#------------------------------------------------------------------------------
#$Date: 2015-08-10 12:57:30 +0300 (Mon, 10 Aug 2015) $
#$Revision: 153314 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529384.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_1529384
loop_
_publ_author_name
'A.M. Astakhov'
'A.D. Vasiliev'
'M.S. Molokeev'
'A.M. Sirotinin'
'L.A. Kruglyakova'
'R.S. Stepanov'
_publ_section_title
;
 Crystal and Molecular Structure of Nitramino Derivatives of Tetrazole and
 1,2,4-Triazole. II. 5-Nitraminotetrazole Diammonium Salt
;
_journal_issue                   1
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              175
_journal_page_last               180
_journal_paper_doi               10.1023/B:JORY.0000041520.90323.fe
_journal_volume                  45
_journal_year                    2004
_chemical_formula_sum            'C H N8 O2'
_chemical_formula_weight         157.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2720(10)
_cell_length_b                   8.6430(10)
_cell_length_c                   10.4270(10)
_cell_measurement_temperature    293(2)
_cell_volume                     654.33(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         80.298
_diffrn_reflns_theta_min         5.113
_exptl_absorpt_coefficient_mu    1.273
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             316
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+0.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1211
_reflns_number_total             1428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CHN8O2.cif
_cod_data_source_block           a
_cod_database_code               1529384
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74792(12) 0.11270(11) 0.25392(9) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.75374(15) -0.05291(11) 0.09681(9) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.80700(14) -0.35713(12) 0.15873(10) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.69846(15) -0.39170(13) 0.35099(10) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.78900(15) -0.50936(13) 0.18252(11) 0.0243(3) Uani 1 1 d . . . . .
N4 N 0.75023(14) -0.02882(12) 0.21663(10) 0.0196(3) Uani 1 1 d . . . . .
N5 N 0.74665(16) -0.13341(13) 0.30338(10) 0.0258(3) Uani 1 1 d . . . . .
N6 N 0.72408(16) -0.52921(13) 0.29621(11) 0.0257(3) Uani 1 1 d . . . . .
C C 0.74978(16) -0.28833(14) 0.26447(11) 0.0195(3) Uani 1 1 d . . . . .
N7 N 0.99234(15) 0.23825(13) 0.05222(11) 0.0235(3) Uani 1 1 d . . . . .
N8 N 0.50312(16) 0.25538(13) 0.44249(11) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.573(2) 0.321(2) 0.3965(18) 0.030(4) Uiso 1 1 d . . . . .
H2 H 0.444(3) 0.312(2) 0.4977(18) 0.036(5) Uiso 1 1 d . . . . .
H3 H 0.563(3) 0.185(2) 0.482(2) 0.039(5) Uiso 1 1 d . . . . .
H4 H 0.426(3) 0.202(2) 0.388(2) 0.047(5) Uiso 1 1 d . . . . .
H5 H 0.932(2) 0.320(2) 0.0879(18) 0.032(4) Uiso 1 1 d . . . . .
H6 H 1.052(3) 0.280(2) -0.011(2) 0.040(5) Uiso 1 1 d . . . . .
H7 H 1.071(3) 0.194(2) 0.112(2) 0.040(5) Uiso 1 1 d . . . . .
H8 H 0.923(3) 0.163(2) 0.027(2) 0.039(5) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C N1 N3 104.14(10) . .
N6 N2 C 104.77(10) . .
N6 N3 N1 109.75(10) . .
O2 N4 N5 125.62(11) . .
O2 N4 O1 117.13(10) . .
N5 N4 O1 117.24(10) . .
N4 N5 C 118.00(10) . .
N3 N6 N2 109.62(10) . .
N1 C N2 111.71(11) . .
N1 C N5 132.39(11) . .
N2 C N5 115.71(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N4 1.2838(14) .
O2 N4 1.2683(14) .
N1 C 1.3393(15) .
N1 N3 1.3466(15) .
N2 N6 1.3362(16) .
N2 C 1.3375(15) .
N3 N6 1.3116(17) .
N4 N5 1.2800(15) .
N5 C 1.3996(16) .

_cod_database_fobs_code 1529384
