1-Amino-5-nitriminotetrazolate as a promising anion in safe yet powerful energetic coordination compounds.
Benz, Maximilian; Endraß, Simon M J; Klapötke, Thomas M; Stierstorfer, Jörg; Strey, Sadiq; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6156–6166; doi:10.1039/d4dt03086a

data_7719024
_publ_section_title
;
 1-Amino-5-nitriminotetrazolate as a promising anion in safe yet powerful
 energetic coordination compounds.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6156
_journal_page_last               6166
_journal_paper_doi               10.1039/d4dt03086a
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source
'1,4-ditetrazol-1-yl-butane bis(1-amino-5-nitriminotetrazolato) copper(II)'
_chemical_formula_moiety         'C8 H14 Cu N22 O4'
_chemical_formula_sum            'C8 H14 Cu N22 O4'
_chemical_formula_weight         545.95
_chemical_name_systematic
'1,4-ditetrazol-1-yl-butane bis(1-amino-5-nitriminotetrazolato) copper(II)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.076(5)
_cell_angle_beta                 104.597(6)
_cell_angle_gamma                110.881(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5130(5)
_cell_length_b                   10.4994(6)
_cell_length_c                   13.9744(10)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    123
_cell_measurement_theta_max      32.4330
_cell_measurement_theta_min      2.4410
_cell_volume                     991.61(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_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     10.00  94.00   1.00   15.00    --   24.63  38.00 -60.00   84
  2  \w     42.00  97.00   1.00   15.00    --   24.63 178.00-180.00   55
  3  \w    -28.00  -2.00   1.00   15.00    --   24.63 126.00-150.66   26
  4  \w     63.00  97.00   1.00   15.00    --   24.63 178.00  90.00   34
  5  \w     59.00  85.00   1.00   15.00    --   24.63 178.00 -90.00   26
  6  \w    -32.00  -7.00   1.00   15.00    --   24.63 131.00-121.78   25
  7  \w     50.00  77.00   1.00   15.00    --   24.63-131.00 -48.50   27
  8  \w     30.00  63.00   1.00   15.00    --   24.63 -99.00 120.00   33
  9  \w    -44.00  85.00   1.00   15.00    --   24.63   0.00  90.00  129
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XCalibur Sapphire 3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0447427000
_diffrn_orient_matrix_UB_12      -0.0710268000
_diffrn_orient_matrix_UB_13      0.0039946000
_diffrn_orient_matrix_UB_21      -0.0555772000
_diffrn_orient_matrix_UB_22      -0.0098247000
_diffrn_orient_matrix_UB_23      -0.0504715000
_diffrn_orient_matrix_UB_31      0.0769668000
_diffrn_orient_matrix_UB_32      -0.0118494000
_diffrn_orient_matrix_UB_33      -0.0146960000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.638
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4682
_reflns_number_total             6501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03086a2.cif
_cod_data_source_block           sx030
_cod_database_code               7719024
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              58444
_shelx_hkl_checksum              6520
_olex2_submission_original_sample_id sx030
_olex2_submission_special_instructions 'No special instructions were received'