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_7237120
_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         '3(C5 H8 Cu0.33 N8), 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 Cu N24 O8'
_chemical_formula_weight         803.02
_chemical_name_common
'tris(1,1-ditetrazolylpropane) copper(II) diperchlorate'
_chemical_name_systematic
;
tris(1,1-ditetrazolylpropane) copper(II) diperchlorate
;
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Thu Jun 23 14:26:03 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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   11.061(5)
_cell_length_b                   11.061(5)
_cell_length_c                   14.622(5)
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.4060
_cell_measurement_theta_min      4.2400
_cell_volume                     1549.3(11)
_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      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -30.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -19.0000    0.0000 124

  2 omega    4.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  150.0000 93

  3 omega  -25.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   30.0000 99

  4 omega    2.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000 -120.0000 83

  5 omega -110.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000 -150.0000 69

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0140009000
_diffrn_orient_matrix_UB_12      -0.0367170000
_diffrn_orient_matrix_UB_13      -0.0342729000
_diffrn_orient_matrix_UB_21      0.0502542000
_diffrn_orient_matrix_UB_22      0.0642691000
_diffrn_orient_matrix_UB_23      -0.0198404000
_diffrn_orient_matrix_UB_31      0.0525750000
_diffrn_orient_matrix_UB_32      0.0003687000
_diffrn_orient_matrix_UB_33      0.0279699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11267
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.240
_diffrn_reflns_theta_min         4.621
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91350
_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            blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0435P)^2^+0.9818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                828
_reflns_number_total             1037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx316
_cod_original_cell_volume        1549.3(17)
_cod_database_code               7237120
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2013-4
_shelx_res_checksum              93263