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_7058947
_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_sum            'C14 H10 Cu N16 O16'
_chemical_formula_weight         721.92
_chemical_name_common
'bis(2-aminotetrazolyl) bis(trinitroresorcinyl) copper(II)'
_chemical_name_systematic
;
bis(2-aminotetrazolyl) bis(trinitroresorcinyl) copper(II)
;
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_space_group_name_Hall           '-P 1'
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'Wed Nov 30 11:47:19 2016'
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2019-10-24 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                79.309(5)
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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,
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 27 2014,17:12:48)
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  1 omega    6.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000   30.0000 90

  2 omega  -21.00    5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   50.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000    0.0000 25

  4 omega  -24.00   51.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  120.0000 75

  5 omega  -41.00   53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000 -120.0000 94

  6 omega  -24.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -150.0000 93

  7 omega  -94.00  -43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  120.0000 51

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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_number            4991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         4.319
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98820
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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,
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.864
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_exptl_crystal_size_min          0.160
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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_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0263P)^2^+0.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
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_reflns_number_gt                2390
_reflns_number_total             2612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03937f2.cif
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_shelx_estimated_absorpt_t_min   0.717
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_shelx_res_checksum              90268