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_7237128
_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(C2 N3 O4)'
_chemical_formula_sum            'C14 H20 Cu N22 O10'
_chemical_formula_weight         720.06
_chemical_name_common
'diaqua bis(di(5H-tetrazol1-yl)propyl) copper(II) cyanodinitromethanide'
_chemical_name_systematic
;
diaqua bis(di(5H-tetrazol1-yl)propyl) copper(II) cyanodinitromethanide'
;
_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   mixed
_audit_creation_date
;
'Thu Jul 07 17:22:40 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                90.390(4)
_cell_angle_beta                 92.808(4)
_cell_angle_gamma                98.412(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4670(5)
_cell_length_b                   10.3140(5)
_cell_length_c                   14.0761(7)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.1440
_cell_measurement_theta_min      4.2210
_cell_volume                     1357.87(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -12.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000    0.0000 117

  2 omega   19.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -180.0000 26

  3 omega   55.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -180.0000 26

  4 omega   45.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000 -180.0000 65

  5 omega  -12.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   77.0000    0.0000 54

  6 omega   18.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -30.0000 57

  7 omega   -8.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 71

  8 omega  -90.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000 -120.0000 76

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0630605000
_diffrn_orient_matrix_UB_12      0.0292257000
_diffrn_orient_matrix_UB_13      0.0025225000
_diffrn_orient_matrix_UB_21      -0.0355203000
_diffrn_orient_matrix_UB_22      -0.0465062000
_diffrn_orient_matrix_UB_23      -0.0337663000
_diffrn_orient_matrix_UB_31      -0.0226423000
_diffrn_orient_matrix_UB_32      -0.0426239000
_diffrn_orient_matrix_UB_33      0.0374069000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11012
_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         25.999
_diffrn_reflns_theta_min         4.231
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75503
_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    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0266P)^2^+1.0037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             5316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx333
_cod_database_code               7237128
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2013-4
_shelx_res_checksum              40343