Alkaline metal and alkaline earth metal salts of di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium perchlorate decomposition
Li, Haibo; Wang, Yanna; Wei, Zhenghe; Xia, Lianghong; Li, Zhimin; Zhang, Tonglai; New Journal of Chemistry 46 (2022) 4462–4469; doi:10.1039/D1NJ04594F

data_7061189
_publ_section_title
;
 Alkaline metal and alkaline earth metal salts of
 di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium
 perchlorate decomposition
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4462
_journal_page_last               4469
_journal_paper_doi               10.1039/D1NJ04594F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C3 H6 N8 Na2 O4'
_chemical_formula_sum            'C3 H6 N8 Na2 O4'
_chemical_formula_weight         264.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-03
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
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_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.2804
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3918
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2206
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_refine_ls_restrained_S_all      1.105
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             2206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04594f2.cif
_cod_data_source_block           bwn17286
_cod_depositor_comments
'Adding full bibliography for 7061189--7061194.cif.'
_cod_original_cell_volume        495.34(19)
_cod_database_code               7061189
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'