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_7719026
_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
;
bis(1-azidopropyl-5H-tetrazole) bis(1-amino-5-nitriminotetrazolato) 
copper(II)
;
_chemical_formula_moiety         'C10 H18 Cu N28 O4'
_chemical_formula_sum            'C10 H18 Cu N28 O4'
_chemical_formula_weight         658.06
_chemical_name_systematic
;
bis(1-azidopropyl-5H-tetrazole) bis(1-amino-5-nitriminotetrazolato) 
copper(II)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-18
_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
_cell_angle_beta                 92.536(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4578(7)
_cell_length_b                   5.8393(4)
_cell_length_c                   18.8934(13)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    123
_cell_measurement_theta_max      32.3520
_cell_measurement_theta_min      3.5430
_cell_volume                     1262.83(14)
_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 1.000
_diffrn_measured_fraction_theta_max 0.920
_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    -96.00 -50.00   1.00    7.50    --  -23.53-178.00 -30.00   46
  2  \w     50.00  85.00   1.00    7.50    --   24.78 178.00  90.00   35
  3  \w     22.00  64.00   1.00    7.50    --   24.78 -99.00-180.00   42
  4  \w     -3.00  96.00   1.00    7.50    --   24.78  19.00-150.00   99
  5  \w     10.00  61.00   1.00    7.50    --   24.78 -99.00 -60.00   51
  6  \w    -29.00  -3.00   1.00    7.50    --   24.78 128.00  54.09   26
  7  \w    -30.00  -5.00   1.00    7.50    --   24.78 127.00 138.54   25
  8  \w      9.00  34.00   1.00    7.50    --   24.78  57.00 -60.00   25
  9  \w    -29.00  -4.00   1.00    7.50    --   24.78 126.00  21.04   25
 10  \w     -2.00  95.00   1.00    7.50    --   24.78  19.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XCalibur Sapphire 3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0212034000
_diffrn_orient_matrix_UB_12      -0.0326725000
_diffrn_orient_matrix_UB_13      -0.0343694000
_diffrn_orient_matrix_UB_21      0.0344053000
_diffrn_orient_matrix_UB_22      -0.1009243000
_diffrn_orient_matrix_UB_23      0.0023244000
_diffrn_orient_matrix_UB_31      -0.0470023000
_diffrn_orient_matrix_UB_32      -0.0591386000
_diffrn_orient_matrix_UB_33      0.0149994000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.806
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96744
_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            violet
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0436P)^2^+0.5804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3095
_reflns_number_total             4314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03086a2.cif
_cod_data_source_block           sx008
_cod_database_code               7719026
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              55050
_shelx_hkl_checksum              79964
_olex2_submission_original_sample_id sx008
_olex2_submission_special_instructions 'No special instructions were received'