An investigation of two copper(ii) complexes with a triazole derivative as a ligand: magnetic and catalytic properties
Petrenko, Yuliia P.; Piasta, Karolina; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Shova, Sergiu; Novitchi, Ghénadie; Toporivska, Yuliya; Gumienna-Kontecka, Elzbieta; Martins, Luísa M. D. R. S.; Lampeka, Rostyslav D.; RSC Advances 11 (2021) 23442–23449; doi:10.1039/D1RA03107D

data_7243142
_publ_section_title
;
 An investigation of two copper(ii) complexes with a triazole derivative
 as a ligand: magnetic and catalytic properties
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              23442
_journal_page_last               23449
_journal_paper_doi               10.1039/D1RA03107D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C20 H24 Cu2 N8 O6'
_chemical_formula_sum            'C20 H24 Cu2 N8 O6'
_chemical_formula_weight         599.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2020-06-07 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.996(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4328(6)
_cell_length_b                   7.23016(16)
_cell_length_c                   15.4337(4)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.8320
_cell_measurement_theta_min      1.9070
_cell_volume                     2380.77(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.23a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.23a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.23a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_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    -18.00   7.00   1.00   30.00    --  -15.29  21.00 136.00   25
  2  \w     32.00  68.00   1.00   30.00    --   17.79  21.00 136.00   36
  3  \w    -31.00  46.00   1.00   30.00    --   17.79 -21.00 -29.00   77
  4  \w    -84.00 -39.00   1.00   30.00    --  -15.29-178.00 150.00   45
  5  \w    -39.00   2.00   1.00   30.00    --  -15.29 -77.00 -90.00   41
  6  \w      2.00  83.00   1.00   30.00    --   17.79  57.00-180.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114009000
_diffrn_orient_matrix_UB_12      -0.0160858000
_diffrn_orient_matrix_UB_13      -0.0373765000
_diffrn_orient_matrix_UB_21      -0.0307876000
_diffrn_orient_matrix_UB_22      -0.0220469000
_diffrn_orient_matrix_UB_23      -0.0277752000
_diffrn_orient_matrix_UB_31      -0.0052642000
_diffrn_orient_matrix_UB_32      0.0942558000
_diffrn_orient_matrix_UB_33      -0.0128544000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6663
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.23a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+4.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1871
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03107d2.cif
_cod_data_source_block           shi_4617_rola
_cod_original_cell_volume        2380.78(11)
_cod_database_code               7243142
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20N8O4Cu2
_chemical_oxdiff_usercomment     3406_repeated
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O005(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C1(H1), C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C00D(H00D,H00E,H00F), C3(H3A,H3B,H3C)
;
_olex2_date_sample_data_collection 2020-02-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.896