#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:46:51 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063271.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_7063271
loop_
_publ_author_name
'Hou, Tianjiao'
'Leng, Huiting'
'Chen, Mengjia'
'Luo, Jun'
'Zhang, Chong'
'Zhang, Yu'
'Yi, Zhenxin'
'Zhang, Shunlin'
'Shen, Xuan'
_publ_section_title
;
 Integrating three types of structure reinforcements abounding in
 heat-resistant explosives to construct a 3D solvent-free EMOF with superb
 stability
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12697
_journal_page_last               12705
_journal_paper_doi               10.1039/D4NJ01652A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C4 H6 N10'
_chemical_formula_sum            'C4 H6 N10'
_chemical_formula_weight         194.19
_chemical_name_systematic        5,5?-diamino-3,3?-azo-1H-1,2,4-triazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-05-28
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.15 svn.r971b711c for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-14 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.628(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.5601(6)
_cell_length_b                   12.1278(16)
_cell_length_c                   8.6009(13)
_cell_measurement_reflns_used    356
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.310
_cell_measurement_theta_min      2.917
_cell_volume                     368.87(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4164
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             200.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3918
_refine_diff_density_min         -0.4519
_refine_diff_density_rms         0.0960
_refine_ls_d_res_high            0.7710
_refine_ls_d_res_low             6.9844
_refine_ls_goodness_of_fit_ref   1.1295
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     70
_refine_ls_number_reflns         850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1295
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+0.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -3
_reflns_number_gt                571
_reflns_number_total             850
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj01652a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063270--7063271.cif.'
_cod_original_sg_symbol_H-M      'P  21/n '
_cod_database_code               7063271
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,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_refinement_flags_posn
C1 C 0.6157(7) 0.61131(19) 0.3870(3) 0.0233(6) Uani 1.000000 .
C2 C 0.6617(7) 0.7835(2) 0.3742(3) 0.0253(6) Uani 1.000000 .
N1 N 0.7620(6) 0.73916(16) 0.2428(3) 0.0274(6) Uani 1.000000 .
H1 H 0.8345(6) 0.77691(16) 0.1642(3) 0.0329(7) Uiso 1.000000 R
N2 N 0.7358(6) 0.62663(16) 0.2482(2) 0.0275(5) Uani 1.000000 .
N3 N 0.5645(6) 0.70446(16) 0.4698(2) 0.0246(5) Uani 1.000000 .
N4 N 0.5584(6) 0.50310(17) 0.4328(2) 0.0249(5) Uani 1.000000 .
N5 N 0.6494(8) 0.89276(19) 0.4035(3) 0.0404(7) Uani 1.000000 .
H5a H 0.741(9) 0.938(3) 0.336(4) 0.0485(8) Uiso 1.000000 .
H5b H 0.605(9) 0.915(2) 0.494(4) 0.0485(8) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
_geom_angle_publ_flag
N3 C1 N2 115.6(2) . . ?
N4 C1 N2 117.4(2) . . ?
N4 C1 N3 127.1(2) . . ?
N3 C2 N1 110.2(2) . . ?
N5 C2 N1 124.7(2) . . ?
N5 C2 N3 125.0(2) . . ?
H1 N1 C2 124.87(14) . . ?
N2 N1 C2 110.3(2) . . ?
N2 N1 H1 124.87(13) . . ?
N1 N2 C1 101.5(2) . . ?
C2 N3 C1 102.4(2) . . ?
N4 N4 C1 112.7(2) 3_666 . ?
H5a N5 C2 118(2) . . ?
H5b N5 C2 120(2) . . ?
H5b N5 H5a 121(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.327(3) . ?
C1 N3 1.359(3) . ?
C1 N4 1.392(3) . ?
C2 N1 1.337(3) . ?
C2 N3 1.334(3) . ?
C2 N5 1.351(3) . ?
N1 H1 0.8800 . ?
N1 N2 1.369(3) . ?
N4 N4 1.274(4) 3_666 ?
N5 H5a 0.89(3) . ?
N5 H5b 0.86(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N1 C2 0.3(2) . . . . ?
C1 N3 C2 N1 0.3(2) . . . . ?
C1 N3 C2 N5 178.4(2) . . . . ?
C1 N4 N4 C1 180.0(3) . . 3_666 3_666 ?
