Synthesis and Comparison of Copper(II) Complexes with various N-Aminotetrazole Ligands Involving Trinitrophenol Anions
Stierstorfer, Joerg; Wurzenberger, Maximilian Hans Horst; Lommel, Marcus; Gruhne, Michael S.; Szimhardt, Norbert; Bissinger, Benjamin; New Journal of Chemistry 43 (2019) 18193–18202; doi:10.1039/C9NJ03937F

data_7058944
_publ_section_title
;
 Synthesis and Comparison of Copper(II) Complexes with various
 N-Aminotetrazole Ligands Involving Trinitrophenol Anions
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18193
_journal_page_last               18202
_journal_paper_doi               10.1039/C9NJ03937F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C14 H10 Cu N16 O14'
_chemical_formula_sum            'C14 H10 Cu N16 O14'
_chemical_formula_weight         689.92
_chemical_name_common
'bis(2-aminotetrazolyl) copper(II) bis(picrate)'
_chemical_name_systematic
;
bis(2-aminotetrazolyl) copper(II) bis(picrate)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Tue Apr 25 21:57:08 2017'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-26 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.619(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0030(8)
_cell_length_b                   13.5703(11)
_cell_length_c                   6.8287(5)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.9710
_cell_measurement_theta_min      4.4350
_cell_volume                     1202.55(15)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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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_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
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_computing_structure_solution    SIR-92
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_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 0.996
_diffrn_measurement_details
;
  1 omega  -29.00   -2.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -80.0000   88.0000 27

  2 omega  -13.00   72.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  -90.0000 85

  3 omega  -62.00   42.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   77.0000   90.0000 104

  4 omega -100.00   -6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -77.0000  -30.0000 94

  5 omega -100.00   13.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -19.0000  -30.0000 113

  6 omega   42.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  -90.0000 68

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0275080000
_diffrn_orient_matrix_UB_12      -0.0390845000
_diffrn_orient_matrix_UB_13      0.0416593000
_diffrn_orient_matrix_UB_21      -0.0472211000
_diffrn_orient_matrix_UB_22      0.0223393000
_diffrn_orient_matrix_UB_23      -0.0333427000
_diffrn_orient_matrix_UB_31      0.0007284000
_diffrn_orient_matrix_UB_32      -0.0264943000
_diffrn_orient_matrix_UB_33      -0.0894494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9343
_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         25.995
_diffrn_reflns_theta_min         4.238
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70027
_exptl_absorpt_correction_type   multi-scan
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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.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.390
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_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0118P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1648
_reflns_number_total             2359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03937f2.cif
_cod_data_source_block           mx190
_cod_database_code               7058944
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-4
_shelx_res_checksum              57975