Energetic Isomers of 1,2,4,5-Tetrazine-bis-1,2,4-Triazoles with Low Toxicity.
Shlomovich, Avital; Pechersky, Tali; Cohen, Adva; Yan, Qilong; Kosa, Monica; Petrutik, Nathan; Tal, Noam; Aizikovich, Alexander; Gozin, Michael; Dalton Trans.  (2017) –; doi:10.1039/C7DT00935F

data_7042636
_publ_section_title
;
 Energetic Isomers of 1,2,4,5-Tetrazine-bis-1,2,4-Triazoles with Low
 Toxicity.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00935F
_journal_year                    2017
_chemical_formula_moiety         'C6 H4 N18, C2 H6 O S'
_chemical_formula_sum            'C8 H10 N18 O S'
_chemical_formula_weight         406.40
_chemical_name_common            AATAU-140
_chemical_name_systematic        AS-174
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                79.433(6)
_cell_angle_beta                 61.224(6)
_cell_angle_gamma                73.647(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7539(16)
_cell_length_b                   9.8451(17)
_cell_length_c                   10.1270(18)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.723
_cell_measurement_theta_min      2.159
_cell_volume                     816.6(2)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9080
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.723
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO- Ethyl acetate'
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0656P)^2^+0.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2639
_reflns_number_total             3090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00935f2.cif
_cod_data_source_block           goz11
_cod_database_code               7042636
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              8618