#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:48 +0200 (lun 05 de jul de 2021) $
#$Revision: 267220 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060634.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_7060634
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         'C4 H6 Cu N10'
_chemical_formula_sum            'C4 H6 Cu N10'
_chemical_formula_weight         257.73
_chemical_name_common
'diazido 1-cyclopropyl-5H-tetrazolyl copper(II)'
_chemical_name_systematic
'diazido 1-cyclopropyl-5H-tetrazolyl 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   difmap
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-06-25
_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                96.426(2)
_cell_angle_beta                 99.436(2)
_cell_angle_gamma                110.441(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5870(3)
_cell_length_b                   6.9121(4)
_cell_length_c                   13.0900(7)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      30.5269
_cell_measurement_theta_min      3.2095
_cell_volume                     459.38(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_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      102(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9544
_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         26.370
_diffrn_reflns_theta_min         3.209
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0190
_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)+(0.0140P)²+0.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             1867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           yv363
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060620--7060640.cif.
;
_cod_database_code               7060634
_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   0.911
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.24789(4) 0.56857(3) 0.45402(2) 0.01105(8) Uani 1 1 d . . . . .
N1 N 0.3307(3) 0.5666(2) 0.31083(11) 0.0132(3) Uani 1 1 d . . . . .
N6 N 0.7264(3) 0.9096(2) 0.54932(10) 0.0119(3) Uani 1 1 d . . . . .
N5 N 0.6234(3) 0.7232(2) 0.52023(11) 0.0130(3) Uani 1 1 d . . . . .
N9 N -0.2696(3) 0.2709(2) 0.33216(11) 0.0170(3) Uani 1 1 d . . . . .
N8 N -0.1353(3) 0.4020(2) 0.40883(11) 0.0135(3) Uani 1 1 d . . . . .
N4 N 0.5204(3) 0.6204(2) 0.18155(11) 0.0151(3) Uani 1 1 d . . . . .
N7 N 0.8346(3) 1.0885(2) 0.57798(13) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.1485(3) 0.4851(3) 0.21893(11) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.2608(3) 0.5169(3) 0.14035(12) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.5595(3) 0.6494(3) 0.28571(13) 0.0136(3) Uani 1 1 d . . . . .
N10 N -0.4028(3) 0.1504(3) 0.26033(14) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.7064(3) 0.6762(3) 0.11422(14) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.9320(4) 0.8811(3) 0.14720(16) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.7135(4) 0.8528(3) 0.05705(16) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.711(4) 0.709(3) 0.3307(16) 0.020(5) Uiso 1 1 d . . . . .
H2 H 0.729(4) 0.558(3) 0.0812(16) 0.020(5) Uiso 1 1 d . . . . .
H4A H 1.088(5) 0.883(3) 0.1331(17) 0.029(6) Uiso 1 1 d . . . . .
H3A H 0.737(4) 0.839(4) -0.0087(19) 0.033(6) Uiso 1 1 d . . . . .
H3B H 0.596(4) 0.918(4) 0.0689(17) 0.029(6) Uiso 1 1 d . . . . .
H4B H 0.944(4) 0.968(3) 0.2091(17) 0.025(5) 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'
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
N5 Cu1 N8 171.31(6) . . ?
N5 Cu1 N1 90.39(6) . . ?
N8 Cu1 N1 97.85(6) . . ?
N5 Cu1 N8 93.22(6) . 2_566 ?
N8 Cu1 N8 79.01(6) . 2_566 ?
N1 Cu1 N8 171.35(6) . 2_566 ?
N5 Cu1 N5 80.44(5) . 2_666 ?
N8 Cu1 N5 96.43(5) . 2_666 ?
N1 Cu1 N5 92.03(5) . 2_666 ?
N8 Cu1 N5 96.32(5) 2_566 2_666 ?
C1 N1 N2 106.86(13) . . ?
C1 N1 Cu1 128.68(12) . . ?
