###############################################################################
# Plewa, M.;Tebbe, K.F. (1981)
# Zeitschrift fuer Anorg. und Allgemeine Chemie 477, 7-20
# I(NI4)(NH3), ein neues Derivat des Iodstickstoffs
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_26520-ICSD
_database_code_ICSD                26520
_audit_creation_date               1981-12-31
_chemical_name_systematic
'Iodine(I) tetraiodonitrate(III) ammonia'
_chemical_formula_structural       
'I (N I4) (N H3)'
_chemical_formula_sum              
'H3 I5 N2'
_publ_section_title                
'H3 I5 N2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorg. und Allgemeine C' 1981 477 7 20 ZAACAB
loop_
_publ_author_name
Plewa, M.;Tebbe, K.F.
_cell_length_a                     8.425(1)
_cell_length_b                     8.425(1)
_cell_length_c                     8.765(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       538.7908
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_refine_ls_R_factor_all            0.0479
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-x, -x+y, z+1/2'
   2   'x-y, -y, z+1/2'
   3   'y, x, z+1/2'
   4   'x-y, x, z+1/2'
   5   'y, -x+y, z+1/2'
   6   '-x, -y, z+1/2'
   7   'x, x-y, z'
   8   '-x+y, y, z'
   9   '-y, -x, z'
  10   '-x+y, -x, z'
  11   '-y, x-y, z'
  12   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1+     1.
I1-     -1.
N3+     3.
N3-     -3.
H1+     1.
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_B_iso_or_equiv
_atom_site_occupancy
I1 I1+ 2 a 0 0 0.3536(3) 0. 1.
I2 I1- 6 c 0.19254(6) 0.38508(6) 0 0. 1.
I3 I1- 2 b 0.3333 0.6667 0.3417(3) 0. 1.
N1 N3+ 2 b 0.3333 0.6667 0.087(2) 0. 1.
N2 N3- 2 b 0.6667 0.3333 0.11(2) 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
I1 I1+ 2.13(3) 2.13(3) 2.50(6) 1.07(2) 0 0
I2 I1- 1.98(4) 1.98(4) 2.73(4) 0.85(4) -.25 0.25
I3 I1- 3.23(4) 3.23(4) 2.64(7) 1.62(4) 0 0
N1 N3+ 0.09(3) 0.09(3) 2.2(9) 0.045 0 0
N2 N3- 15.(4) 15.(4) 5.(3) 7.5 0 0
#End of data_26520-ICSD

