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_4131926
_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         'C8 H20 Cl Cu N20 O3, Cl O3'
_chemical_formula_sum            'C8 H20 Cl2 Cu N20 O6'
_chemical_formula_weight         626.88
_chemical_name_common
'tetrakis(1-methyl-5-aminotetrazolyl) chlorato copper(II) chlorate'
_chemical_name_systematic
;
tetrakis(1-methyl-5-aminotetrazolyl) chlorato copper(II) chlorate
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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'Tue Apr 18 07:24:59 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)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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  1 omega  -80.00  -45.00   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   30.0000 50

  2 omega  -22.00   71.10   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -150.0000 133

  3 omega   -1.00  101.20   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  -30.0000 146

  4 omega   -7.00   72.10   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   90.0000 113

  5 omega   14.00   49.00   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -77.0000    0.0000 50

  6 omega  -23.00  105.10   0.7000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000  -30.0000 183

;
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.182
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97487
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.832
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_refine_ls_R_factor_gt           0.0853
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+20.9963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2549
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_reflns_number_gt                3224
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
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