Magnetic, high-field EPR studies and catalytic activity of Schiff base tetranuclear Cu(II)2Fe(III)2 complexes obtained by direct synthesis.
Nesterova, Oksana V.; Chygorin, Eduard N.; Kokozay, Vladimir N.; Bon, Volodymyr V.; Omelchenko, Irina V.; Shishkin, Oleg V.; Titiš, Ján; Boča, Roman; Pombeiro, Armando J. L.; Ozarowski, Andrew; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16909–16919; doi:10.1039/c3dt51800k

data_7023899
_publ_section_title
;
 Magnetic, high-field EPR studies and catalytic activity of Schiff base
 tetranuclear Cu(II)2Fe(III)2 complexes obtained by direct synthesis.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16909
_journal_page_last               16919
_journal_paper_doi               10.1039/c3dt51800k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C44 H50 Cu2 Fe2 N4 O16, 10(C2 H6 O S)'
_chemical_formula_sum            'C64 H110 Cu2 Fe2 N4 O26 S10'
_chemical_formula_weight         1910.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.429(3)
_cell_angle_beta                 65.864(3)
_cell_angle_gamma                85.283(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8911(4)
_cell_length_b                   13.6193(4)
_cell_length_c                   13.7806(4)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3.2
_cell_volume                     2076.14(13)
_computing_cell_refinement
;

CrysAlis RED, Oxford Diffraction Ltd., 2007

;
_computing_data_collection
;

CrysAlis CCD, Oxford Diffraction Ltd., 2007

;
_computing_data_reduction
;

CrysAlis RED, Oxford Diffraction Ltd., 2007

;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24097
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlis RED, Oxford Diffraction Ltd., 2007,

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         11889
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                6589
_reflns_number_total             11889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51800k.txt
_cod_data_source_block           koko381b
_cod_original_cell_volume        2076.14(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023899