#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:51:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712077.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_7712077
loop_
_publ_author_name
'Cortés, Paula'
'Castroagudín, Mariña'
'Kesternich, Víctor'
'Pérez-Fehrmann, Marcia'
'Carmona, Erico'
'Zaragoza, Guillermo'
'Vizcarra, Arnoldo'
'Hernández-Saravia, Lucas Patricio'
'Nelson, Ronald'
_publ_section_title
;
 Ligand influence in electrocatalytic properties of Cu(II) triazole
 complexes for hydrogen peroxide detection in aqueous media.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1476
_journal_page_last               1486
_journal_paper_doi               10.1039/d2dt03549a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C20 H18 Cu N8 O10, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C26 H36 Cu N10 O14'
_chemical_formula_weight         776.19
_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     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-10-18T12:32:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.804(2)
_cell_angle_beta                 92.714(2)
_cell_angle_gamma                109.580(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3942(4)
_cell_length_b                   8.0737(4)
_cell_length_c                   15.2816(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.76
_cell_measurement_wavelength     0.71073
_cell_volume                     830.79(8)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(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  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30694
_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         28.274
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0243P)²+0.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0
_reflns_number_gt                3732
_reflns_number_total             4111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03549a2.cif
_cod_data_source_block           Cu(LNO2)2
_cod_depositor_comments
'Adding full bibliography for 7712077--7712079.cif.'
_cod_database_code               7712077
_shelx_estimated_absorpt_t_min   0.93
_shelx_estimated_absorpt_t_max   0.971
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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 1 1 0.5 0.01244(7) Uani 1 2 d S . P . .
N4 N 0.29729(19) -0.07070(16) 0.05292(9) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.14094(18) -0.10469(17) 0.00883(9) 0.0339(3) Uani 1 1 d . . . . .
O4 O 0.39800(17) -0.16470(14) 0.03672(8) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.3677(2) 0.09133(18) 0.12997(9) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.2487(2) 0.19037(19) 0.15316(10) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.125118 0.156443 0.119285 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3142(2) 0.34061(19) 0.22713(10) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.236647 0.412376 0.244251 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4947(2) 0.38442(18) 0.27574(9) 0.0138(3) Uani 1 1 d . . . . .
C5 C 0.6131(2) 0.28422(19) 0.25110(9) 0.0152(3) Uani 1 1 d . . . . .
H5 H 0.736484 0.317216 0.28501 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5495(2) 0.13600(19) 0.17672(10) 0.0164(3) Uani 1 1 d . . . . .
H6 H 0.628707 0.066563 0.158156 0.02 Uiso 1 1 calc R U . . .
N1 N 0.56600(16) 0.53865(15) 0.35213(8) 0.0126(2) Uani 1 1 d . . . . .
N2 N 0.75872(16) 0.63796(15) 0.36349(8) 0.0136(2) Uani 1 1 d . . . . .
N3 N 0.78629(16) 0.77142(15) 0.43438(8) 0.0123(2) Uani 1 1 d . . . . .
C7 C 0.61850(19) 0.76075(18) 0.46928(9) 0.0119(2) Uani 1 1 d . . . . .
C8 C 0.47237(19) 0.61088(18) 0.41651(9) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.2614(2) 0.53982(19) 0.42375(10) 0.0175(3) Uani 1 1 d . . . . .
H9A H 0.193912 0.595344 0.389118 0.026 Uiso 1 1 calc R U . . .
H9B H 0.241577 0.569739 0.487444 0.026 Uiso 1 1 calc R U . . .
H9C H 0.210028 0.40764 0.39945 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63089(19) 0.90633(18) 0.55102(9) 0.0125(2) Uani 1 1 d . . . . .
O1 O 0.48682(14) 0.90211(14) 0.58988(7) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.79924(14) 1.02902(13) 0.57595(6) 0.0144(2) Uani 1 1 d . . . . .
O5W O 0.90309(15) 1.15319(14) 0.39954(7) 0.0163(2) Uani 1 1 d . . . . .
H51 H 0.794(3) 1.151(3) 0.4109(14) 0.033(6) Uiso 1 1 d . . . . .
H52 H 0.886(3) 1.087(3) 0.3467(16) 0.038(6) Uiso 1 1 d . . . . .
O6W O 0.42548(17) 0.78637(15) 0.26119(8) 0.0223(2) Uani 1 1 d . . . . .
H61 H 0.534(3) 0.812(3) 0.2435(14) 0.031(5) Uiso 1 1 d . . . . .
