Heterometallic CuCd and Cu<sub>2</sub>Zn complexes with <i>o</i>-vanillin and its Schiff-base derivative: slow magnetic relaxation and catalytic activity associated with Cu(II) centres.
Vassilyeva, Olga Yu; Nesterova, Oksana V.; Bieńko, Alina; Komarnicka, Urszula K.; Buvaylo, Elena A.; Vasylieva, Svitlana M.; Skelton, Brian W.; Nesterov, Dmytro S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6117–6132; doi:10.1039/d4dt03571b

data_7718347
_publ_section_title
;
 Heterometallic CuCd and Cu<sub>2</sub>Zn complexes with <i>o</i>-vanillin
 and its Schiff-base derivative: slow magnetic relaxation and catalytic
 activity associated with Cu(II) centres.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6117
_journal_page_last               6132
_journal_paper_doi               10.1039/d4dt03571b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C19 H20 Cd Cl Cu N O7, 3(H2 O)'
_chemical_formula_sum            'C19 H26 Cd Cl Cu N O10'
_chemical_formula_weight         639.8
_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
_audit_block_doi                 10.5517/ccdc.csd.cc23r4kl
_audit_creation_date             2019-10-11T07:40:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                80.817(7)
_cell_angle_beta                 83.939(8)
_cell_angle_gamma                86.026(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5193(9)
_cell_length_b                   11.6683(12)
_cell_length_c                   12.0884(9)
_cell_measurement_reflns_used    5963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.479
_cell_measurement_theta_min      2.635
_cell_volume                     1177.9(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
;
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        CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
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_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0372269
_diffrn_orient_matrix_UB_12      -0.0565204
_diffrn_orient_matrix_UB_13      0.007399
_diffrn_orient_matrix_UB_21      0.0749089
_diffrn_orient_matrix_UB_22      0.0241195
_diffrn_orient_matrix_UB_23      -0.0157339
_diffrn_orient_matrix_UB_31      0.0073746
_diffrn_orient_matrix_UB_32      0.00411
_diffrn_orient_matrix_UB_33      0.0571587
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15582
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.604
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies, Version 1.171.37.31 

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.4102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0
_reflns_number_gt                6347
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03571b2.cif
_cod_data_source_block           bm36f
_cod_depositor_comments
'Adding full bibliography for 7718347--7718348.cif.'
_cod_database_code               7718347
_shelx_res_checksum              4967
_shelx_hkl_checksum              94185