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_7719023
_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-propane bis(1-amino-5-nitriminotetrazolato) copper(II)'
_chemical_formula_moiety         'C12 H20 Cu N30 O4'
_chemical_formula_sum            'C12 H20 Cu N30 O4'
_chemical_formula_weight         712.12
_chemical_name_systematic
'1,4-ditetrazol-1-yl-propane 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             2024-01-22
_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                81.323(6)
_cell_angle_beta                 77.233(6)
_cell_angle_gamma                86.399(6)
_cell_formula_units_Z            1
_cell_length_a                   7.1719(5)
_cell_length_b                   8.6415(6)
_cell_length_c                   10.9893(9)
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.6880
_cell_measurement_theta_min      2.3880
_cell_volume                     656.32(9)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     18.00  87.00   1.00    3.00    --   20.19  57.00-180.00   69
  2  \w     -5.00  39.00   1.00    3.00    --   20.19  77.00 150.00   44
  3  \w     -5.00  30.00   1.00    3.00    --   20.19  77.00 -90.00   35
  4  \w    -42.00  37.00   1.00    3.00    --   20.19 -57.00 -90.00   79
  5  \w     -7.00  33.00   1.00    3.00    --   20.19  77.00  30.00   40
  6  \w    -41.00 -14.00   1.00    3.00    --   20.19 -57.00   0.00   27
  7  \w    -43.00  37.00   1.00    3.00    --   20.19 -57.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XCalibur Sapphire 3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0169797000
_diffrn_orient_matrix_UB_12      0.0464474000
_diffrn_orient_matrix_UB_13      0.0495639000
_diffrn_orient_matrix_UB_21      -0.0790362000
_diffrn_orient_matrix_UB_22      -0.0462793000
_diffrn_orient_matrix_UB_23      0.0320700000
_diffrn_orient_matrix_UB_31      0.0613032000
_diffrn_orient_matrix_UB_32      -0.0510043000
_diffrn_orient_matrix_UB_33      0.0313585000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4779
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         1.919
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69839
_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    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0840P)^2^+0.0068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2256
_reflns_number_total             2631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03086a2.cif
_cod_data_source_block           sx013
_cod_original_cell_volume        656.33(9)
_cod_database_code               7719023
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              37602
_shelx_hkl_checksum              70213
_olex2_submission_original_sample_id sx013
_olex2_submission_special_instructions 'No special instructions were received'