H62 H 0.437(3) 0.874(3) 0.3062(16) 0.040(6) Uiso 1 1 d . . . . .
O7 O 0.83092(16) 0.92615(15) 0.22692(7) 0.0216(2) Uani 1 1 d . . . . .
C11 C 0.9254(2) 0.8237(2) 0.21467(10) 0.0179(3) Uani 1 1 d . . . . .
H11 H 1.036282 0.852211 0.257117 0.021 Uiso 1 1 calc R U . . .
N5 N 0.88255(18) 0.67726(17) 0.14652(8) 0.0192(3) Uani 1 1 d . . . . .
C12 C 1.0009(2) 0.5635(2) 0.13695(11) 0.0244(3) Uani 1 1 d . . . . .
H12A H 0.922166 0.440848 0.140166 0.037 Uiso 1 1 calc R U . . .
H12B H 1.109829 0.615454 0.185846 0.037 Uiso 1 1 calc R U . . .
H12C H 1.050407 0.557808 0.078411 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7147(3) 0.6233(3) 0.07899(11) 0.0300(4) Uani 1 1 d . . . . .
H13A H 0.646029 0.708681 0.093956 0.045 Uiso 1 1 calc R U . . .
H13B H 0.627822 0.500742 0.078252 0.045 Uiso 1 1 calc R U . . .
H13C H 0.756974 0.624186 0.019224 0.045 Uiso 1 1 calc R U . . .
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 0 '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 0.006 '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'
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
O2 Cu1 O2 180 2_776 . ?
O2 Cu1 N3 97.28(4) 2_776 . ?
O2 Cu1 N3 82.72(4) . . ?
O2 Cu1 N3 82.72(4) 2_776 2_776 ?
O2 Cu1 N3 97.28(4) . 2_776 ?
N3 Cu1 N3 180 . 2_776 ?
O2 Cu1 O5W 90.77(4) 2_776 2_776 ?
O2 Cu1 O5W 89.23(4) . 2_776 ?
N3 Cu1 O5W 91.19(4) . 2_776 ?
N3 Cu1 O5W 88.81(4) 2_776 2_776 ?
O2 Cu1 O5W 89.23(4) 2_776 . ?
O2 Cu1 O5W 90.77(4) . . ?
N3 Cu1 O5W 88.81(4) . . ?
N3 Cu1 O5W 91.19(4) 2_776 . ?
O5W Cu1 O5W 180 2_776 . ?
O3 N4 O4 123.55(13) . . ?
O3 N4 C1 118.18(13) . . ?
O4 N4 C1 118.28(12) . . ?
C2 C1 C6 122.99(13) . . ?
C2 C1 N4 118.73(13) . . ?
C6 C1 N4 118.27(13) . . ?
C1 C2 C3 118.44(13) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.07(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 121.74(13) . . ?
C3 C4 N1 120.28(12) . . ?
C5 C4 N1 117.96(12) . . ?
C6 C5 C4 119.34(13) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 118.39(13) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
N2 N1 C8 112.06(11) . . ?
N2 N1 C4 116.78(11) . . ?
C8 N1 C4 131.13(11) . . ?
N3 N2 N1 105.22(11) . . ?
N2 N3 C7 111.18(11) . . ?
N2 N3 Cu1 137.95(9) . . ?
C7 N3 Cu1 110.57(9) . . ?
N3 C7 C8 108.36(12) . . ?
N3 C7 C10 116.40(11) . . ?
C8 C7 C10 135.23(12) . . ?
N1 C8 C7 103.18(11) . . ?
N1 C8 C9 126.57(12) . . ?
C7 C8 C9 130.25(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 125.02(12) . . ?
O1 C10 C7 120.65(12) . . ?
O2 C10 C7 114.33(11) . . ?
C10 O2 Cu1 115.74(8) . . ?
Cu1 O5W H51 105.1(15) . . ?
Cu1 O5W H52 107.4(15) . . ?
H51 O5W H52 105(2) . . ?
H61 O6W H62 105(2) . . ?
O7 C11 N5 124.55(14) . . ?
O7 C11 H11 117.7 . . ?
N5 C11 H11 117.7 . . ?
C11 N5 C13 121.21(13) . . ?
C11 N5 C12 121.22(13) . . ?
C13 N5 C12 117.57(13) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 O2 1.9701(9) 2_776 ?
Cu1 O2 1.9701(9) . ?
Cu1 N3 1.9959(11) . ?
Cu1 N3 1.9959(11) 2_776 ?
Cu1 O5W 2.3940(11) 2_776 ?
