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_7058936
_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         'C16 H16 Cu N26 O18'
_chemical_formula_sum            'C16 H16 Cu N26 O18'
_chemical_formula_weight         924.09
_chemical_name_common
'tetrakis(1-aminotetrazolyl) bis(phloroglucinato) copper(II) '
_chemical_name_systematic
;
tetrakis(1-aminotetrazolyl) bis(phloroglucinato) 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   mixed
_audit_creation_date
;
'Tue Apr 11 20:42:09 2017'
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_audit_creation_method           SHELXL-2013
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;
2019-08-26 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   17.0430(15)
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CrysAlisPro, Agilent Technologies,
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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)
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_diffrn_measured_fraction_theta_full 0.996
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  1 omega   20.00   48.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931   77.0000  -60.0000 28

  2 omega  -11.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   77.0000 -180.0000 105

  3 omega   -9.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   77.0000   30.0000 98

  4 omega   23.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3869   77.0000   60.0000 71

  5 omega  -53.00   43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931   77.0000  -90.0000 96

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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.2287
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         4.260
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75303
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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            green-yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       stab
_exptl_crystal_F_000             934
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_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.868
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1601
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_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^)+(0.0097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1570
_reflns_number_total             3104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03937f2.cif
_cod_data_source_block           mx172
_cod_database_code               7058936
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.930
_shelxl_version_number           2013-4
_shelx_res_checksum              27641