#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100219.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_2100219
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  435
_journal_page_last  442
_publ_section_title
;
Powder diffraction crystal structure analysis using derivative difference
minimization. The example of 1-(tetrazol-5-yl)-2-nitroguanidine potassium salt
;
loop_
_publ_author_name
  'Leonid A. Solovyov'
  'Alexander M. Astachov'
  'Maxim S. Molokeev'
  'Alexander D. Vasiliev'
_chemical_formula_moiety  'C2 H3 K N8 O2'
_chemical_formula_sum  'C2 H3 K N8 O2'
_chemical_formula_structural  '(C2 H3 N8 O2) K'
_chemical_formula_weight  210.20
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 'x,y,z'
  2 '-x,-y,-z'
_cell_length_a  7.03100(10)
_cell_length_b  11.40890(10)
_cell_length_c  4.67880(10)
_cell_angle_alpha  93.1580(10)
_cell_angle_beta  106.7490(10)
_cell_angle_gamma  83.4730(10)
_cell_volume  356.960(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.956
_diffrn_ambient_temperature  293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  K 0.2858(2) 0.88590(10)
  0.0744(3) 0.00000 Uani 1. K
  O1 0.1246(6) 0.1149(3) 0.2410(10)
  2.70(10)
  Biso 1. O
  O2 0.3244(6) 0.0257(3) 0.6370(10)
  2.80(10)
  Biso 1. O
  C1 0.2470(10)
  0.3220(5) 0.489(2) 1.9(2) Biso 1. C
  C2 0.2860(10)
  0.5329(5) 0.584(2) 1.60(10)
  Biso 1. C
  N1 0.2493(8) 0.1185(4) 0.4940(10)
  2.90(10)
  Biso 1. N
  N2 0.3131(7) 0.2163(3) 0.6350(10)
  2.20(10)
  Biso 1. N
  N3 0.1290(10)
  0.3400(3) 0.227(2) 1.70(10)
  Biso 1. N
  N4 0.3249(7) 0.4142(4) 0.6640(10)
  1.20(10)
  Biso 1. N
  N5 0.1633(7) 0.5753(4) 0.3250(10)
  2.30(10)
  Biso 1. N
  N7 0.3125(8) 0.7142(4) 0.6240(10)
  2.40(10)
  Biso 1. N
  N8 0.3807(8) 0.6147(3) 0.7700(10)
  1.90(10)
  Biso 1. N
  N6 0.1801(8) 0.6936(4) 0.3570(10)
  2.40(10)
  Biso 1. N
  H1 0.105(8) 0.290(4) 0.090(10)
  6.00000 Biso 1. H
  H2 0.113(8) 0.417(4) 0.140(10)
  6.00000 Biso 1. H
  H3 0.390(10)
  0.387(3) 0.870(10)
  6.00000 Biso 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
  K 0.050(2) 0.0280(10)
  0.030(2) -0.0060(10)
  0.002(2) 0.0010(10)