Synthesis and properties of gem-dinitro energetic salts based on 1,2,4-oxadiazole with low impact sensitivity
Lu, Tian; He, Yuna; Song, Jia; Hou, Zhengwen; Yin, Hongquan; Fan, Guijuan; Chen, Fu-Xue; New Journal of Chemistry 45 (2021) 526–529; doi:10.1039/D0NJ05530A

data_7060158
_publ_section_title
;
 Synthesis and properties of gem-dinitro energetic salts based on
 1,2,4-oxadiazole with low impact sensitivity
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              526
_journal_page_last               529
_journal_paper_doi               10.1039/D0NJ05530A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C4 H3 Cl N4 O5'
_chemical_formula_weight         222.55
_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-2014
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.794(9)
_cell_angle_gamma                90
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_cell_length_b                   15.100(5)
_cell_length_c                   6.171(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.31
_cell_volume                     821.5(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.471
_exptl_crystal_colour            coulourness
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.4137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1916
_reflns_number_total             2032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05530a2.cif
_cod_data_source_block           -Cl-
_cod_depositor_comments
'Adding full bibliography for 7060157--7060159.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060158
_shelxl_version_number           2014-3
_shelx_res_checksum              76795
_shelx_hkl_checksum              33595