Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion.
Wurzenberger, Maximilian H. H.; Szimhardt, Norbert; Stierstorfer, Jörg; Journal of the American Chemical Society 140 (2018) 3206–3209; doi:10.1021/jacs.7b13230

data_4131934
_publ_section_title
;
 Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and
 Misjudged Energetic Anion.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3206
_journal_page_last               3209
_journal_paper_doi               10.1021/jacs.7b13230
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '3(C5 H8 Cu0.33 N8), 2(Cl O3)'
_chemical_formula_sum            'C15 H24 Cl2 Cu N24 O6'
_chemical_formula_weight         771.02
_chemical_name_common
'tris(ditetrazolylpropyl) copper(II) chlorate'
_chemical_name_systematic
;
tris(ditetrazolylpropyl) copper(II) chlorate'
;
_space_group_crystal_system      trigonal
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_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'
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;
'Mon Aug 01 09:15:29 2016'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 27 2014,17:12:48)
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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)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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;
  1 omega  -77.00  -34.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   60.0000 43

  2 omega   53.00   89.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -90.0000 36

  3 omega   75.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000  120.0000 37

  4 omega  -22.00   73.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  120.0000 95

  5 omega   16.00  101.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000   60.0000 85

  6 omega  -22.00   75.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -120.0000 97

  7 omega   32.00  102.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  -60.0000 70

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_21      0.0331525000
_diffrn_orient_matrix_UB_22      -0.0174113000
_diffrn_orient_matrix_UB_23      0.0357781000
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_diffrn_orient_matrix_UB_33      -0.0338848000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10648
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         4.293
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82300
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.345
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0430P)^2^+0.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                825
_reflns_number_total             989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
_cod_data_source_block           lx365
_cod_original_cell_volume        1496.78(8)
_cod_database_code               4131934
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2013-4
_shelx_res_checksum              15189
_shelx_hkl_checksum              39583