Synthesis of energetic salts based on 4-nitro-5-dinitromethyl-1,2,3-1H-triazole
Zhao, Pinxu; Lin, Qiuhan; Huang, Haifeng; Li, Xiaoqiang; Yang, Jun; CrystEngComm 26 (2024) 1730–1737; doi:10.1039/D3CE01184D

data_7248193
_publ_section_title
;
 Synthesis of energetic salts based on
 4-nitro-5-dinitromethyl-1,2,3-1H-triazole
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1730
_journal_page_last               1737
_journal_paper_doi               10.1039/D3CE01184D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C3 H K N6 O6'
_chemical_formula_weight         256.20
_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   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7186(2)
_cell_length_b                   11.5384(3)
_cell_length_c                   8.1605(2)
_cell_measurement_reflns_used    6679
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.976
_cell_measurement_theta_min      4.683
_cell_volume                     818.94(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7864
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0322P)^2^+0.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1522
_reflns_number_total             1579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01184d2.cif
_cod_data_source_block           d8v22023
_cod_depositor_comments
'Adding full bibliography for 7248192--7248195.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248193
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-4
_shelx_res_checksum              34541