MOFs with hydrazide and 3-amino-1,2,4-oxadiazole-substituted hydroxytetrazole as novel nitrogen-rich ligands: a new class of energetic materials for ammonium perchlorate decomposition catalysis
Yang, Feng; He, Zhiwei; Zhang, Rongzheng; Wang, Quan; CrystEngComm 28 (2026) 1931–1937; doi:10.1039/D5CE01001B

data_7251520
_publ_section_title
;
 MOFs with hydrazide and 3-amino-1,2,4-oxadiazole-substituted
 hydroxytetrazole as novel nitrogen-rich ligands: a new class of energetic
 materials for ammonium perchlorate decomposition catalysis
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1931
_journal_page_last               1937
_journal_paper_doi               10.1039/D5CE01001B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C3 H2 Ag N7 O2'
_chemical_formula_sum            'C3 H2 Ag N7 O2'
_chemical_formula_weight         275.99
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8266(4)
_cell_length_b                   21.9823(18)
_cell_length_c                   6.3898(5)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.45
_cell_volume                     649.83(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6435
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         3.453
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+3.8032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1491
_reflns_number_total             1608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01001b2.cif
_cod_data_source_block           AOTO_Ag_a
_cod_depositor_comments
'Adding full bibliography for 7251519--7251522.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.607
_shelx_res_checksum              39688
_shelx_hkl_checksum              75527