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_7237177
_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         '	C H4 N5, Cl O4'
_chemical_formula_sum            'C H4 Cl N5 O4'
_chemical_formula_weight         185.54
_chemical_name_common            '2-aminotetrazolium perchlorate'
_chemical_name_systematic
;
2-aminotetrazolium perchlorate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
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'Mon Jan 23 15:04:34 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                90
_cell_angle_beta                 90.247(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5236(4)
_cell_length_b                   8.3025(7)
_cell_length_c                   13.6929(11)
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9410
_cell_measurement_theta_min      4.6570
_cell_volume                     627.95(9)
_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)'
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_diffrn_detector                 'CCD plate'
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;
  1 omega    4.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000  -60.0000 89

  2 omega    8.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -90.0000 30

  3 omega  -10.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   77.0000    0.0000 52

  4 omega   79.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000 -120.0000 30

  5 omega   41.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000 -180.0000 67

  6 omega  -42.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -38.0000  120.0000 86

  7 omega  -86.00    0.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  121.0000  -70.0000 86

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0190779000
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_diffrn_orient_matrix_UB_21      0.0064131000
_diffrn_orient_matrix_UB_22      -0.0331282000
_diffrn_orient_matrix_UB_23      -0.0476714000
_diffrn_orient_matrix_UB_31      -0.1268186000
_diffrn_orient_matrix_UB_32      0.0100839000
_diffrn_orient_matrix_UB_33      -0.0055712000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4330
_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         25.976
_diffrn_reflns_theta_min         4.432
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.087(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0342P)^2^+0.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1098
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx030
_cod_database_code               7237177
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2013-4
_shelx_res_checksum              14973