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_4131931
_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         ' C12 H20 Cl2 Cu N16 O6'
_chemical_formula_sum            'C12 H20 Cl2 Cu N16 O6'
_chemical_formula_weight         618.88
_chemical_name_common            'bis(ditetrazolylbutane) copper(II) chlorate'
_chemical_name_systematic
;
bis(ditetrazolylbutane) copper(II) chlorate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
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'Thu May 25 19:39:46 2017'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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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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;
  1 omega -109.00  -36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   30.0000 73

  2 omega  -25.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -89.0000  152.0000 27

  3 omega -101.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000    0.0000 105

  4 omega   -8.00   73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 81

  5 omega   34.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000  -30.0000 55

  6 omega  -40.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000   60.0000 66

  7 omega   31.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -150.0000 69

;
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8061
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         4.118
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68375
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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    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.900
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0580
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.7013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
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_reflns_number_gt                1756
_reflns_number_total             2186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
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_cod_database_code               4131931
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.899
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