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_4131925
_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         '	C10 H20 Cu N16 O2, 2(Cl O3)'
_chemical_formula_sum            'C10 H20 Cl2 Cu N16 O8'
_chemical_formula_weight         626.86
_chemical_name_common
'diaqua bis(ditetrazolyl)propane copper(II) chlorate'
_chemical_name_systematic
;
diaqua bis(ditetrazolyl)propane copper(II) chlorate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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;
'Tue Apr 11 08:20:11 2017'
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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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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)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.996
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;
  1 omega  -57.00   37.40   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   77.0000 -150.0000 118

  2 omega  -42.00   40.40   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   57.0000  -60.0000 103

  3 omega  -99.00  -43.80   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  150.0000 69

  4 omega  -96.00    1.60   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000   90.0000 122

  5 omega   34.00   65.20   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 39

  6 omega   52.00   79.20   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000  -90.0000 34

  7 omega  -23.00   74.60   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   30.0000 122

  8 omega   37.00   61.80   0.8000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000   60.0000 31

;
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_diffrn_orient_matrix_UB_21      0.0098857000
_diffrn_orient_matrix_UB_22      0.0404167000
_diffrn_orient_matrix_UB_23      -0.0324863000
_diffrn_orient_matrix_UB_31      0.0311172000
_diffrn_orient_matrix_UB_32      0.0439814000
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9395
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         4.250
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74568
_exptl_absorpt_correction_type   multi-scan
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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    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.610
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0437P)^2^+2.7975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
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_reflns_number_total             2306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13230_si_002.cif
_cod_data_source_block           mx171
_cod_database_code               4131925
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.819
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_shelx_res_checksum              8324
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