Oxygen-Enriched Metal‒Organic Frameworks Based on 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal Decomposition and Effects on the Decomposition of Ammonium Perchlorate
Yang, Feng; Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Lu, Ming; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c03110

data_4518650
_publ_section_title
;
 Oxygen-Enriched Metal--Organic Frameworks Based on
 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal
 Decomposition and Effects on the Decomposition of Ammonium Perchlorate
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c03110
_journal_year                    2021
_chemical_formula_moiety         'C8 H3 K N12 O16'
_chemical_formula_sum            'C8 H3 K N12 O16'
_chemical_formula_weight         562.32
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 114.942(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.435(8)
_cell_length_b                   7.953(3)
_cell_length_c                   11.759(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.28
_cell_volume                     1987.2(12)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.42
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.735
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.020
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_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0526P)^2^+2.3623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1598
_reflns_number_total             2279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c03110_si_005.cif
_cod_data_source_block           YF_037_a
_cod_original_cell_volume        1987.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518650
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              35910
_shelx_hkl_checksum              12380