Aerobic Oxidative Coupling of 2-Naphthol Derivatives Catalyzed by a Hexanuclear Bis(μ-hydroxo)copper(II) Catalyst
Meesala, Yedukondalu; Wu, Hsyueh-Liang; Koteswararao, Bommisetti; Kuo, Ting-Shen; Lee, Way-Zen; Organometallics 33 (2014) 4385–; doi:10.1021/om500403k

data_4084322
_publ_section_title
;
 Aerobic Oxidative Coupling of 2-Naphthol Derivatives Catalyzed by a
 Hexanuclear Bis(\m-hydroxo)copper(II) Catalyst
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4385
_journal_paper_doi               10.1021/om500403k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C96 H102 Cl6 Cu6 N18 O31'
_chemical_formula_sum            'C96 H102 Cl6 Cu6 N18 O31'
_chemical_formula_weight         2597.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5608(5)
_cell_length_b                   34.7656(8)
_cell_length_c                   23.6980(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     13644.0(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47823
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.7329
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                7419
_reflns_number_total             11739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500403k_si_002.cif
_cod_data_source_block           a13899
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084322