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_4131927
_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 H16 Cl2 Cu N16 O6'
_chemical_formula_sum            'C8 H16 Cl2 Cu N16 O6'
_chemical_formula_weight         566.81
_chemical_name_common
'dichlorato tetrakis(1-methyltetrazolyl)copper(II)'
_chemical_name_systematic
;
dichlorato tetrakis(1-methyltetrazolyl)copper(II)

;
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_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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;
'Fri Apr 21 09:49:16 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)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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;
  1 omega  -99.00   -1.70   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000 -150.0000 139

  2 omega  -98.00    0.00   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000   60.0000 140

  3 omega -109.00  -43.90   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000   60.0000 93

  4 omega   55.00   87.20   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000    0.0000 46

  5 omega    5.00   74.30   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -30.0000 99

  6 omega   -3.00  102.00   0.7000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932    0.0000 -180.0000 150

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_diffrn_orient_matrix_UB_33      0.0412846000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7926
_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         25.994
_diffrn_reflns_theta_min         4.339
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98001
_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    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0271P)^2^+0.6161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1852
_reflns_number_total             2038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
_cod_data_source_block           mx183
_cod_database_code               4131927
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_shelxl_version_number           2013-4
_shelx_res_checksum              52841
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