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_7237169
_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         'C4 H16 Mn N20 O2, 2(Cl O4)'
_chemical_formula_sum            'C4 H16 Cl2 Mn N20 O10'
_chemical_formula_weight         630.21
_chemical_name_common
'diaqua tetra(2-aminotetrazolyl) manganese(II) diperchlorate'
_chemical_name_systematic
;
diaqua tetra(2-aminotetrazolyl) manganese(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   mixed
_audit_creation_date
;
'Wed May 10 17:13:18 2017'
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_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                78.554(4)
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_cell_length_c                   15.7710(7)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.4940
_cell_volume                     1103.34(11)
_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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_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 0.993
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_diffrn_measurement_details
;
  1 omega  -43.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.1057    0.0000   60.0000 132

  2 omega   13.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.1057 -112.0000  142.0000 69

  3 omega  -36.00   -1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.1057  -57.0000 -120.0000 35

  4 omega  -86.00  -60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.0119 -179.0000   60.0000 26

  5 omega   -3.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.1057   77.0000   30.0000 103

  6 omega   59.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.1057  179.0000   30.0000 51

  7 omega -107.00  -59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.0119 -179.0000  120.0000 48

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0248245000
_diffrn_orient_matrix_UB_12      0.0079357000
_diffrn_orient_matrix_UB_13      0.0453897000
_diffrn_orient_matrix_UB_21      -0.0541414000
_diffrn_orient_matrix_UB_22      -0.0501657000
_diffrn_orient_matrix_UB_23      0.0070700000
_diffrn_orient_matrix_UB_31      0.0747533000
_diffrn_orient_matrix_UB_32      -0.0589192000
_diffrn_orient_matrix_UB_33      0.0087181000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8333
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         4.347
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65379
_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    1.897
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.960
_exptl_crystal_size_mid          0.710
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0450P)^2^+1.6143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3820
_reflns_number_total             4311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx202
_cod_original_cell_volume        1103.34(12)
_cod_database_code               7237169
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2013-4
_shelx_res_checksum              31520