Curious cases of 3,6-dinitropyrazolo[4,3-c]pyrazole-based energetic cocrystals with high nitrogen content: an alternative to salt formation
Jiaheng Zhang; Damon A. Parrish; Jean'ne M. Shreeve; Chem.Commun. 51 (2015) 7337–; doi:10.1039/C5cc01745A

data_7117022
_publ_section_title
;
 Curious cases of 3,6-dinitropyrazolo[4,3-c]pyrazole-based energetic
 cocrystals with high nitrogen content: an alternative to salt formation
;
_journal_name_full               Chem.Commun.
_journal_page_first              7337
_journal_paper_doi               10.1039/C5cc01745A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '2(C2 H4 N4), C4 H2 N6 O4'
_chemical_formula_sum            'C8 H10 N14 O4'
_chemical_formula_weight         366.30
_chemical_name_systematic
; 
 4H-1,2,4-triazol-4-amine 3,6-dinitro-1,4-dihydropyrazolo[4,3-c]pyrazole 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-01
_audit_creation_method           'from SHELXTL CIF, local template and enCIFer'
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                82.822(5)
_cell_angle_beta                 77.868(3)
_cell_angle_gamma                71.330(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4207(13)
_cell_length_b                   6.797(2)
_cell_length_c                   10.530(3)
_cell_measurement_temperature    150(2)
_cell_volume                     358.65(17)
_computing_cell_refinement       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_reduction
;
Bruker SAINT v7.68A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)
;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1298
_reflns_number_total             1460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5cc01745a2.cif
_cod_data_source_block           shrv248
_cod_original_cell_volume        358.62(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117022