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_7718348
_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_absolute_configuration ad
_chemical_formula_moiety         'C28 H30 Cl2 Cu2 N2 O9 Zn'
_chemical_formula_sum            'C28 H30 Cl2 Cu2 N2 O9 Zn'
_chemical_formula_weight         801.89
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23sptf
_audit_creation_date             2019-10-18T16:23:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0813(3)
_cell_length_b                   17.9676(6)
_cell_length_c                   17.2069(7)
_cell_measurement_reflns_used    11772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.659
_cell_measurement_theta_min      3.023
_cell_volume                     3116.80(19)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies, Version 1.171.36.28
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0122941
_diffrn_orient_matrix_UB_12      0.025815
_diffrn_orient_matrix_UB_13      -0.0303071
_diffrn_orient_matrix_UB_21      -0.0214207
_diffrn_orient_matrix_UB_22      0.026539
_diffrn_orient_matrix_UB_23      0.0277568
_diffrn_orient_matrix_UB_31      0.0657774
_diffrn_orient_matrix_UB_32      0.0134498
_diffrn_orient_matrix_UB_33      0.0034372
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.171
_diffrn_reflns_theta_min         3.037
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
     CrysAlisPro, Agilent Technologies
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.047(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         9413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0418P)^2^+1.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                8180
_reflns_number_total             9413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03571b2.cif
_cod_data_source_block           lv595f
_cod_depositor_comments
'Adding full bibliography for 7718347--7718348.cif.'
_cod_database_code               7718348
_shelx_res_checksum              32331
_shelx_hkl_checksum              33969