Highly functional energetic complexes: stability tuning through coordination diversity of isomeric propyl-linked ditetrazoles
Szimhardt, Norbert; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Lechner, Jasmin T.; Reichherzer, Hannes; Unger, Cornelia C.; Stierstorfer, Jörg; Journal of Materials Chemistry A 6 (2018) 6565–; doi:10.1039/C8TA01412D

data_7237122
_publ_section_title
;
 Highly functional energetic complexes: stability tuning through
 coordination diversity of isomeric propyl-linked ditetrazoles
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6565
_journal_paper_doi               10.1039/C8TA01412D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C5 H8 N8'
_chemical_formula_sum            'C5 H8 N8'
_chemical_formula_weight         180.19
_chemical_name_common            1,2-ditetrazolylpropane
_chemical_name_systematic
;
1,2-ditetrazolylpropane
;
_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
_audit_creation_date
;
'Wed Nov 23 15:53:49 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.685(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6063(6)
_cell_length_b                   6.5631(4)
_cell_length_c                   11.7632(7)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.8630
_cell_measurement_theta_min      4.9310
_cell_volume                     818.78(8)
_computing_cell_refinement
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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_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)
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_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -41.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -38.0000    0.0000 94

  2 omega   41.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000    0.0000 34

  3 omega  -13.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  150.0000 88

  4 omega  -64.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  -60.0000 58

  5 omega   34.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -150.0000 47

  6 omega  -93.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   19.0000    0.0000 137

  7 omega -108.00  -72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  150.0000 36

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0289123000
_diffrn_orient_matrix_UB_12      0.0703349000
_diffrn_orient_matrix_UB_13      0.0374220000
_diffrn_orient_matrix_UB_21      0.0601563000
_diffrn_orient_matrix_UB_22      0.0371370000
_diffrn_orient_matrix_UB_23      0.0166623000
_diffrn_orient_matrix_UB_31      -0.0027370000
_diffrn_orient_matrix_UB_32      0.0732987000
_diffrn_orient_matrix_UB_33      -0.0442836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6419
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         4.654
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90909
_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    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0457P)^2^+0.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1387
_reflns_number_total             1598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx561
_cod_database_code               7237122
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2013-4
_shelx_res_checksum              69087