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_7061190
_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 K0.498 N8 O Rb1.502'
_chemical_formula_sum            'C3 K0.5 N8 O Rb1.5'
_chemical_formula_weight         311.86
_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_primary     direct
_audit_creation_date             2021-12-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.31(3)
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                106.32(3)
_cell_formula_units_Z            2
_cell_length_a                   4.4887(9)
_cell_length_b                   7.5710(15)
_cell_length_c                   12.714(3)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.6211
_cell_volume                     409.70(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3076
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.834
_exptl_absorpt_coefficient_mu    9.226
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0301P)^2^+0.4046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1318
_reflns_number_total             1429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04594f2.cif
_cod_data_source_block           bwn18406
_cod_depositor_comments
'Adding full bibliography for 7061189--7061194.cif.'
_cod_original_cell_volume        409.70(16)
_cod_original_formula_sum        'C3 K0.50 N8 O Rb1.50'
_cod_database_code               7061190
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.260
_shelx_estimated_absorpt_t_min   0.225
_olex2_refinement_description
;
1. Shared sites
{Rb1, K1}
{Rb2, K2}
2. Uiso/Uaniso restraints and constraints
Uanis(Rb1) = Uanis(K1)
Uanis(Rb2) = Uanis(K2)
3. Others
 Sof(K1)=1-FVAR(1)
 Sof(Rb1)=FVAR(1)
 Sof(K2)=1-FVAR(2)
 Sof(Rb2)=FVAR(2)
;
_shelx_res_checksum              40154
_olex2_submission_special_instructions 'No special instructions were received'