A discrete {Co4(μ3-OH)4}(4+) cluster with an oxygen-rich coordination environment as a catalyst for the epoxidation of various olefins.
Lee, Sun Young; Kim, Namseok; Lee, Myoung Mi; Jo, Young Dan; Bae, Jeong Mi; Hyun, Min Young; Yoon, Sungho; Kim, Cheal; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1727–1736; doi:10.1039/c5dt03422a

data_7037669
_publ_section_title
;
 A discrete {Co4(\m3-OH)4}(4+) cluster with an oxygen-rich coordination
 environment as a catalyst for the epoxidation of various olefins.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1727
_journal_page_last               1736
_journal_paper_doi               10.1039/c5dt03422a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'2(C60 H46 Co4 F10 N4 O14 S2), C4 H10 O, C H2 Cl2'
_chemical_formula_sum            'C125 H104 Cl2 Co8 F20 N8 O29 S4'
_chemical_formula_weight         3232.74
_chemical_name_common            'Co Cubane (OH, 4F)'
_chemical_properties_physical    Moisture-sensitive
_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
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.450(2)
_cell_angle_beta                 105.838(2)
_cell_angle_gamma                93.734(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8536(6)
_cell_length_b                   14.3535(8)
_cell_length_c                   20.0526(11)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.29
_cell_volume                     3527.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            145449
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1636
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dicholoromethane, diethylether'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0519
_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^)+(0.1043P)^2^+4.1825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                13466
_reflns_number_total             17602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03422a2.cif
_cod_data_source_block           ys
_cod_depositor_comments          'Adding full bibliography for 7037669.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037669