#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:05:48 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060621
loop_
_publ_author_name
'Braun, Vanessa'
'Wurzenberger, Maximilian H. H.'
'Weippert, Valentin'
'Stierstorfer, Jörg'
_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 Cu N10 O6'
_chemical_formula_sum            'C12 H20 Cu N10 O6'
_chemical_formula_weight         463.92
_chemical_name_common
'dinitrato di(1-cyclobutyl-5H-tetrazolyl copper(II)'
_chemical_name_systematic
'dinitrato di(1-cyclobutyl-5H-tetrazolyl copper(II)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-06-12
_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                90
_cell_angle_beta                 92.052(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4782(13)
_cell_length_b                   6.3738(3)
_cell_length_c                   9.7644(5)
_cell_measurement_reflns_used    1248
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.1340
_cell_measurement_theta_min      3.7890
_cell_volume                     900.49(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  50.00   1.00   25.00    --  -20.37  57.00   0.00   94
  2  ω    -90.00   3.00   1.00   25.00    --  -20.37 -57.00-150.00   93
  3  ω     -2.00  92.00   1.00   25.00    --   21.23  57.00 120.00   94
  4  ω    -12.00  31.00   1.00   25.00    --   21.23  77.00-150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0369315000
_diffrn_orient_matrix_UB_12      0.0549541000
_diffrn_orient_matrix_UB_13      -0.0295755000
_diffrn_orient_matrix_UB_21      0.0161366000
_diffrn_orient_matrix_UB_22      0.0321220000
_diffrn_orient_matrix_UB_23      0.0661805000
_diffrn_orient_matrix_UB_31      0.0278624000
_diffrn_orient_matrix_UB_32      -0.0913412000
_diffrn_orient_matrix_UB_33      0.0054646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0506
_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/[σ²(Fo²)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1429
_reflns_number_total             1833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px226
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060621
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.500000 0.0213(2) Uani 1 2 d S . P . .
O1 O 0.57688(18) 0.2484(4) 0.4612(2) 0.0241(6) Uani 1 1 d . . . . .
O2 O 0.53070(18) 0.3550(4) 0.2583(2) 0.0289(6) Uani 1 1 d . . . . .
O3 O 0.63834(18) 0.1168(4) 0.2805(2) 0.0307(6) Uani 1 1 d . . . . .
N5 N 0.5827(2) 0.2378(4) 0.3285(3) 0.0235(7) Uani 1 1 d . . . . .
N1 N 0.6114(2) 0.6748(4) 0.4921(3) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.7235(2) 0.8823(4) 0.5425(3) 0.0228(7) Uani 1 1 d . . . . .
N2 N 0.6841(2) 0.6314(4) 0.4111(3) 0.0277(7) Uani 1 1 d . . . . .
N3 N 0.7520(2) 0.7548(5) 0.4407(3) 0.0267(7) Uani 1 1 d . . . . .
C1 C 0.6390(3) 0.8325(5) 0.5720(3) 0.0229(8) Uani 1 1 d . . . . .
C2 C 0.7854(3) 1.0447(6) 0.6009(4) 0.0252(8) Uani 1 1 d . . . . .
C3 C 0.8728(3) 0.9598(7) 0.6702(5) 0.0321(9) Uani 1 1 d . . . . .
C6 C 0.8199(3) 1.1989(6) 0.4951(4) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.9425(3) 1.1385(7) 0.6667(4) 0.0349(10) Uani 1 1 d . . . . .
C5 C 0.8968(4) 1.3092(7) 0.5759(5) 0.0414(11) Uani 1 1 d . . . . .
H6A H 0.774(3) 1.287(6) 0.454(3) 0.016(9) Uiso 1 1 d . . . . .
H2 H 0.751(2) 1.106(5) 0.662(4) 0.014(8) Uiso 1 1 d . . . . .
H6B H 0.838(3) 1.131(7) 0.419(5) 0.048(14) Uiso 1 1 d . . . . .
H5A H 0.944(4) 1.382(7) 0.525(5) 0.058(15) Uiso 1 1 d . . . . .
H1 H 0.610(2) 0.893(5) 0.632(3) 0.009(8) Uiso 1 1 d . . . . .
H3A H 0.894(3) 0.854(7) 0.624(5) 0.042(13) Uiso 1 1 d . . . . .
H5B H 0.872(3) 1.416(8) 0.625(5) 0.046(13) Uiso 1 1 d . . . . .
H4A H 0.958(3) 1.187(7) 0.760(4) 0.042(12) Uiso 1 1 d . . . . .
H4B H 0.998(4) 1.089(8) 0.629(5) 0.056(14) Uiso 1 1 d . . . . .
H3B H 0.870(4) 0.908(9) 0.750(6) 0.077(18) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0 3_666 . ?
N1 Cu1 O1 90.93(11) 3_666 . ?
N1 Cu1 O1 89.07(11) . . ?
N1 Cu1 O1 89.07(11) 3_666 3_666 ?
