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_7237174
_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 Fe N30, 2(Cl O4)'
_chemical_formula_sum            'C6 H18 Cl2 Fe N30 O8'
_chemical_formula_weight         765.25
_chemical_name_common
'hexakis(1-aminotetrazolyl)iron(II) perchlorate'
_chemical_name_systematic
;
hexakis(1-aminotetrazolyl)iron(II) perchlorate
;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Sun Dec 25 08:56:57 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,
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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)'
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;
  1 omega -109.00  -80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   90.0000 29

  2 omega  -81.00  -45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  120.0000 36

  3 omega  -24.00   75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 99

  4 omega    1.00   82.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  150.0000 81

  5 omega    5.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000   60.0000 94

  6 omega  -24.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000   60.0000 124

;
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_diffrn_orient_matrix_UB_22      -0.0275046000
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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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.248
_diffrn_reflns_theta_min         4.315
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92266
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+3.8766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2492
_reflns_number_total             2898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx623
_cod_original_cell_volume        2158.70(13)
_cod_database_code               7237174
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-4
_shelx_res_checksum              79121