#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013309.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_2013309
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m124
_journal_page_last  m127
_publ_section_title
;
1,3-Propanediammonium tetrathiotungstate and
N,N,N',N'-tetramethylethylenediammonium tetrathiotungstate
;
loop_
_publ_author_name
  'Srinivasan, Bikshandarkoil R.'
  'Dhuri, Sunder N.'
  'N\"ather, Christian'
  'Bensch, Wolfgang'
_chemical_name_common  '1,3-propanediammonium tetrathiotungstate'
_chemical_formula_moiety  'C3 H12 N2 2+, S4 W 2-'
_chemical_formula_sum  'C3 H12 N2 S4 W'
_chemical_formula_iupac  '(C3 H12 N2) [W S4]'
_chemical_formula_weight  388.24
_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  10.801(2)
_cell_length_b  10.609(2)
_cell_length_c  10.774(2)
_cell_angle_alpha  90.00
_cell_angle_beta  119.60(3)
_cell_angle_gamma  90.00
_cell_volume  1073.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.402
_diffrn_ambient_temperature  293(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
  W1 0.256264(14) 0.144131(14) 0.514337(14) 0.02592(6) Uani d . 1 . . W
  S1 0.38411(11) 0.31407(10) 0.54493(11) 0.0333(2) Uani d . 1 . . S
  S2 0.26467(12) 0.02225(11) 0.35419(11) 0.0372(2) Uani d . 1 . . S
  S3 0.34737(13) 0.04433(10) 0.71747(11) 0.0394(2) Uani d . 1 . . S
  S4 0.03576(11) 0.19875(12) 0.44510(15) 0.0471(3) Uani d . 1 . . S
  N1 0.4379(4) 0.7960(3) 0.6059(4) 0.0349(7) Uani d . 1 . . N
  H1N1 0.4958 0.7514 0.5860 0.052 Uiso calc R 1 . . H
  H2N1 0.4858 0.8231 0.6957 0.052 Uiso calc R 1 . . H
  H3N1 0.4044 0.8618 0.5472 0.052 Uiso calc R 1 . . H
  C1 0.3169(5) 0.7150(5) 0.5871(5) 0.0391(9) Uani d . 1 . . C
  H1A 0.2436 0.7671 0.5879 0.047 Uiso calc R 1 . . H
  H1B 0.3499 0.6558 0.6657 0.047 Uiso calc R 1 . . H
  C2 0.2556(5) 0.6437(4) 0.4480(5) 0.0386(9) Uani d . 1 . . C
  H2A 0.3300 0.5940 0.4460 0.046 Uiso calc R 1 . . H
  H2B 0.2200 0.7032 0.3694 0.046 Uiso calc R 1 . . H
  C3 0.1355(5) 0.5575(4) 0.4293(5) 0.0422(9) Uani d . 1 . . C
  H3A 0.1665 0.5076 0.5151 0.051 Uiso calc R 1 . . H
  H3B 0.0546 0.6079 0.4152 0.051 Uiso calc R 1 . . H
  N2 0.0918(4) 0.4723(3) 0.3052(4) 0.0407(8) Uani d . 1 . . N
  H1N2 0.0256 0.5100 0.2264 0.061 Uiso calc R 1 . . H
  H2N2 0.0565 0.4013 0.3193 0.061 Uiso calc R 1 . . H
  H3N2 0.1670 0.4544 0.2954 0.061 Uiso calc R 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
  W1 0.02503(8) 0.02638(9) 0.02849(8) 0.00060(5) 0.01486(6) -0.00099(5)
  S1 0.0337(5) 0.0317(5) 0.0357(4) -0.0038(4) 0.0181(4) 0.0016(4)
  S2 0.0386(5) 0.0418(5) 0.0327(4) 0.0037(4) 0.0187(4) -0.0057(4)
  S3 0.0556(6) 0.0333(5) 0.0353(5) 0.0005(4) 0.0270(5) 0.0030(4)
  S4 0.0271(5) 0.0481(7) 0.0673(7) 0.0011(5) 0.0244(5) -0.0126(6)
  N1 0.0333(16) 0.0349(17) 0.0370(17) 0.0037(14) 0.0179(13) -0.0012(14)
  C1 0.036(2) 0.043(2) 0.047(2) -0.0040(18) 0.0270(18) -0.0049(18)
  C2 0.041(2) 0.035(2) 0.042(2) -0.0068(17) 0.0216(18) -0.0039(17)
  C3 0.037(2) 0.040(2) 0.052(2) -0.0003(19) 0.0238(19) -0.0028(19)
  N2 0.0312(17) 0.0330(18) 0.050(2) 0.0008(14) 0.0144(15) 0.0031(15)
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
  W1 S3 . 2.1798(12) y
  W1 S4 . 2.1931(12) y
  W1 S2 . 2.1936(10) y
  W1 S1 . 2.1946(10) y
  N1 C1 . 1.492(5) y
  N1 H1N1 . 0.8900 n
  N1 H2N1 . 0.8900 n
  N1 H3N1 . 0.8900 n
  C1 C2 . 1.508(6) y
  C1 H1A . 0.9700 n
  C1 H1B . 0.9700 n
  C2 C3 . 1.517(6) y
  C2 H2A . 0.9700 n
  C2 H2B . 0.9700 n
  C3 N2 . 1.485(6) y
  C3 H3A . 0.9700 n
  C3 H3B . 0.9700 n
  N2 H1N2 . 0.8900 n
  N2 H2N2 . 0.8900 n
  N2 H3N2 . 0.8900 n