Energetic derivatives of 4,4′,5,5′-tetranitro-2H,2′H-3,3′-bipyrazole (TNBP): synthesis, characterization and promising properties
Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.; Journal of Materials Chemistry A 6 (2018) 5136–; doi:10.1039/C7TA11172J

data_7236680
_publ_section_title
;
 Energetic derivatives of
 4,4&#x2032;,5,5&#x2032;-tetranitro-2H,2&#x2032;H-3,3&#x2032;-bipyrazole
 (TNBP): synthesis, characterization and promising properties
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5136
_journal_paper_doi               10.1039/C7TA11172J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C6 N8 O8, 2(H5 N2), H2 O'
_chemical_formula_sum            'C6 H12 N12 O9'
_chemical_formula_weight         396.28
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-16 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.434(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.534(7)
_cell_length_b                   3.7499(9)
_cell_length_c                   18.811(5)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.946
_cell_measurement_theta_min      3.353
_cell_volume                     1460.7(7)
_computing_cell_refinement       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_reduction
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_publication_material  'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6763
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         3.936
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0714P)^2^+3.5558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                981
_reflns_number_total             1784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta11172j2.cif
_cod_data_source_block           shrv582_c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7236680
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.997