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_7237176
_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(N O3)'
_chemical_formula_sum            'C6 H18 N32 O6 Zn'
_chemical_formula_weight         699.89
_chemical_name_common
'hexakis(1-methyltetrazolyl) zinc(II9 dinitrate'
_chemical_name_systematic
;
hexakis(1-methyltetrazolyl) zinc(II9 dinitrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Mon Mar 27 21:16:30 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                90
_cell_angle_beta                 90.610(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   17.279(2)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.8560
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_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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(compiled Mar 27 2014,17:12:48)
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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)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Sapphire3
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_diffrn_measurement_details
;
  1 omega  -95.00  -66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   19.0000 -120.0000 29

  2 omega   -4.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   19.0000 -120.0000 48

  3 omega -108.00  -65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  120.0000 43

  4 omega  -21.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 96

  5 omega   -1.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  150.0000 87

  6 omega    3.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000   60.0000 95

  7 omega  -15.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000   60.0000 81

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0296900000
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_diffrn_orient_matrix_UB_13      0.0378254000
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_diffrn_orient_matrix_UB_22      0.0856045000
_diffrn_orient_matrix_UB_23      0.0028735000
_diffrn_orient_matrix_UB_31      -0.0655116000
_diffrn_orient_matrix_UB_32      -0.0262350000
_diffrn_orient_matrix_UB_33      0.0156809000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9361
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         4.164
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.123
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_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0752P)^2^+1.0337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1856
_reflns_number_total             2524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx149
_cod_database_code               7237176
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.818
_shelxl_version_number           2013-4
_shelx_res_checksum              54647