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_7237179
_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         '	C6 H18 Cu N30, 2(Cl O3)'
_chemical_formula_sum            'C6 H18 Cl2 Cu N30 O6'
_chemical_formula_weight         740.94
_chemical_name_common
'hexakis(1-amino-5H-tetrazolyl)copper(II) chlorate'
_chemical_name_systematic
;
hexakis(1-amino-5H-tetrazolyl)copper(II) chlorate
;
_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   mixed
_audit_creation_date
;
'Wed May 10 14:48:25 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                90
_cell_angle_beta                 93.923(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6517(3)
_cell_length_b                   7.8880(3)
_cell_length_c                   17.1904(5)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1940
_cell_measurement_theta_min      4.7040
_cell_volume                     1305.68(7)
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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)'
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_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
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_diffrn_measured_fraction_theta_full 0.990
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_diffrn_measurement_details
;
  1 omega  -25.00   31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994    0.0000   60.0000 56

  2 omega  -23.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   90.0000 94

  3 omega  -89.00   -1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000  150.0000 88

  4 omega  -97.00  -32.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994    0.0000   60.0000 65

  5 omega -100.00    1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000 -120.0000 101

  6 omega   48.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000   90.0000 62

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0408196000
_diffrn_orient_matrix_UB_12      -0.0736542000
_diffrn_orient_matrix_UB_13      -0.0076934000
_diffrn_orient_matrix_UB_21      0.0488088000
_diffrn_orient_matrix_UB_22      -0.0487519000
_diffrn_orient_matrix_UB_23      0.0232085000
_diffrn_orient_matrix_UB_31      -0.0371126000
_diffrn_orient_matrix_UB_32      0.0168383000
_diffrn_orient_matrix_UB_33      0.0333604000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9613
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         4.182
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94003
_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)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2549
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0647
_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^)+9.7701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2372
_reflns_number_total             2549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx201
_cod_database_code               7237179
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-4
_shelx_res_checksum              8330