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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/11/7221190.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_7221190
loop_
_publ_author_name
'Yin, Xin'
'Wu, Jin-Ting'
'Jin, Xin'
'Xu, Cai-Xia'
'He, Piao'
'Li, Tong'
'Wang, Kun'
'Qin, Jian'
'Zhang, Jian-Guo'
_publ_section_title
;
 Nitrogen-rich salts of 1-aminotetrazol-5-one: oxygen-containing
 insensitive energetic materials with high thermal stability
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              60005
_journal_paper_doi               10.1039/C5RA07649H
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C2 H11 N11 O'
_chemical_formula_weight         205.22
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-11 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8237(6)
_cell_length_b                   6.7049(3)
_cell_length_c                   20.2018(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1736.98(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13549
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9748
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                1654
_reflns_number_total             2195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07649h2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7221190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.08796(9) 0.2819(2) 0.61832(6) 0.0300(3) Uani 1 1 d
C2 C 0.74393(9) 0.24562(16) 0.58266(6) 0.0259(3) Uani 1 1 d
H1 H 0.1429(16) -0.063(3) 0.6779(10) 0.067(6) Uiso 1 1 d
H2 H 0.0378(18) -0.037(3) 0.6877(10) 0.070(6) Uiso 1 1 d
H4 H 0.6414(14) 0.234(3) 0.5155(10) 0.052(5) Uiso 1 1 d
H5 H 0.8439(13) 0.087(3) 0.4608(9) 0.053(5) Uiso 1 1 d
H6 H 0.8391(13) 0.307(3) 0.4537(9) 0.056(5) Uiso 1 1 d
H7 H 0.8905(13) 0.229(2) 0.5611(8) 0.041(4) Uiso 1 1 d
H8 H 0.5179(15) 0.182(3) 0.5973(9) 0.061(5) Uiso 1 1 d
H9 H 0.5323(15) 0.392(3) 0.5813(9) 0.059(5) Uiso 1 1 d
H10 H 0.7015(12) 0.289(2) 0.6710(7) 0.032(4) Uiso 1 1 d
H11 H 0.8531(15) 0.181(3) 0.7082(12) 0.073(6) Uiso 1 1 d
H12 H 0.8640(15) 0.390(3) 0.6934(10) 0.062(6) Uiso 1 1 d
N1 N 0.10774(9) 0.20278(18) 0.67886(5) 0.0347(3) Uani 1 1 d
N2 N 0.09702(14) 0.0085(2) 0.70141(7) 0.0525(4) Uani 1 1 d
N3 N 0.13703(10) 0.3476(2) 0.72154(6) 0.0489(3) Uani 1 1 d
N4 N 0.10688(10) 0.47694(18) 0.62378(6) 0.0428(3) Uani 1 1 d
N5 N 0.13650(11) 0.5098(2) 0.68744(7) 0.0532(4) Uani 1 1 d
N6 N 0.80991(9) 0.1981(2) 0.47577(5) 0.0361(3) Uani 1 1 d
N7 N 0.56438(9) 0.2856(2) 0.59879(6) 0.0379(3) Uani 1 1 d
N8 N 0.75520(9) 0.27199(18) 0.64737(5) 0.0355(3) Uani 1 1 d
N9 N 0.64913(8) 0.23955(18) 0.55686(6) 0.0336(3) Uani 1 1 d
N10 N 0.82691(8) 0.22266(18) 0.54437(5) 0.0330(3) Uani 1 1 d
N11 N 0.85611(9) 0.2705(2) 0.67439(6) 0.0416(3) Uani 1 1 d
O1 O 0.05702(7) 0.18279(15) 0.56897(4) 0.0378(2) Uani 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 0.0033 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 N4 129.68(12)
O1 C1 N1 124.37(13)
N4 C1 N1 105.94(11)
N9 C2 N10 120.29(11)
N9 C2 N8 119.48(11)
N10 C2 N8 120.22(11)
N3 N1 C1 110.24(12)
N3 N1 N2 119.52(12)
C1 N1 N2 130.15(12)
N5 N3 N1 105.32(12)
C1 N4 N5 106.74(12)
N3 N5 N4 111.75(12)
C2 N8 N11 118.83(11)
C2 N9 N7 117.65(11)
C2 N10 N6 117.56(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.2621(16)
C1 N4 1.3343(18)
C1 N1 1.3572(16)
C2 N9 1.3233(16)
C2 N10 1.3246(15)
C2 N8 1.3270(16)
N1 N3 1.3516(17)
N1 N2 1.3868(18)
N3 N5 1.288(2)
N4 N5 1.3591(19)
N6 N10 1.4124(15)
N7 N9 1.4119(16)
N8 N11 1.4045(16)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139200549
