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_7237173
_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 N30 Zn, 2(C H3 N5), 2(Cl O4)'
_chemical_formula_sum            'C8 H24 Cl2 N40 O8 Zn'
_chemical_formula_weight         944.94
_chemical_name_common
'hexakis(2-aminotetrazolyl) zinc(II) diperchlorate *2 2-aminotetrazole'
_chemical_name_systematic
;
hexakis(2-aminotetrazolyl) zinc(II) diperchlorate *2 2-aminotetrazole
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Tue Jan 17 07:57:06 2017'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                79.175(3)
_cell_angle_beta                 86.100(2)
_cell_angle_gamma                86.315(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5016(2)
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_cell_length_c                   19.2662(6)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.4030
_cell_measurement_theta_min      4.4230
_cell_volume                     1731.63(8)
_computing_cell_refinement
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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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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_details
;
  1 omega  -99.00  -17.10   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  -30.0000 117

  2 omega   -6.00   41.60   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   57.0000  120.0000 68

  3 omega   -2.00   85.50   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000 -150.0000 125

  4 omega   31.00   75.80   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -150.0000 64

  5 omega  -22.00   74.60   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 138

  6 omega    3.00   95.40   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000   90.0000 132

  7 omega   27.00   69.00   0.7000   37.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   90.0000 60

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      0.0389470000
_diffrn_orient_matrix_UB_13      0.0247580000
_diffrn_orient_matrix_UB_21      -0.0036427000
_diffrn_orient_matrix_UB_22      0.0539959000
_diffrn_orient_matrix_UB_23      -0.0273351000
_diffrn_orient_matrix_UB_31      -0.0827641000
_diffrn_orient_matrix_UB_32      0.0069334000
_diffrn_orient_matrix_UB_33      0.0070272000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14327
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.315
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94744
_exptl_absorpt_correction_type   multi-scan
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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,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0374P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5317
_reflns_number_total             6784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx021
_cod_database_code               7237173
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-4
_shelx_res_checksum              19181