New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof
Yang, Zhen-Li; Wang, Zhen; Cao, Wenli; Li, Tong; Yang, Junqing; Zhang, Jianguo; New Journal of Chemistry 43 (2019) 18637–18646; doi:10.1039/C9NJ04519H

data_7059007
_publ_section_title
;
 New green energetic materials based on unsymmetrically substituted
 pyrazole-tetrazine and hydroperchlorate thereof
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18637
_journal_page_last               18646
_journal_paper_doi               10.1039/C9NJ04519H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C9 H15 Cl N12 O5'
_chemical_formula_weight         406.78
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1ngbwb
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-09 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5165(9)
_cell_length_b                   8.7913(8)
_cell_length_c                   20.3743(19)
_cell_measurement_temperature    298(2)
_cell_volume                     1704.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8072
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8942
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1824
_reflns_number_total             3011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj04519h1.cif
_cod_data_source_block           161126h
_cod_database_code               7059007