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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100219
loop_
_publ_author_name
'Leonid A. Solovyov'
'Alexander M. Astachov'
'Maxim S. Molokeev'
'Alexander D. Vasiliev'
_publ_section_title
;
 Powder diffraction crystal structure analysis using derivative
 difference minimization: example of the potassium salt of
 1-(tetrazol-5-yl)-2-nitroguanidine
;
_journal_coeditor_code           SN5019
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               442
_journal_paper_doi               10.1107/S0108768105015004
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C2 H3 K N8 O2'
_chemical_formula_structural     '(C2 H3 N8 O2) K'
_chemical_formula_sum            'C2 H3 K N8 O2'
_chemical_formula_weight         210.20
_chemical_name_systematic
;
1-(tetrazol-5-yl)-2-nitroguanidine potassium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.1580(10)
_cell_angle_beta                 106.7490(10)
_cell_angle_gamma                83.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   7.03100(10)
_cell_length_b                   11.40890(10)
_cell_length_c                   4.67880(10)
_cell_measurement_temperature    293
_cell_volume                     356.964(10)
_computing_structure_refinement  DDM
_diffrn_ambient_temperature      293
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       Reflection
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            853
_diffrn_reflns_theta_max         53.5
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     89
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_total             853
_cod_data_source_file            sn5019.cif
_cod_data_source_block           TetrNQ-K
_cod_original_cell_volume        356.960(10)
_cod_database_code               2100219
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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)
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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K ? ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
