Triazene Bridged Energetic Materials Based on Nitrotriazole: Synthesis, Characterization and Laser Ignited Combustion Performance
Jiang, Xiue; Yang, Yalin; Du, Huiying; Yang, Bo; Tang, Pengfei; Wu, Bo; Ma, Congming; Dalton Transactions  (2023) –; doi:10.1039/D2DT04007G

data_7712655
_publ_section_title
;
 Triazene Bridged Energetic Materials Based on Nitrotriazole: Synthesis,
 Characterization and Laser Ignited Combustion Performance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04007G
_journal_year                    2023
_chemical_formula_moiety         'C8 H12 K6 N22 O14, H2 O'
_chemical_formula_sum            'C8 H14 K6 N22 O15'
_chemical_formula_weight         893.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.260(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0707(5)
_cell_length_b                   7.3415(3)
_cell_length_c                   18.2512(7)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.876
_cell_measurement_theta_min      3.318
_cell_volume                     1552.67(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12463
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.933
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1821 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6703.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0639P)^2^+2.7858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2506
_reflns_number_total             3165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04007g2.cif
_cod_data_source_block           6
_cod_database_code               7712655
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.527
_shelx_estimated_absorpt_t_min   0.429
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, H9 of O9
 At 1.2 times of:
  H7 of O7
2. Restrained distances
 K2-O6A \\sim K2-O6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6A \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 K2, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K2, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(K3A)=1-FVAR(1)
 Sof(K3)=FVAR(1)
 Sof(O6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(O6)=Sof(H6A)=Sof(H6B)=FVAR(2)
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
6.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7), O8(H8A,H8B), O9(H9), O6A(H6AA,H6AB)
;
_shelx_res_checksum              1075
_olex2_submission_special_instructions 'No special instructions were received'