#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:06:11 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236662.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_7236662
loop_
_publ_author_name
'Xu, Zhen'
'Cheng, Guangbin'
'Zhu, Shunguan'
'Lin, Qiuhan'
'Yang, Hongwei'
_publ_section_title
;
 Nitrogen-rich salts based on the combination of 1,2,4-triazole and
 1,2,3-triazole rings: a facile strategy for fine tuning energetic
 properties
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2239
_journal_paper_doi               10.1039/C7TA08941D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C4 H2 N8 O4'
_chemical_formula_sum            'C4 H2 N8 O4'
_chemical_formula_weight         226.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-28 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9567(12)
_cell_length_b                   6.4248(8)
_cell_length_c                   9.6417(10)
_cell_measurement_reflns_used    1763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      3.14
_cell_volume                     802.62(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7638
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.337
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1569
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+0.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                1151
_reflns_number_total             1569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta08941d2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7236662
_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.
;
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, 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_adp
C1 C 0.5920(4) 0.3900(8) 0.5838(5) 0.0146(12) Uani 1 1 d .
C2 C 0.6760(4) 0.4994(8) 0.6386(5) 0.0158(12) Uani 1 1 d .
C3 C 0.8253(4) 0.9491(7) 0.6185(5) 0.0132(12) Uani 1 1 d .
C4 C 0.7299(4) 0.6917(8) 0.6049(5) 0.0132(12) Uani 1 1 d .
N1 N 0.7069(3) 0.3937(6) 0.7520(5) 0.0176(9) Uani 1 1 d .
N2 N 0.6427(3) 0.2339(7) 0.7580(5) 0.0196(11) Uani 1 1 d .
H2 H 0.642(4) 0.151(8) 0.823(6) 0.024 Uiso 1 1 d U
N3 N 0.5716(3) 0.2215(7) 0.6591(4) 0.0189(11) Uani 1 1 d .
N4 N 0.5287(3) 0.4400(7) 0.4664(5) 0.0181(10) Uani 1 1 d .
N5 N 0.7316(3) 0.7915(6) 0.4828(4) 0.0152(10) Uani 1 1 d .
H5 H 0.704(4) 0.766(8) 0.406(6) 0.018 Uiso 1 1 d U
N6 N 0.7935(3) 0.9603(6) 0.4904(5) 0.0156(10) Uani 1 1 d .
N7 N 0.7890(3) 0.7909(6) 0.6956(4) 0.0131(10) Uani 1 1 d .
N8 N 0.8962(3) 1.1010(7) 0.6761(5) 0.0222(11) Uani 1 1 d .
O1 O 0.4441(3) 0.3566(6) 0.4558(4) 0.0254(10) Uani 1 1 d .
O2 O 0.5642(3) 0.5668(6) 0.3835(4) 0.0239(9) Uani 1 1 d .
O3 O 0.9335(4) 1.2265(6) 0.5963(5) 0.0387(12) Uani 1 1 d .
O4 O 0.9146(3) 1.0887(6) 0.8004(4) 0.0281(10) 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
N3 C1 C2 111.0(5)
N3 C1 N4 120.0(4)
C2 C1 N4 129.1(4)
N1 C2 C1 106.5(4)
N1 C2 C4 117.8(4)
C1 C2 C4 135.6(5)
N6 C3 N7 117.1(4)
N6 C3 N8 121.7(4)
N7 C3 N8 121.2(4)
N7 C4 N5 109.9(4)
N7 C4 C2 122.5(4)
N5 C4 C2 127.6(4)
N2 N1 C2 103.9(4)
N1 N2 N3 116.8(4)
N1 N2 H2 123(4)
N3 N2 H2 120(4)
N2 N3 C1 101.8(4)
O1 N4 O2 124.8(4)
O1 N4 C1 118.7(4)
O2 N4 C1 116.5(4)
C4 N5 N6 110.2(4)
C4 N5 H5 132(4)
N6 N5 H5 117(4)
C3 N6 N5 101.2(4)
C4 N7 C3 101.5(4)
O3 N8 O4 125.8(5)
O3 N8 C3 117.1(5)
O4 N8 C3 117.0(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N3 1.330(6)
C1 C2 1.400(7)
C1 N4 1.435(7)
C2 N1 1.347(6)
C2 C4 1.456(7)
C3 N6 1.304(6)
C3 N7 1.344(6)
C3 N8 1.451(6)
C4 N7 1.326(6)
C4 N5 1.341(7)
N1 N2 1.323(6)
N2 N3 1.329(6)
N2 H2 0.82(5)
N4 O1 1.223(5)
N4 O2 1.231(5)
N5 N6 1.351(5)
N5 H5 0.84(5)
N8 O3 1.215(6)
N8 O4 1.224(5)
