Maximization of the energy capability level in transition metal complexes through application of 1-amino- and 2-amino-5H-tetrazole ligands
Szimhardt, Norbert; Wurzenberger, Maximilian H. H.; Zeisel, Lukas; Gruhne, Michael S.; Lommel, Marcus; Stierstorfer, Jörg; Journal of Materials Chemistry A 6 (2018) 16257–; doi:10.1039/C8TA06326E

data_7237168
_publ_section_title
;
 Maximization of the energy capability level in transition metal complexes
 through application of 1-amino- and 2-amino-5H-tetrazole ligands
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16257
_journal_paper_doi               10.1039/C8TA06326E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C6 H18 Cu N30, 2(Cl O4)'
_chemical_formula_sum            'C6 H18 Cl2 Cu N30 O8'
_chemical_formula_weight         772.94
_chemical_name_common
'hexakis(1-aminotetrazolyl)copper(II) perchlorate'
_chemical_name_systematic
;
hexakis(1-aminotetrazolyl)copper(II) perchlorate
;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
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_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Thu Nov 10 12:30:09 2016'
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;
2018-04-04 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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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   -1.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000    0.0000 104

  2 omega   -1.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000  120.0000 104

  3 omega  -65.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   80.0000  250.0000 104

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_diffrn_reflns_theta_max         26.996
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.049
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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)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.471
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_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0931
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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^)+(0.0838P)^2^+6.0145P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            c8ta06326e2.cif
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_cod_database_code               7237168
_shelx_estimated_absorpt_t_min   0.758
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_shelx_res_checksum              74918