Metal salts of fused triazole–triazine as promising energetic materials: crystal structures, energetic properties and high thermal stability
Liu, Shichang; Dong, Zhen; Ye, Zhiwen; New Journal of Chemistry 48 (2024) 16331–16336; doi:10.1039/D4NJ02823F

data_7063419
_publ_section_title
;
 Metal salts of fused triazole--triazine as promising energetic materials:
 crystal structures, energetic properties and high thermal stability
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16331
_journal_page_last               16336
_journal_paper_doi               10.1039/D4NJ02823F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C5 H N9 O6 Rb2'
_chemical_formula_sum            'C5 H N9 O6 Rb2'
_chemical_formula_weight         454.09
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.938(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7439(10)
_cell_length_b                   12.895(2)
_cell_length_c                   12.8216(19)
_cell_measurement_reflns_used    5024
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.27
_cell_volume                     1252.6(3)
_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 0.990
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.265
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    7.865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0302P)^2^+0.0964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2284
_reflns_number_total             3072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02823f2.cif
_cod_data_source_block           DZ221217_Rb_a
_cod_depositor_comments
'Adding full bibliography for 7063418--7063420.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063419
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.694
_shelx_res_checksum              54806