Integrating three types of structure reinforcements abounding in heat-resistant explosives to construct a 3D solvent-free EMOF with superb stability
Hou, Tianjiao; Leng, Huiting; Chen, Mengjia; Luo, Jun; Zhang, Chong; Zhang, Yu; Yi, Zhenxin; Zhang, Shunlin; Shen, Xuan; New Journal of Chemistry 48 (2024) 12697–12705; doi:10.1039/D4NJ01652A

data_7063271
_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/[\s^2^(Fo^2^)+(0.0446P)^2^+0.1269P] where P=(Fo^2^+2Fc^2^)/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'