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_4325042
_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_sum            'C18 H40 Cl3 Co Cu N4 O7 Zn2'
_chemical_formula_weight         784.10
_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                78.908(4)
_cell_angle_beta                 72.683(4)
_cell_angle_gamma                84.576(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2011(10)
_cell_length_b                   10.6830(10)
_cell_length_c                   13.8613(13)
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.70
_cell_volume                     1414.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25357
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+3.7177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                4287
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102543m_si_002_3.cif
_cod_data_source_block           nds10
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4325042