N2 N1 Cu1 124.37(11) . . ?
N7 N6 N5 177.41(16) . . ?
N6 N5 Cu1 125.29(11) . . ?
N6 N5 Cu1 134.34(11) . 2_666 ?
Cu1 N5 Cu1 99.56(5) . 2_666 ?
N10 N9 N8 177.52(18) . . ?
N9 N8 Cu1 133.17(11) . . ?
N9 N8 Cu1 123.35(11) . 2_566 ?
Cu1 N8 Cu1 100.99(6) . 2_566 ?
C1 N4 N3 108.66(14) . . ?
C1 N4 C2 130.13(15) . . ?
N3 N4 C2 121.18(14) . . ?
N3 N2 N1 109.78(14) . . ?
N2 N3 N4 106.68(14) . . ?
N1 C1 N4 108.02(15) . . ?
N1 C1 H1 125.4(13) . . ?
N4 C1 H1 126.6(13) . . ?
N4 C2 C4 118.24(16) . . ?
N4 C2 C3 117.78(16) . . ?
C4 C2 C3 60.08(13) . . ?
N4 C2 H2 111.8(13) . . ?
C4 C2 H2 120.0(13) . . ?
C3 C2 H2 120.1(12) . . ?
C2 C4 C3 60.12(13) . . ?
C2 C4 H4A 116.3(14) . . ?
C3 C4 H4A 118.6(14) . . ?
C2 C4 H4B 118.4(13) . . ?
C3 C4 H4B 116.5(13) . . ?
H4A C4 H4B 115.7(19) . . ?
C4 C3 C2 59.80(13) . . ?
C4 C3 H3A 119.9(15) . . ?
C2 C3 H3A 117.1(15) . . ?
C4 C3 H3B 117.3(14) . . ?
C2 C3 H3B 116.1(14) . . ?
H3A C3 H3B 115(2) . . ?
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 N5 1.9814(14) . ?
Cu1 N8 1.9924(14) . ?
Cu1 N1 2.0026(13) . ?
Cu1 N8 2.0095(14) 2_566 ?
Cu1 N5 2.4050(14) 2_666 ?
N1 C1 1.319(2) . ?
N1 N2 1.359(2) . ?
N6 N7 1.155(2) . ?
N6 N5 1.1986(19) . ?
N9 N10 1.137(2) . ?
N9 N8 1.211(2) . ?
N4 C1 1.326(2) . ?
N4 N3 1.356(2) . ?
N4 C2 1.450(2) . ?
N2 N3 1.291(2) . ?
C1 H1 0.88(2) . ?
C2 C4 1.489(3) . ?
C2 C3 1.494(3) . ?
C2 H2 0.94(2) . ?
C4 C3 1.493(3) . ?
C4 H4A 0.92(2) . ?
C4 H4B 0.93(2) . ?
C3 H3A 0.89(2) . ?
C3 H3B 0.94(2) . ?
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
? ? ? ? ? ? ? ?
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
C1 N1 N2 N3 -0.1(2) . . . . ?
Cu1 N1 N2 N3 176.75(12) . . . . ?
N1 N2 N3 N4 0.1(2) . . . . ?
C1 N4 N3 N2 -0.06(19) . . . . ?
C2 N4 N3 N2 178.33(15) . . . . ?
N2 N1 C1 N4 0.10(18) . . . . ?
Cu1 N1 C1 N4 -176.61(11) . . . . ?
N3 N4 C1 N1 -0.03(19) . . . . ?
C2 N4 C1 N1 -178.22(16) . . . . ?
C1 N4 C2 C4 -39.1(3) . . . . ?
N3 N4 C2 C4 142.85(17) . . . . ?
C1 N4 C2 C3 -108.2(2) . . . . ?
N3 N4 C2 C3 73.8(2) . . . . ?
N4 C2 C4 C3 -107.54(18) . . . . ?
N4 C2 C3 C4 108.29(19) . . . . ?
