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_7060639
_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         'C12 H20 Cu2 N20'
_chemical_formula_sum            'C12 H20 Cu2 N20'
_chemical_formula_weight         571.56
_chemical_name_common
' 1-cyclopropyl-5H-tetrazole copper(II) azide'
_chemical_name_systematic
' diazido 1-cyclopropyl-5H-tetrazole copper(II) '
_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   geom
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-07-27
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.106(16)
_cell_angle_beta                 82.860(18)
_cell_angle_gamma                89.884(17)
_cell_formula_units_Z            2
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_cell_length_b                   10.817(2)
_cell_length_c                   16.387(3)
_cell_measurement_reflns_used    637
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      24.3490
_cell_measurement_theta_min      3.7270
_cell_volume                     1069.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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    -44.00  50.00   1.00   70.00    --  -20.37  57.00 -30.00   94
  2  \w    -90.00   3.00   1.00   70.00    --  -20.37 -57.00-180.00   93
  3  \w     -2.00  92.00   1.00   70.00    --   21.23  57.00  90.00   94
  4  \w    -12.00  29.00   1.00   70.00    --   21.23  77.00-180.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0388119000
_diffrn_orient_matrix_UB_12      -0.0201491000
_diffrn_orient_matrix_UB_13      0.0440207000
_diffrn_orient_matrix_UB_21      -0.1061015000
_diffrn_orient_matrix_UB_22      -0.0023825000
_diffrn_orient_matrix_UB_23      -0.0100322000
_diffrn_orient_matrix_UB_31      0.0122573000
_diffrn_orient_matrix_UB_32      -0.0647847000
_diffrn_orient_matrix_UB_33      -0.0010751000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1598
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6103
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88770
_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            brown
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       platelet
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0778
_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^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2317
_reflns_number_total             4320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px273
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_database_code               7060639
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              58301