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_7251521
_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         'C6 H8 Cu N14 O6, 2(H2 O)'
_chemical_formula_sum            'C6 H12 Cu N14 O8'
_chemical_formula_weight         471.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-28 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0601(4)
_cell_length_b                   9.1901(5)
_cell_length_c                   10.8846(6)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.90
_cell_volume                     806.05(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0251
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7130
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.901
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0281
_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/[\s^2^(Fo^2^)+(0.0412P)^2^+0.2983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1531
_reflns_number_total             1847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01001b2.cif
_cod_data_source_block           YF_104_a
_cod_depositor_comments
'Adding full bibliography for 7251519--7251522.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251521
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              52302
_shelx_hkl_checksum              32891