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_7237175
_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(C H3 N5), 2(Cl O4)'
_chemical_formula_sum            'C8 H24 Cl2 Fe N40 O8'
_chemical_formula_weight         935.42
_chemical_name_common
'hexakis(2-aminotetrazolyl)iron(II) diperchlorate *2 2-aminotetrazole'
_chemical_name_systematic
;
hexakis(2-aminotetrazolyl)iron(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
;
'Sat Jan 14 18:07:35 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                79.072(4)
_cell_angle_beta                 86.098(3)
_cell_angle_gamma                86.476(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5150(3)
_cell_length_b                   10.8300(5)
_cell_length_c                   19.3050(8)
_cell_measurement_reflns_used    5333
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.7620
_cell_measurement_theta_min      4.5310
_cell_volume                     1741.78(13)
_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,
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,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_details
;
  1 omega  -22.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000  -60.0000 125

  2 omega   26.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -30.0000 69

  3 omega   -9.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   60.0000 84

  4 omega   20.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -120.0000 48

  5 omega  -24.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 75

  6 omega  -83.00  -38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000    0.0000 45

  7 omega -109.00  -84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000 -150.0000 25

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0281109000
_diffrn_orient_matrix_UB_12      0.0418548000
_diffrn_orient_matrix_UB_13      0.0199479000
_diffrn_orient_matrix_UB_21      0.0783112000
_diffrn_orient_matrix_UB_22      -0.0233675000
_diffrn_orient_matrix_UB_23      -0.0062465000
_diffrn_orient_matrix_UB_31      0.0080966000
_diffrn_orient_matrix_UB_32      0.0465069000
_diffrn_orient_matrix_UB_33      -0.0311133000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13639
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.348
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.447
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0384P)^2^+0.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5770
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx017
_cod_database_code               7237175
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.841
_shelxl_version_number           2013-4
_shelx_res_checksum              41541