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_7237182
_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         ' C3 H9 Cu N17 O6'
_chemical_formula_sum            'C3 H9 Cu N17 O6'
_chemical_formula_weight         442.81
_chemical_name_common            ' tris(1-aminotetrazolyl) dinitrato copper(II)'
_chemical_name_systematic
;
 tris(1-aminotetrazolyl) dinitrato copper(II)
;
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Fri Nov 11 16:42:26 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                 106.027(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.301(5)
_cell_length_b                   6.684(5)
_cell_length_c                   15.203(5)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8580
_cell_measurement_theta_min      5.0120
_cell_volume                     1494.4(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -79.00  -32.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000 -180.0000 47

  2 omega -111.00  -33.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000   90.0000 78

  3 omega   57.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  120.0000 43

  4 omega   28.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   90.0000 40

  5 omega  -22.00   28.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -120.0000 50

  6 omega   -2.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000   90.0000 102

  7 omega  -38.00   15.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000  -30.0000 53

  8 omega   43.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -120.0000 32

  9 omega   80.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000   90.0000 28

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0216472000
_diffrn_orient_matrix_UB_12      -0.0714496000
_diffrn_orient_matrix_UB_13      0.0334278000
_diffrn_orient_matrix_UB_21      0.0316133000
_diffrn_orient_matrix_UB_22      -0.0210943000
_diffrn_orient_matrix_UB_23      -0.0251912000
_diffrn_orient_matrix_UB_31      0.0293005000
_diffrn_orient_matrix_UB_32      0.0755896000
_diffrn_orient_matrix_UB_33      0.0245790000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6665
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         4.106
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97478
_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    1.968
_exptl_crystal_description       rod
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2567
_reflns_number_total             2808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx543
_cod_database_code               7237182
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-4
_shelx_res_checksum              68602