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_7237131
_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         'C10 H20 Cu N16 O2, 2(Cl O4)'
_chemical_formula_sum            'C10 H20 Cl2 Cu N16 O10'
_chemical_formula_weight         658.86
_chemical_name_common
'bis(ditetrazolylpropanyl) copper(II) perchlorate dihydrate'
_chemical_name_systematic
;
bis(ditetrazolylpropanyl) copper(II) perchlorate dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Wed Nov 09 04:21:27 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                 109.217(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4824(4)
_cell_length_b                   14.4398(5)
_cell_length_c                   10.7195(5)
_cell_measurement_reflns_used    6456
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      30.6730
_cell_measurement_theta_min      4.8440
_cell_volume                     1239.81(10)
_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      233(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 0.996
_diffrn_measurement_details
;
  1 omega  -46.00   94.70   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -19.0000  -60.0000 201

  2 omega  -24.00   69.10   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -100.0000  153.0000 133

  3 omega  -51.00   39.30   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   57.0000 -120.0000 129

  4 omega  -32.00   -0.50   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  131.0000  -31.0645 45

  5 omega  -26.00    0.60   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  128.0000   30.9452 38

  6 omega  -70.00   24.50   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  100.0000 -101.0000 135

  7 omega  -84.00    4.20   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000 -150.0000 126

  8 omega -102.00    3.00   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -38.0000  -30.0000 150

  9 omega  -98.00   -4.90   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  -90.0000 133

 10 omega  -98.00   -4.90   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000   90.0000 133

 11 omega -109.00  -74.70   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  -60.0000 49

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0043910000
_diffrn_orient_matrix_UB_12      -0.0421789000
_diffrn_orient_matrix_UB_13      0.0326303000
_diffrn_orient_matrix_UB_21      -0.0467640000
_diffrn_orient_matrix_UB_22      -0.0202075000
_diffrn_orient_matrix_UB_23      -0.0613274000
_diffrn_orient_matrix_UB_31      0.0750933000
_diffrn_orient_matrix_UB_32      -0.0150463000
_diffrn_orient_matrix_UB_33      -0.0090538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18445
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.222
_diffrn_reflns_theta_min         4.235
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83957
_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    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0663P)^2^+1.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2224
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx536
_cod_database_code               7237131
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2013-4
_shelx_res_checksum              38214