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_7710728
_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         'C2 H7 N6, I'
_chemical_formula_sum            'C2 H7 I N6'
_chemical_formula_weight         242.04
_chemical_name_common            '4-Methyl-2,5-aminotetrazolium iodide'
_chemical_name_systematic
;
4-Methyl-2,5-aminotetrazolium iodide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Wed Feb 15 16:55:05 2017'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.229(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0760(3)
_cell_length_b                   11.2519(5)
_cell_length_c                   9.7180(4)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.7250
_cell_measurement_theta_min      4.6400
_cell_volume                     756.18(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   11.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -19.0000   60.0000 26

  2 omega  -21.00    5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -81.0000  -46.0000 26

  3 omega  -23.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 91

  4 omega   21.00  100.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  -30.0000 79

  5 omega  -85.00  -22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -19.0000   60.0000 63

  6 omega -101.00    2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000   60.0000 103

  7 omega -107.00  -45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   60.0000 62

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0027351000
_diffrn_orient_matrix_UB_12      -0.0529835000
_diffrn_orient_matrix_UB_13      0.0391538000
_diffrn_orient_matrix_UB_21      0.0958720000
_diffrn_orient_matrix_UB_22      -0.0133991000
_diffrn_orient_matrix_UB_23      -0.0059539000
_diffrn_orient_matrix_UB_31      0.0362186000
_diffrn_orient_matrix_UB_32      0.0314299000
_diffrn_orient_matrix_UB_33      0.0633323000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         4.210
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1293
_reflns_number_total             1482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01480g2.cif
_cod_data_source_block           mx064
_cod_database_code               7710728
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.681
_shelxl_version_number           2013-4
_shelx_res_checksum              13607