Derivatives of 1,5-Diamino-1H-tetrazole: A New Family of Energetic Heterocyclic-Based Salts
Gálvez-Ruiz, Juan Carlos; Holl, Gerhard; Karaghiosoff, Konstantin; Klapötke, Thomas M.; Löhnwitz, Karolin; Mayer, Peter; Nöth, Heinrich; Polborn, Kurt; Rohbogner, Christoph J.; Suter, Max; Weigand, Jan J.; Inorganic Chemistry 44 (2005) 4237–4253; doi:10.1021/ic050104g

data_4331495
_publ_section_title
;
 Derivatives of 1,5-Diamino-1H-tetrazole:&#x00A0; A New Family of
 Energetic Heterocyclic-Based Salts
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4237
_journal_page_last               4253
_journal_paper_doi               10.1021/ic050104g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C H5 N6 1+),(Cl O4 1-)'
_chemical_formula_sum            'C H5 Cl N6 O4'
_chemical_formula_weight         200.56
_chemical_melting_point          370
_chemical_name_systematic        '1,5-Diamino-1H-tetrazolium perchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             17-Jan-05
_audit_creation_method           SHELXL-97
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.022(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.063(3)
_cell_length_b                   5.0125(16)
_cell_length_c                   15.659(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      1.00
_cell_measurement_theta_min      20.00
_cell_volume                     700.5(4)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Siemens SMART Area-detector'
_diffrn_measurement_method       Hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3744
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             408
_exptl_crystal_recrystallization_method
'from conc. MeOH solutions overlayerd with Et2O'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0598P)^2^+0.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                1225
_reflns_number_total             1447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050104gsup4.cif
_cod_data_source_block           weig4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4331495