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_7060638
_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
'C24 H42 Fe N16 O2, C24 H44 Fe N16 O2, 4(Cl O4)'
_chemical_formula_sum            'C48 H86 Cl4 Fe2 N32 O20'
_chemical_formula_weight         1684.98
_chemical_name_common
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) iron(II) diperchlorate'
_chemical_name_systematic
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) iron(II) diperchlorate'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-09-23
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
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_cell_angle_gamma                96.245(3)
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_cell_volume                     1792.38(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
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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 1.000
_diffrn_measured_fraction_theta_max 0.870
_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    -47.00 -20.00   1.00   12.00    --   20.19 -57.00 -30.00   27
  2  \w     -5.00  37.00   1.00   12.00    --   20.19 -57.00 -30.00   42
  3  \w     -7.00  31.00   1.00   12.00    --   20.19  77.00-150.00   38
  4  \w     -7.00  31.00   1.00   12.00    --   20.19  77.00  90.00   38
  5  \w    -44.00  37.00   1.00   12.00    --   20.19 -57.00-150.00   81
  6  \w     -7.00  34.00   1.00   12.00    --   20.19  77.00 -30.00   41
  7  \w    -47.00  37.00   1.00   12.00    --   20.19 -57.00  90.00   84
  8  \w    -44.00   4.00   1.00   12.00    --   20.19 -37.00 -30.00   48
  9  \w     66.00  91.00   1.00   12.00    --   20.19 178.00   0.00   25
 10  \w     32.00  57.00   1.00   12.00    --   20.19  57.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0650477000
_diffrn_orient_matrix_UB_12      0.0080103000
_diffrn_orient_matrix_UB_13      0.0019378000
_diffrn_orient_matrix_UB_21      -0.0012670000
_diffrn_orient_matrix_UB_22      -0.0018672000
_diffrn_orient_matrix_UB_23      -0.0478148000
_diffrn_orient_matrix_UB_31      -0.0001163000
_diffrn_orient_matrix_UB_32      0.0647070000
_diffrn_orient_matrix_UB_33      0.0183800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.887
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0700P)^2^+3.4562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7128
_reflns_number_total             9842
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_database_code               7060638
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