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_7058951
_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(2-aminotetrazolyl) bis(phloroglucinato) copper(II)'
_chemical_name_systematic
;
tetrakis(2-aminotetrazolyl) bis(phloroglucinato) copper(II)
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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;
'Wed Apr 12 16:27:45 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.
;
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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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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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_diffrn_measured_fraction_theta_full 0.995
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;
  1 omega  -82.00   47.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   19.0000 -150.0000 129

  2 omega  -98.00  -47.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000 -180.0000 51

  3 omega -101.00  -24.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000   60.0000 77

  4 omega -109.00  -45.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000 -120.0000 64

  5 omega -109.00  -69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000   90.0000 40

  6 omega   25.00   73.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   90.0000 48

  7 omega   40.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 25

  8 omega  -21.00   12.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 33

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      0.0438021000
_diffrn_orient_matrix_UB_21      -0.0885979000
_diffrn_orient_matrix_UB_22      -0.0312509000
_diffrn_orient_matrix_UB_23      -0.0354794000
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_diffrn_orient_matrix_UB_33      -0.0364219000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6244
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         4.261
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98572
_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            colorless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.398
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0332P)^2^+0.0636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2592
_reflns_number_total             3143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03937f2.cif
_cod_data_source_block           mx174
_cod_original_cell_volume        804.01(14)
_cod_database_code               7058951
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-4
_shelx_res_checksum              84081