Synthesis, characterization and properties of new heat resistant energetic materials based on two C–C bridged pyrazole and benzene skeletons
Zhang, Rongzheng; Xu, Yuangang; Yang, Feng; Wang, Pengcheng; Lin, Qiuhan; Huang, Hui; Lu, Ming; CrystEngComm 25 (2023) 5827–5833; doi:10.1039/D3CE00530E

data_7247464
_publ_section_title
;
 Synthesis, characterization and properties of new heat resistant
 energetic materials based on two C--C bridged pyrazole and benzene
 skeletons
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5827
_journal_page_last               5833
_journal_paper_doi               10.1039/D3CE00530E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H7 N7 O10, C H4 O'
_chemical_formula_sum            'C16 H11 N7 O11'
_chemical_formula_weight         477.32
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2fgrsg
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-05 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.251(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   20.357(3)
_cell_measurement_reflns_used    8882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.46
_cell_volume                     3923.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27370
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_diffrn_reflns_theta_full        24.997
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_diffrn_reflns_theta_min         0.821
_diffrn_source.source            'Ius 2.0'
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_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+2.8248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4468
_reflns_number_total             6638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00530e2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7247464--7247465.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247464
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              75542