Catalytic Properties of Cobalt(III)-Oxo Cubanes in the TBHP Oxidation of Benzylic Alcohols
Rajesh Chakrabarty; Purabi Sarmah; Bapan Saha; Stutee Chakravorty; Birinchi K. Das; Inorganic Chemistry 48 (2009) 6371–6379; doi:10.1021/ic802115n

data_4302599
_publ_contact_author_address
; Department of Chemistry
  Gauhati University
  Guwahati - 781 014
  India
;
_publ_contact_author_email       das_bk@rediffmail.com
_publ_contact_author_fax         '91 361 2700311'
_publ_contact_author_name        'Prof. Birinchi K. Das'
_publ_contact_author_phone       '91 361 2570535'
_publ_section_title
;
Catalytic Properties of Cobalt(III)-Oxo Cubanes in the TBHP Oxidation of
Benzylic Alcohols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6371
_journal_page_last               6379
_journal_paper_doi               10.1021/ic802115n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H40 Co4 N4 O12, 6(C1 H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C54 H64 Co4 N4 O18.5'
_chemical_formula_weight         1300.81
_chemical_name_systematic
;
 tetrakis(\m-oxo)tetrakis(\m-benzoato)tetrakispyridine tetracobalt(III)
6MeOH 0.5H~2~O
;
_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                87.64(4)
_cell_angle_beta                 86.17(4)
_cell_angle_gamma                73.17(4)
_cell_formula_units_Z            2
_cell_length_a                   11.120(3)
_cell_length_b                   14.859(3)
_cell_length_c                   18.726(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.8
_cell_volume                     2954.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26474
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0616P)^2^+0.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                7649
_reflns_number_total             10030
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic802115n_si_001_1.cif
_cod_data_source_block           cobzpy
_cod_original_cell_volume        2954.2(12)
_cod_original_formula_sum        'C54 H64 Co4 N4 O18.50'
_cod_database_code               4302599