An unprecedented heterotrimetallic Fe/Cu/Co core for mild and highly efficient catalytic oxidation of cycloalkanes by hydrogen peroxide
Nesterov, Dmytro S.; Kokozay, Volodymyr N.; Dyakonenko, Viktoriya V.; Shishkin, Oleg V.; Jezierska, Julia; Ozarowski, Andrew; Kirillov, Alexander M.; Kopylovich, Maximilian N.; Pombeiro, Armando J. L.; Chemical Communications (Cambridge, United Kingdom)  (2006) 4605–4607; doi:10.1039/b608790f

data_7101521
_publ_section_title
;
 An unprecedented heterotrimetallic Fe/Cu/Co core for mild and highly efficient
 catalytic oxidation of cycloalkanes by hydrogen peroxide
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   44
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4605
_journal_page_last               4607
_journal_paper_doi               10.1039/b608790f
_journal_year                    2006
_chemical_formula_moiety
'C30 H62 Co2 Cu2 Fe2 N10 O14 S4, 5(C H4 O), H2 O'
_chemical_formula_sum            'C35 H84 Co2 Cu2 Fe2 N10 O20 S4'
_chemical_formula_weight         1450.00
_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                97.126(7)
_cell_angle_beta                 96.983(7)
_cell_angle_gamma                103.171(8)
_cell_formula_units_Z            1
_cell_length_a                   8.9464(8)
_cell_length_b                   10.8282(10)
_cell_length_c                   16.5375(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1529.1(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Xcalibur 3'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                5390
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608790f.txt
_cod_database_code               7101521