Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles
Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg; New Journal of Chemistry 45 (2021) 11042–11050; doi:10.1039/D1NJ01675J

data_7060626
_publ_section_title
;
 Tailoring the properties of 3d transition metal complexes with different
 N-cycloalkyl-substituted tetrazoles
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11042
_journal_page_last               11050
_journal_paper_doi               10.1039/D1NJ01675J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C48 H84 Cu2 N32 O2, 4(Cl O4)'
_chemical_formula_sum            'C48 H84 Cl4 Cu2 N32 O18'
_chemical_formula_weight         1666.35
_chemical_name_common
'aqua tetrakis(1-cyclopentyl-5H-tetrazole) copper(II) diperchlorate'
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'aqua tetrakis(1-cyclopentyl-5H-tetrazole) copper(II) diperchlorate'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_creation_date             2020-05-15
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_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
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_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -109.00 -83.00   1.00   10.00    --  -28.86 178.00-180.00   26
  2  \w   -104.00 -51.00   1.00   10.00    --  -28.86-178.00 -30.00   53
  3  \w   -101.00 -63.00   1.00   10.00    --  -28.86 178.00 120.00   38
  4  \w     21.00 100.00   1.00   10.00    --   29.64  57.00  30.00   79
  5  \w     82.00 112.00   1.00   10.00    --   29.64-178.00  60.00   30
  6  \w     53.00  95.00   1.00   10.00    --   29.64  57.00-180.00   42
  7  \w      6.00  91.00   1.00   10.00    --   29.64-127.00 178.00   85
  8  \w    -46.00  83.00   1.00   10.00    --   29.64 -19.00-150.00  129
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      0.0322600000
_diffrn_orient_matrix_UB_13      0.0441773000
_diffrn_orient_matrix_UB_21      -0.0046552000
_diffrn_orient_matrix_UB_22      -0.0463956000
_diffrn_orient_matrix_UB_23      0.0328793000
_diffrn_orient_matrix_UB_31      0.0625395000
_diffrn_orient_matrix_UB_32      0.0027337000
_diffrn_orient_matrix_UB_33      0.0034279000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.302
_diffrn_reflns_theta_min         1.946
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88728
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.681
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8487
_reflns_number_total             11483
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
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