Nitrogen-Rich Metal-Free Salts: a New Look at 5 (Trinitromethyl)tetrazolate Anion as an Energetic Moiety
Chaplygin, Daniil; Larin, Alexander; Muravyev, Nikita V.; Meerov, Dmitry B.; Kosareva, Ekaterina; Kiselev, Vitaly G.; Pivkina, Alla N.; Ananyev, Ivan V.; Fershtat, Leonid; Dalton Transactions  (2021) –; doi:10.1039/D1DT02688G

data_7708207
_publ_section_title
;
 Nitrogen-Rich Metal-Free Salts: a New Look at 5
 (Trinitromethyl)tetrazolate Anion as an Energetic Moiety
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02688G
_journal_year                    2021
_chemical_formula_moiety         'C2 N7 O6, C3 H7 N8'
_chemical_formula_sum            'C5 H7 N15 O6'
_chemical_formula_weight         373.26
_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   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.5546(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9617(5)
_cell_length_b                   12.9060(6)
_cell_length_c                   10.4101(5)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1360.09(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.012
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2475
_reflns_number_total             3974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1dt02688g2.cif
_cod_data_source_block           a_tw
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708207
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014/6
_shelx_res_checksum              24589
_shelx_hkl_checksum              65325