
    C(9) .2548(2) .3429(7) .1388(5) .025(2)
    C(10) .2264(3) .4468(7) .0841(5) .025(2)
    H(1) .356(2) .226(8) .115(5) 4.0
    H(2) .321(2) .153(8) .178(5) 4.0
    H(3) .351(2) .426(7) -.017(5) 4.0
    H(4) .303(2) .595(8) -.113(5) 4.0
    H(5) .224(2) .624(8) -.041(5) 4.0
    H(6) .161(2) .539(8) .083(5) 4.0
    H(7) .178(3) .198(8) .332(5) 4.0
    H(8) .256(3) .183(8) .268(6) 4.0
    H(41) .518(2) .623(7) .232(5) 4.0
    H(51) .482(2) .141(7) .259(5) 4.0
    H(61) .388(2) .343(8) .272(5) 4.0
    H(62) .406(3) .479(8) .241(5) 4.0
    H(71) .437(2) .620(8) -.070(5) 4.0
    H(72) .431(2) .688(8) .040(5) 4.0
    H(81) .430(2) .108(8) .055(5) 4.0
    H(82) .436(2) .189(8) -.045(5) 4.0
_cod_database_code 2005439