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_7237171
_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         'C5 H17 Fe N25 O, 2(Cl O4)'
_chemical_formula_sum            'C5 H17 Cl2 Fe N25 O9'
_chemical_formula_weight         698.19
_chemical_name_common
'aqua pentakis(2-aminotetrazole) iron(II) diperchlorate'
_chemical_name_systematic
;
aqua pentakis(2-aminotetrazole) iron(II) diperchlorate
;
_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
;
'Mon Jan 23 19:07:27 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                75.695(5)
_cell_angle_beta                 89.058(5)
_cell_angle_gamma                63.694(6)
_cell_formula_units_Z            2
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_cell_length_c                   15.4054(8)
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.2370
_cell_volume                     1249.66(15)
_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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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   10.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -90.0000 88

  2 omega   45.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000    0.0000 26

  3 omega   72.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000 -180.0000 34

  4 omega  -69.00    5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994    0.0000  120.0000 74

  5 omega  -28.00    3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -90.0000  -82.0000 31

  6 omega  -19.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 87

  7 omega  -75.00  -34.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000    0.0000 41

  8 omega -101.00    4.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000  -30.0000 105

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      0.0628619000
_diffrn_orient_matrix_UB_13      -0.0393751000
_diffrn_orient_matrix_UB_21      -0.0733797000
_diffrn_orient_matrix_UB_22      0.0260882000
_diffrn_orient_matrix_UB_23      0.0185853000
_diffrn_orient_matrix_UB_31      0.0206425000
_diffrn_orient_matrix_UB_32      0.0472531000
_diffrn_orient_matrix_UB_33      0.0197012000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10053
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.144
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91523
_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    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.486
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0762P)^2^+2.1583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4136
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx031
_cod_original_cell_volume        1249.66(14)
_cod_database_code               7237171
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.818
_shelxl_version_number           2013-4
_shelx_res_checksum              79434