Heterometallic Cu/Co and Cu/Co/Zn Complexes Bearing Rare Asymmetric Tetranuclear Cores: Synthesis, Structures, and Magnetic and Catalytic Properties Toward the Peroxidative Oxidation of Cycloalkanes
Dmytro S. Nesterov; Volodymyr N. Kokozay; Julia Jezierska; Oleksiy V. Pavlyuk; Roman Boča; Armando J. L. Pombeiro; Inorganic Chemistry 50 (2011) 4401–4411; doi:10.1021/ic102543m

data_4325041
_publ_section_title
;
 Heterometallic Cu/Co and Cu/Co/Zn Complexes Bearing Rare Asymmetric
 Tetranuclear Cores: Synthesis, Structures, and Magnetic and Catalytic
 Properties Toward the Peroxidative Oxidation of Cycloalkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4401
_journal_page_last               4411
_journal_paper_doi               10.1021/ic102543m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C15.74 H36.48 Cl3 Co Cu N3 O7 Zn2, H0.52 O0.26'
_chemical_formula_sum            'C15.74 H37 Cl3 Co Cu N3 O7.26 Zn2'
_chemical_formula_weight         744.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.34(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.588(6)
_cell_length_b                   8.499(3)
_cell_length_c                   18.705(6)
_cell_measurement_reflns_used    10723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     2625.6(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction Ltd.)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction Ltd.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer CCD detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24368
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    11.020
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.011P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2843
_reflns_number_total             5124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102543m_si_002_2.cif
_cod_data_source_block           ch82x
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4325041