N1 Cu1 O1 90.93(11) . 3_666 ?
O1 Cu1 O1 180.0 . 3_666 ?
N5 O1 Cu1 106.65(19) . . ?
O3 N5 O2 124.0(3) . . ?
O3 N5 O1 118.8(3) . . ?
O2 N5 O1 117.1(3) . . ?
C1 N1 N2 105.8(3) . . ?
C1 N1 Cu1 129.6(3) . . ?
N2 N1 Cu1 123.9(2) . . ?
C1 N4 N3 109.1(3) . . ?
C1 N4 C2 130.5(3) . . ?
N3 N4 C2 120.4(3) . . ?
N3 N2 N1 110.2(3) . . ?
N2 N3 N4 106.2(3) . . ?
N4 C1 N1 108.7(3) . . ?
N4 C1 H1 123(2) . . ?
N1 C1 H1 128(2) . . ?
N4 C2 C3 114.2(3) . . ?
N4 C2 C6 113.7(3) . . ?
C3 C2 C6 104.2(3) . . ?
N4 C2 H2 103(2) . . ?
C3 C2 H2 110(2) . . ?
C6 C2 H2 112(2) . . ?
C2 C3 C4 105.5(3) . . ?
C2 C3 H3A 111(3) . . ?
C4 C3 H3A 109(3) . . ?
C2 C3 H3B 119(4) . . ?
C4 C3 H3B 112(4) . . ?
H3A C3 H3B 102(5) . . ?
C5 C6 C2 101.5(3) . . ?
C5 C6 H6A 116(2) . . ?
C2 C6 H6A 115(2) . . ?
C5 C6 H6B 115(3) . . ?
C2 C6 H6B 111(3) . . ?
H6A C6 H6B 99(3) . . ?
C3 C4 C5 105.7(3) . . ?
C3 C4 H4A 110(3) . . ?
C5 C4 H4A 113(2) . . ?
C3 C4 H4B 110(3) . . ?
C5 C4 H4B 111(3) . . ?
H4A C4 H4B 107(4) . . ?
C6 C5 C4 105.3(3) . . ?
C6 C5 H5A 118(3) . . ?
C4 C5 H5A 110(3) . . ?
C6 C5 H5B 109(3) . . ?
C4 C5 H5B 113(3) . . ?
H5A C5 H5B 101(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.964(3) 3_666 ?
Cu1 N1 1.964(3) . ?
Cu1 O1 1.996(2) . ?
Cu1 O1 1.996(2) 3_666 ?
O1 N5 1.303(3) . ?
O2 N5 1.248(4) . ?
O3 N5 1.221(4) . ?
N1 C1 1.325(4) . ?
N1 N2 1.367(4) . ?
N4 C1 1.305(5) . ?
N4 N3 1.360(4) . ?
N4 C2 1.471(5) . ?
N2 N3 1.284(4) . ?
C1 H1 0.83(3) . ?
C2 C3 1.513(6) . ?
C2 C6 1.523(5) . ?
C2 H2 0.88(4) . ?
C3 C4 1.523(6) . ?
C3 H3A 0.87(5) . ?
C3 H3B 0.85(6) . ?
C6 C5 1.515(6) . ?
C6 H6A 0.95(4) . ?
C6 H6B 0.91(5) . ?
C4 C5 1.538(6) . ?
C4 H4A 0.98(4) . ?
C4 H4B 0.95(5) . ?
C5 H5A 0.97(5) . ?
C5 H5B 0.91(5) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A N2 0.95(4) 2.58(4) 3.468(5) 156(3) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N5 O3 168.3(2) . . . . ?
Cu1 O1 N5 O2 -11.0(3) . . . . ?
C1 N1 N2 N3 0.4(4) . . . . ?
Cu1 N1 N2 N3 -171.1(2) . . . . ?
N1 N2 N3 N4 -0.3(4) . . . . ?
C1 N4 N3 N2 0.1(4) . . . . ?
C2 N4 N3 N2 -179.9(3) . . . . ?
N3 N4 C1 N1 0.2(4) . . . . ?
C2 N4 C1 N1 -179.9(3) . . . . ?
N2 N1 C1 N4 -0.3(4) . . . . ?
Cu1 N1 C1 N4 170.5(2) . . . . ?
C1 N4 C2 C3 117.7(4) . . . . ?
N3 N4 C2 C3 -62.3(4) . . . . ?
C1 N4 C2 C6 -122.9(4) . . . . ?
N3 N4 C2 C6 57.1(5) . . . . ?
N4 C2 C3 C4 156.1(3) . . . . ?
C6 C2 C3 C4 31.5(4) . . . . ?
N4 C2 C6 C5 -167.2(4) . . . . ?
C3 C2 C6 C5 -42.3(4) . . . . ?
C2 C3 C4 C5 -8.3(4) . . . . ?
C2 C6 C5 C4 36.9(5) . . . . ?
C3 C4 C5 C6 -18.1(5) . . . . ?
