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_7237167
_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 Cu N20 O2, 2(Cl O4)'
_chemical_formula_sum            'C4 H16 Cl2 Cu N20 O10'
_chemical_formula_weight         638.82
_chemical_name_common
'diaqua tetrakis(2-aminotetrazolyl) copper(II) diperchlorate'
_chemical_name_systematic
;
diaqua tetrakis(2-aminotetrazolyl) copper(II) diperchlorate
;
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Thu Nov 24 22:02:45 2016'
;
_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
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3883(3)
_cell_length_b                   10.3883(3)
_cell_length_c                   10.0967(8)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3340
_cell_measurement_theta_min      4.3970
_cell_volume                     1089.60(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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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)
;
_computing_data_reduction
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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)
;
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -60.00  -34.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000 -120.0000 26

  2 omega -111.00  -84.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000   90.0000 27

  3 omega  -62.00    6.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   77.0000  -60.0000 68

  4 omega  -22.00   42.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   57.0000 -150.0000 64

  5 omega  -92.00   44.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   19.0000 -180.0000 136

  6 omega   65.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000 -120.0000 44

  7 omega   36.00   61.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000    0.0000 25

  8 omega  -13.00   75.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   30.0000 88

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0112621000
_diffrn_orient_matrix_UB_12      0.0112328000
_diffrn_orient_matrix_UB_13      -0.0682935000
_diffrn_orient_matrix_UB_21      0.0497204000
_diffrn_orient_matrix_UB_22      -0.0440252000
_diffrn_orient_matrix_UB_23      -0.0164358000
_diffrn_orient_matrix_UB_31      -0.0454331000
_diffrn_orient_matrix_UB_32      -0.0509572000
_diffrn_orient_matrix_UB_33      -0.0009596000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8313
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         4.413
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84002
_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            blue
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.6507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                879
_reflns_number_total             1067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx565
_cod_original_cell_volume        1089.60(11)
_cod_original_sg_symbol_H-M      'P 42/n '
_cod_database_code               7237167
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-4
_shelx_res_checksum              36699