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_7218755
_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
'4(C111 H121 Cu9 N12 O13), 20(Cl O4), C H4 O,  4.6(O)'
_chemical_formula_sum            'C445 H488 Cl20 Cu36 N48 O137.6'
_chemical_formula_weight         11707.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.9914(16)
_cell_length_b                   21.3495(18)
_cell_length_c                   33.231(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.479
_cell_measurement_theta_min      2.288
_cell_volume                     13076(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            95469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5978.8
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1683
_refine_ls_number_reflns         22990
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+12.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                14195
_reflns_number_total             22990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12832j3.cif
_cod_data_source_block           t
_cod_original_cell_volume        13075.7(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C445 H488 Cl20 Cu36 N48 O137.60'
_cod_database_code               7218755