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_7237184
_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 N25 O Zn, 2(Cl O4)'
_chemical_formula_sum            'C5 H17 Cl2 N25 O9 Zn'
_chemical_formula_weight         707.71
_chemical_name_common
'aqua penta(2-aminotetrazolyl)zinc(II) perchlorate'
_chemical_name_systematic
;
aqua penta(2-aminotetrazolyl)zinc(II) perchlorate
;
_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 Dec 24 21:14:42 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                75.918(5)
_cell_angle_beta                 89.336(5)
_cell_angle_gamma                63.584(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4977(6)
_cell_length_b                   9.9017(5)
_cell_length_c                   15.3665(8)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.8670
_cell_measurement_theta_min      4.4820
_cell_volume                     1247.54(14)
_computing_cell_refinement
;
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_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)
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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 0.996
_diffrn_measurement_details
;
  1 omega  -54.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   38.0000  -30.0000 91

  2 omega    7.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   77.0000  -30.0000 30

  3 omega   14.00   39.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   57.0000 -120.0000 25

  4 omega   11.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   57.0000 -150.0000 89

  5 omega   40.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000 -150.0000 26

  6 omega  -21.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000   90.0000 91

  7 omega   53.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   57.0000  120.0000 34

  8 omega  -60.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   77.0000  -30.0000 45

  9 omega -107.00  -54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000  -90.0000 53

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0510784000
_diffrn_orient_matrix_UB_12      -0.0230889000
_diffrn_orient_matrix_UB_13      0.0265808000
_diffrn_orient_matrix_UB_21      0.0452580000
_diffrn_orient_matrix_UB_22      -0.0110335000
_diffrn_orient_matrix_UB_23      0.0398316000
_diffrn_orient_matrix_UB_31      -0.0488211000
_diffrn_orient_matrix_UB_32      0.0789292000
_diffrn_orient_matrix_UB_33      -0.0000437000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9906
_diffrn_reflns_point_group_measured_fraction_full 0.995
_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         4.251
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81997
_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    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.754
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0757P)^2^+2.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4264
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx622
_cod_database_code               7237184
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2013-4
_shelx_res_checksum              64