Synthesis of two copper clusters and their catalysis towards the oxidation of benzene into phenol
You, Xiuli; Wei, Zhenhong; Wang, Hailong; li, dongping; Liu, Jian; Xu, Beibei; Liu, Xiaoming; RSC Adv.  (2014) –; doi:10.1039/C4RA12832J

data_7218756
_publ_section_title
;
 Synthesis of two copper clusters and their catalysis towards the
 oxidation of benzene into phenol
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12832J
_journal_year                    2014
_chemical_formula_moiety
'C70 H74 Cu6 N10 O8, 3(C4 H10 O), 2(C3 H7 N O), 4(Cl O4)'
_chemical_formula_sum            'C88 H118 Cl4 Cu6 N12 O29'
_chemical_formula_weight         2331.04
_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                107.282(12)
_cell_angle_beta                 96.731(11)
_cell_angle_gamma                107.393(8)
_cell_formula_units_Z            1
_cell_length_a                   12.193(8)
_cell_length_b                   13.320(9)
_cell_length_c                   19.035(17)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.21
_cell_volume                     2744(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                5708
_reflns_number_total             8942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12832j2.cif
_cod_data_source_block           t
_cod_database_code               7218756