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_7237181
_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         'C2 H6 Cu N12 O6'
_chemical_formula_sum            'C2 H6 Cu N12 O6'
_chemical_formula_weight         357.73
_chemical_name_common            'bis(2-aminotetrazolyl) dinitrato copper(II)'
_chemical_name_systematic
;
bis(2-aminotetrazolyl) dinitrato copper(II)
;
_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
;
'Mon Dec 05 16:19:34 2016'
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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                 107.469(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
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(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)
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  1 omega  -19.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   30.0000 47

  2 omega   25.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -132.0000    2.0000 69

  3 omega  -42.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932    0.0000 -180.0000 131

  4 omega   60.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000    0.0000 26

  5 omega   -3.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  150.0000 105

  6 omega -106.00  -61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  -60.0000 45

  7 omega -109.00  -64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   90.0000 45

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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_32      0.0150844000
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4198
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         4.307
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76405
_exptl_absorpt_correction_type   multi-scan
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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    2.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.303
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0397P)^2^+0.0655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1024
_reflns_number_total             1121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx588
_cod_database_code               7237181
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2013-4
_shelx_res_checksum              9522