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_7237125
_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         'C30 H48 Cu2 N48, 4(Cl O4)'
_chemical_formula_sum            'C30 H48 Cl4 Cu2 N48 O16'
_chemical_formula_weight         1606.04
_chemical_name_common
'1,2-ditetrazolylpropane copper(II) perchlorate'
_chemical_name_systematic
;
1,2-ditetrazolylpropane copper(II) perchlorate
;
_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   geom
_audit_creation_date
;
'Thu Jun 02 09:16:08 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                99.253(4)
_cell_angle_beta                 102.001(4)
_cell_angle_gamma                114.596(5)
_cell_formula_units_Z            2
_cell_length_a                   13.2260(6)
_cell_length_b                   13.7860(8)
_cell_length_c                   20.2220(8)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.7360
_cell_measurement_theta_min      4.3570
_cell_volume                     3150.0(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -62.00   -7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -57.0000   60.0000 55

  2 omega  -45.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931   38.0000 -150.0000 65

  3 omega  -19.00   23.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000 -180.0000 42

  4 omega  -25.00    0.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000   60.0000 25

  5 omega   15.00   66.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   38.0000    0.0000 51

  6 omega  -46.00   44.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869  -57.0000 -120.0000 90

  7 omega    0.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   57.0000   30.0000 92

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0163229000
_diffrn_orient_matrix_UB_12      -0.0407572000
_diffrn_orient_matrix_UB_13      -0.0123698000
_diffrn_orient_matrix_UB_21      0.0490297000
_diffrn_orient_matrix_UB_22      0.0235441000
_diffrn_orient_matrix_UB_23      0.0306577000
_diffrn_orient_matrix_UB_31      -0.0341838000
_diffrn_orient_matrix_UB_32      -0.0354253000
_diffrn_orient_matrix_UB_33      0.0173424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22717
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         4.151
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       stab
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.163
_refine_diff_density_max         2.982
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0844P)^2^+10.5040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             12300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx280
_cod_database_code               7237125
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2013-4
_shelx_res_checksum              35382