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_7237123
_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 Mn0.33 N8), 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 Mn N24 O8'
_chemical_formula_weight         794.42
_chemical_name_common
'tris(1,1-ditetrazolylpropane) manganese(II) diperchlorate'
_chemical_name_systematic
;
tris(1,1-ditetrazolylpropane) manganese(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
;
'Sun Aug 07 07:06:55 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
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.1661(2)
_cell_length_b                   11.1661(2)
_cell_length_c                   14.7523(4)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9770
_cell_measurement_theta_min      5.0370
_cell_volume                     1592.92(6)
_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
;
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      173(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 0.991
_diffrn_measurement_details
;
  1 omega  -79.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   19.0000   30.0000 125

  2 omega  -72.00  -47.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000   90.0000 25

  3 omega  -31.00    9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -87.0000  -97.0000 40

  4 omega  -99.00  -35.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -57.0000   60.0000 64

  5 omega  -15.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  150.0000 90

  6 omega   63.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  120.0000 47

  7 omega   66.00  101.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   77.0000    0.0000 35

  8 omega   34.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  -30.0000 60

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0144877000
_diffrn_orient_matrix_UB_12      0.0510648000
_diffrn_orient_matrix_UB_13      0.0334960000
_diffrn_orient_matrix_UB_21      0.0544462000
_diffrn_orient_matrix_UB_22      0.0500395000
_diffrn_orient_matrix_UB_23      -0.0272059000
_diffrn_orient_matrix_UB_31      -0.0469719000
_diffrn_orient_matrix_UB_32      0.0164323000
_diffrn_orient_matrix_UB_33      -0.0212097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11705
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         4.215
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79136
_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    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0033(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0433P)^2^+0.7064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                925
_reflns_number_total             1036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx372
_cod_original_cell_volume        1592.92(7)
_cod_original_sg_symbol_H-M      ' P -3 c 1'
_cod_database_code               7237123
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-4
_shelx_res_checksum              45738