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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013273.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_2013273
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o332
_journal_page_last  o334
_publ_section_title
;
Two bis(aminium) 1,5-naphthalenedisulfonate salts
;
loop_
_publ_author_name
  'Sakwa, Samuel'
  'Wheeler, Kraig A.'
_chemical_name_common  'Ammonium 1,5-naphthalenedisulfonate'
_chemical_formula_moiety  '2N H4 1+, C10 H6 O6 S2 2-'
_chemical_formula_sum  'C10 H14 N2 O6 S2'
_chemical_formula_iupac  '2N H4 1+, C10 H6 O6 S2 2-'
_chemical_formula_weight  322.36
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  11.3771(7)
_cell_length_b  7.3386(4)
_cell_length_c  7.9974(7)
_cell_angle_alpha  90.00
_cell_angle_beta  103.431(6)
_cell_angle_gamma  90.00
_cell_volume  649.46(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.648
_diffrn_ambient_temperature  298(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
  S 0.19300(3) 0.54277(5) 0.45424(5) 0.02419(14) Uani d . 1 . . S
  O1 0.12795(11) 0.70256(18) 0.48991(19) 0.0386(3) Uani d . 1 . . O
  O2 0.18437(11) 0.39108(17) 0.56914(16) 0.0316(3) Uani d . 1 . . O
  O3 0.15911(11) 0.4867(2) 0.27507(16) 0.0347(3) Uani d . 1 . . O
  C1 0.34900(13) 0.6017(2) 0.5021(2) 0.0231(3) Uani d . 1 . . C
  C2 0.38150(15) 0.7680(2) 0.5753(2) 0.0270(3) Uani d . 1 . . C
  C3 0.50450(15) 0.8166(2) 0.6251(2) 0.0281(3) Uani d . 1 . . C
  C4 0.59205(14) 0.6991(2) 0.6030(2) 0.0260(3) Uani d . 1 . . C
  C5 0.56227(13) 0.5257(2) 0.52650(19) 0.0216(3) Uani d . 1 . . C
  N 0.08994(15) 0.0731(2) 0.3672(2) 0.0319(3) Uani d . 1 . . N
  H2 0.3212 0.8507 0.5926 0.032 Uiso calc R 1 . . H
  H3 0.5265 0.9329 0.6747 0.034 Uiso calc R 1 . . H
  H4 0.6745 0.7336 0.6394 0.031 Uiso calc R 1 . . H
  H1N 0.114(2) 0.160(4) 0.442(3) 0.049(7) Uiso d . 1 . . H
  H2N 0.124(2) 0.083(3) 0.279(3) 0.044(6) Uiso d . 1 . . H
  H3N 0.109(3) -0.038(4) 0.406(4) 0.055(8) Uiso d . 1 . . H
  H4N 0.007(3) 0.072(4) 0.331(3) 0.058(8) 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
  S 0.0182(2) 0.0262(2) 0.0277(2) -0.00048(14) 0.00430(15) 0.00070(15)
  O1 0.0252(6) 0.0317(7) 0.0596(9) 0.0039(5) 0.0113(6) -0.0044(6)
  O2 0.0308(6) 0.0323(7) 0.0334(6) -0.0036(5) 0.0112(5) 0.0041(5)
  O3 0.0253(6) 0.0481(8) 0.0275(6) -0.0013(5) -0.0004(5) -0.0003(6)
  C1 0.0191(7) 0.0267(8) 0.0230(7) -0.0018(6) 0.0039(6) 0.0008(6)
  C2 0.0245(7) 0.0266(8) 0.0294(8) 0.0015(6) 0.0054(6) -0.0023(7)
  C3 0.0299(8) 0.0248(8) 0.0287(8) -0.0050(7) 0.0052(6) -0.0071(6)
  C4 0.0214(7) 0.0279(8) 0.0277(7) -0.0055(6) 0.0035(6) -0.0044(6)
  C5 0.0203(7) 0.0239(7) 0.0203(7) -0.0023(6) 0.0040(6) 0.0000(6)
  N 0.0287(8) 0.0343(9) 0.0325(8) -0.0057(7) 0.0065(6) 0.0002(7)
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
  S O1 . 1.4499(13) ?
  S O3 . 1.4540(13) ?
  S O2 . 1.4612(13) ?
  S C1 . 1.7798(15) ?
  C1 C2 . 1.367(2) ?
  C1 C5 3_666 1.432(2) ?
  C2 C3 . 1.409(2) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.360(2) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.418(2) ?
  C4 H4 . 0.9500 ?
  C5 C1 3_666 1.432(2) ?
  C5 C5 3_666 1.432(3) ?
  N H1N . 0.88(3) ?
  N H2N . 0.88(3) ?
  N H3N . 0.88(3) ?
  N H4N . 0.92(3) ?