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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001159.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_1001159
_chemical_name_systematic          'Cyclo-heptathioamidinium'
_chemical_formula_structural       'S7 N H'
_chemical_formula_sum              'H N S7'
_publ_section_title
;
Les Complexes a Transfert de Charge Octasoufre - Sulfurimine. Etude
Structurale du Compose Octasoufre - Cyclotetraazathiane (3:1)
;
loop_
_publ_author_name
  'Gasperin, M'
  'Freymann, R'
  'Garcia-Fernandez, H'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    38
_journal_year                      1982
_journal_page_first                1728
_journal_page_last                 1731
_cell_length_a                     8.440(3)
_cell_length_b                     13.034(4)
_cell_length_c                     8.203(3)
_cell_angle_alpha                  90
_cell_angle_beta                   112.49(2)
_cell_angle_gamma                  90
_cell_volume                       833.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.98
_symmetry_space_group_name_H-M     'P 1 2/c 1'
_symmetry_Int_Tables_number        13
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S0     0.000
  N1-   -1.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  S1    S0     4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.875  0 d
  S2    S0     4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.875  0 d
  S3    S0     4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.875  0 d
  S4    S0     4 g 0.3193(2) 0.1271(2) 0.1702(2) 0.875  0 d
  S5    S0     4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.875  0 d
  S6    S0     4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.875  0 d
  S7    S0     4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.875  0 d
  S8    S0     4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.875  0 d
  N1    N1-    4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.125  1 d
  N2    N1-    4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.125  1 d
  N3    N1-    4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.125  1 d
  N4    N1-    4 g 0.3193(2) 0.1271(2) 0.1702(2) 0.125  1 d
  N5    N1-    4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.125  1 d
  N6    N1-    4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.125  1 d
  N7    N1-    4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.125  1 d
  N8    N1-    4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.125  1 d
  H1    H1+    4 g -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.039