A π-stacking highly stable insensitive energetic inner salt and its insensitive energetic salts
Zhang, Jinhao; Jin, Zhiyuan; Xia, Yunlong; Li, Ying; Hao, Wenjia; Guo, Zhicheng; Wang, Ying; Peng, Rufang; Jin, Bo; CrystEngComm 25 (2023) 3181–3188; doi:10.1039/D3CE00209H

data_7246615
_publ_section_title
;
 A \p-stacking highly stable insensitive energetic inner salt and its
 insensitive energetic salts
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_page_last               3188
_journal_paper_doi               10.1039/D3CE00209H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C3 H5 N7 O2'
_chemical_formula_weight         171.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2815(3)
_cell_length_b                   16.56970(10)
_cell_length_c                   4.7742(3)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      3.48
_cell_volume                     655.13(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2739
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       Block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0611P)^2^+0.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.710
_reflns_Friedel_fraction_max     0.710
_reflns_number_gt                622
_reflns_number_total             1009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00209h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7246615--7246618.cif.'
_cod_database_code               7246615
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              89254