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_4131930
_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         '	C6 H12 Cu N12, 2(Cl O3)'
_chemical_formula_sum            'C6 H12 Cl2 Cu N12 O6'
_chemical_formula_weight         482.72
_chemical_name_common
'tris(4-amino-1,2,4-triazolyl) copper(II) chlorate'
_chemical_name_systematic
;
tris(4-amino-1,2,4-triazolyl) copper(II) chlorate
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
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;
'Mon May 22 14:20:31 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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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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;
  1 omega   41.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000    0.0000 28

  2 omega   60.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000  -30.0000 47

  3 omega   58.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000  150.0000 48

  4 omega   -1.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  -30.0000 103

  5 omega   38.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000  -90.0000 30

  6 omega  -25.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  150.0000 98

  7 omega  -33.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932    0.0000  150.0000 128

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6915
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         4.204
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68997
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CrysAlisPro, Agilent Technologies,
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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    1.964
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1844
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_refine_ls_R_factor_all          0.1224
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1166
_reflns_number_total             1844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
_cod_data_source_block           mx232
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4131930
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2013-4
_shelx_res_checksum              17179
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