Chemistry of 2,5-diaminotetrazole.
Bauer, Josh; Benz, Maximilian; Klapötke, Thomas M; Stierstorfer, Jörg; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt01480g

data_7710731
_publ_section_title
;
 Chemistry of 2,5-diaminotetrazole.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01480g
_journal_year                    2022
_chemical_formula_moiety         'C7 H7 O3 S, C H6 N7'
_chemical_formula_sum            'C8 H13 N7 O3 S'
_chemical_formula_weight         287.31
_chemical_name_common            '1,3,5-triaminotetrazolium tosylate'
_chemical_name_systematic        '1,3,5-triaminotetrazolium tosylate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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   difmap
_atom_sites_solution_primary     difmap
_audit_creation_date             2021-10-12
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.840(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3104(5)
_cell_length_b                   13.9097(9)
_cell_length_c                   9.8692(6)
_cell_measurement_reflns_used    2555
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      32.1310
_cell_measurement_theta_min      2.1280
_cell_volume                     1277.45(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -93.00 -13.00   1.00    1.00    --  -24.15 -38.00-120.00   80
  2  \w      6.00  67.00   1.00    1.00    --   25.09  38.00-120.00   61
  3  \w     35.00  69.00   1.00    1.00    --   25.09-178.00  90.00   34
  4  \w     -3.00  52.00   1.00    1.00    --   25.09 -77.00  90.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0015831000
_diffrn_orient_matrix_UB_12      -0.0407653000
_diffrn_orient_matrix_UB_13      0.0431406000
_diffrn_orient_matrix_UB_21      -0.0737716000
_diffrn_orient_matrix_UB_22      0.0084925000
_diffrn_orient_matrix_UB_23      0.0112145000
_diffrn_orient_matrix_UB_31      -0.0190624000
_diffrn_orient_matrix_UB_32      -0.0294452000
_diffrn_orient_matrix_UB_33      -0.0564298000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2254
_reflns_number_total             2612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01480g2.cif
_cod_data_source_block           qx360
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710731
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              77134