Nitrogen-rich Energetic Salts of 1H,1′H-5,5′-Bistetrazole-1,1′-diolate: Synthesis, Characterization, and Thermal Behaviors
Shang, Yu; Jin, Bo; Peng, Ru-Fang; Guo, Zhicheng; Liu, Qiangqiang; Zhao, Jun; Zhang, Qingchun; RSC Adv.  (2016) –; doi:10.1039/C6RA10108A

data_7225142
_publ_section_title
;
 Nitrogen-rich Energetic Salts of
 1H,1&#x2032;H-5,5&#x2032;-Bistetrazole-1,1&#x2032;-diolate: Synthesis,
 Characterization, and Thermal Behaviors
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10108A
_journal_year                    2016
_chemical_formula_sum            'C6 H18 N16 O6'
_chemical_formula_weight         410.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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_method           SHELXL-97
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.222(4)
_cell_angle_beta                 87.207(4)
_cell_angle_gamma                86.316(4)
_cell_formula_units_Z            2
_cell_length_a                   3.5356(14)
_cell_length_b                   13.300(5)
_cell_length_c                   18.164(7)
_cell_measurement_temperature    100(2)
_cell_volume                     811.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.9702
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0910
_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^)+(0.1170P)^2^+4.9911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                4844
_reflns_number_total             5081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra10108a2.cif
_cod_data_source_block           ww
_cod_original_cell_volume        811.3(6)
_cod_database_code               7225142