Structural, spectroscopic, theoretical, and magnetic investigations of a novel cubane-like tetranuclear copper(II)-hydrazone complex.
Santa Maria de la Parra, Lucía; Riafrecha, Leonardo E.; Echeverría, Gustavo A; Lezama, Luis; Piro, Oscar E.; Gil, Diego M.; Frontera, Antonio; León, Ignacio E; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13976–13989; doi:10.1039/d5dt01463h

data_7719238
_publ_section_title
;
 Structural, spectroscopic, theoretical, and magnetic investigations of a
 novel cubane-like tetranuclear copper(II)-hydrazone complex.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13976
_journal_page_last               13989
_journal_paper_doi               10.1039/d5dt01463h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C52 H36 Cl4 Cu4 N8 O12 S4'
_chemical_formula_weight         1489.09
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4ad'
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_audit_update_record
;
2023-05-01 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Eos
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_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.821
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       needle
_exptl_crystal_F_000             2992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.504
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0652
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_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/[\s^2^(Fo^2^)+(0.0360P)^2^+9.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2447
_reflns_number_total             3248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01463h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7719238--7719239.cif.'
_cod_original_cell_volume        5934.2(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7719238
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.831
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              15211
_shelx_hkl_checksum              25456