Cu1 O5W 2.3940(11) . ?
N4 O3 1.2237(17) . ?
N4 O4 1.2267(17) . ?
N4 C1 1.4736(17) . ?
C1 C2 1.384(2) . ?
C1 C6 1.385(2) . ?
C2 C3 1.3894(19) . ?
C2 H2 0.95 . ?
C3 C4 1.3898(19) . ?
C3 H3 0.95 . ?
C4 C5 1.3908(19) . ?
C4 N1 1.4314(17) . ?
C5 C6 1.3837(19) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
N1 N2 1.3611(15) . ?
N1 C8 1.3668(17) . ?
N2 N3 1.3002(16) . ?
N3 C7 1.3574(17) . ?
C7 C8 1.3750(18) . ?
C7 C10 1.4888(18) . ?
C8 C9 1.4896(18) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 O1 1.2382(16) . ?
C10 O2 1.2796(16) . ?
O5W H51 0.83(2) . ?
O5W H52 0.84(2) . ?
O6W H61 0.84(2) . ?
O6W H62 0.85(2) . ?
O7 C11 1.2407(18) . ?
C11 N5 1.3245(19) . ?
C11 H11 0.95 . ?
N5 C13 1.454(2) . ?
N5 C12 1.4566(19) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
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
_geom_hbond_publ_flag
C2 H2 O3 0.95 2.57 3.4837(19) 161.7 2 yes
C6 H6 O7 0.95 2.48 3.2519(18) 138.6 1_545 yes
C9 H9C O5W 0.98 2.5 3.2792(17) 136.4 1_445 yes
O5W H51 O1 0.83(2) 1.97(2) 2.7841(14) 166(2) 2_676 yes
O5W H52 O7 0.84(2) 1.93(2) 2.7698(15) 176(2) . yes
O6W H61 O7 0.84(2) 2.13(2) 2.9459(16) 167(2) . yes
O6W H62 O1 0.85(2) 2.01(2) 2.8558(15) 170(2) 2_676 yes
C11 H11 O2 0.95 2.6 3.4454(18) 148.8 2_776 yes
C12 H12B O6W 0.98 2.36 3.291(2) 158.9 1_655 yes
C13 H13A O4 0.98 2.58 3.444(2) 146.6 1_565 yes
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
O3 N4 C1 C2 4.6(2) . . . . ?
O4 N4 C1 C2 -175.07(13) . . . . ?
O3 N4 C1 C6 -176.31(14) . . . . ?
O4 N4 C1 C6 4.1(2) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
N4 C1 C2 C3 178.57(13) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C3 C4 N1 179.87(13) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
N1 C4 C5 C6 -179.02(12) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
N4 C1 C6 C5 -177.69(12) . . . . ?
C3 C4 N1 N2 -142.08(13) . . . . ?
C5 C4 N1 N2 36.43(17) . . . . ?
C3 C4 N1 C8 35.4(2) . . . . ?
C5 C4 N1 C8 -146.06(14) . . . . ?
C8 N1 N2 N3 0.04(14) . . . . ?
C4 N1 N2 N3 178.02(11) . . . . ?
N1 N2 N3 C7 0.39(14) . . . . ?
N1 N2 N3 Cu1 -172.42(10) . . . . ?
N2 N3 C7 C8 -0.67(16) . . . . ?
Cu1 N3 C7 C8 174.19(9) . . . . ?
N2 N3 C7 C10 179.96(11) . . . . ?
Cu1 N3 C7 C10 -5.18(14) . . . . ?
N2 N1 C8 C7 -0.42(14) . . . . ?
C4 N1 C8 C7 -178.03(13) . . . . ?
N2 N1 C8 C9 178.84(13) . . . . ?
C4 N1 C8 C9 1.2(2) . . . . ?
N3 C7 C8 N1 0.64(14) . . . . ?
C10 C7 C8 N1 179.84(14) . . . . ?
N3 C7 C8 C9 -178.59(13) . . . . ?
C10 C7 C8 C9 0.6(3) . . . . ?
N3 C7 C10 O1 -176.39(12) . . . . ?
C8 C7 C10 O1 4.5(2) . . . . ?
N3 C7 C10 O2 2.90(18) . . . . ?
C8 C7 C10 O2 -176.26(14) . . . . ?
O1 C10 O2 Cu1 -179.66(11) . . . . ?
C7 C10 O2 Cu1 1.09(15) . . . . ?
O7 C11 N5 C13 -0.4(2) . . . . ?
O7 C11 N5 C12 -179.90(14) . . . . ?
