Carbon skeleton: route to investigate high-performance insensitive energetic materials
Wang, Qian; Lu, Ming; New Journal of Chemistry 46 (2022) 6690–6693; doi:10.1039/D1NJ05168G

data_7061376
_publ_section_title
;
 Carbon skeleton: route to investigate high-performance insensitive
 energetic materials
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6690
_journal_page_last               6693
_journal_paper_doi               10.1039/D1NJ05168G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C5 H2 N3 O6, H3 O'
_chemical_formula_sum            'C5 H5 N3 O7'
_chemical_formula_weight         219.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-03 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.221(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.259(4)
_cell_length_b                   7.067(4)
_cell_length_c                   8.126(4)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.56
_cell_volume                     408.9(4)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1606
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 202 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   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         864
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0663P)^2^+0.2715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                628
_reflns_number_total             864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05168g3.cif
_cod_data_source_block           7_a
_cod_depositor_comments
'Adding full bibliography for 7061376--7061378.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7061376
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              54074