14,16,34,36,54,56,74,76-octanitro-2,4,6,8-tetraoxa-1,3,5,7(1,3) -tetrabenzenacyclooctaphane and its derivatives: Thermally Stable Explosive with Outstanding Properties
Zhang, Cheng Xing; Cheng, Guangbin; xiong, hualin; yang, hongwei; New J. Chem. 41 (2017) 5764–5769; doi:10.1039/C7NJ01057E

data_7056225
_publ_section_title
;
 14,16,34,36,54,56,74,76-octanitro-2,4,6,8-tetraoxa-1,3,5,7(1,3)
 -tetrabenzenacyclooctaphane and its derivatives: Thermally Stable
 Explosive with Outstanding Properties
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5764
_journal_page_last               5769
_journal_paper_doi               10.1039/C7NJ01057E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C26 H12 N8 O20, 2(C4 H8 O2) [+ solvent]'
_chemical_formula_sum            'C34 H28 N8 O24'
_chemical_formula_weight         932.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ngd4n
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.125(2)
_cell_angle_beta                 98.574(2)
_cell_angle_gamma                95.584(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2554(6)
_cell_length_b                   19.5586(9)
_cell_length_c                   20.6007(10)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.92
_cell_volume                     4393.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_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  0.0712
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38630
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         15887
_refine_ls_number_restraints     1327
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.6074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8131
_reflns_number_total             15887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01057e2.cif
_cod_data_source_block           2_sq
_cod_database_code               7056225
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              15571
_shelx_fab_checksum              98249