Nitramino-functionalized tetracyclic oxadiazoles as energetic materials with high performance and high stability: crystal structures and energetic properties
Sun, Qi; Lin, Qiuhan; Lu, Ming; CrystEngComm 20 (2018) 4321–; doi:10.1039/C8CE00857D

data_7231062
_publ_section_title
;
 Nitramino-functionalized tetracyclic oxadiazoles as energetic materials
 with high performance and high stability: crystal structures and
 energetic properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4321
_journal_paper_doi               10.1039/C8CE00857D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C H8 N4 O, C8 N12 O8, H2 O'
_chemical_formula_sum            'C9 H10 N16 O10'
_chemical_formula_weight         502.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-15 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.658(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.666(3)
_cell_length_b                   4.5532(5)
_cell_length_c                   14.0610(16)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      3.11
_cell_volume                     1826.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4703
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0565P)^2^+2.3444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1001
_reflns_number_total             1614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00857d2.cif
_cod_data_source_block           1_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7231057--7231063.cif.'
_cod_original_cell_volume        1826.3(4)
_cod_database_code               7231062
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              19410