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_7060633
_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 H44 N16 O2 Zn, 2(Cl O4)'
_chemical_formula_sum            'C24 H44 Cl2 N16 O10 Zn'
_chemical_formula_weight         853.02
_chemical_name_common
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) zinc(II) diperchlorate'
_chemical_name_systematic
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) zinc(II) diperchlorate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-10-02
_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                96.674(6)
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_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
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_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
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_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      101(2)
_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 1.000
_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    -69.00 -39.00   1.00   22.00    --  -23.68-178.00 -60.00   30
  2  \w    -31.00  -4.00   1.00   22.00    --   24.78 131.00  43.38   27
  3  \w    -39.00  -3.00   1.00   22.00    --   24.78 -77.00-150.00   36
  4  \w     53.00  94.00   1.00   22.00    --   24.78 178.00 150.00   41
  5  \w    -20.00  64.00   1.00   22.00    --   24.78 -99.00 150.00   84
  6  \w    -29.00  -3.00   1.00   22.00    --   24.78 126.00 -69.56   26
  7  \w    -43.00  37.00   1.00   22.00    --   24.78 -37.00-120.00   80
  8  \w     20.00  52.00   1.00   22.00    --   24.78 -77.00-150.00   32
  9  \w    -20.00  12.00   1.00   22.00    --   24.78 -57.00-150.00   32
 10  \w      9.00  92.00   1.00   22.00    --   24.78  57.00   0.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0034480000
_diffrn_orient_matrix_UB_12      0.0416216000
_diffrn_orient_matrix_UB_13      0.0489808000
_diffrn_orient_matrix_UB_21      -0.0649300000
_diffrn_orient_matrix_UB_22      -0.0080727000
_diffrn_orient_matrix_UB_23      0.0003613000
_diffrn_orient_matrix_UB_31      0.0025606000
_diffrn_orient_matrix_UB_32      -0.0490976000
_diffrn_orient_matrix_UB_33      0.0152421000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84770
_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    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0960P)^2^+3.5349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             7369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_original_cell_volume        1802.1(2)
_cod_database_code               7060633
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              62170