A bench-stable Pd catalyst for the hydroarylation of fullerene with boronic acids.
Mori, Susumu; Nambo, Masakazu; Chi, Liang-Chen; Bouffard, Jean; Itami, Kenichiro; Organic letters 10 (2008) 4609–4612; doi:10.1021/ol801936j

data_1504921
_publ_section_title
;
 A bench-stable Pd catalyst for the hydroarylation of fullerene with
 boronic acids.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4609
_journal_page_last               4612
_journal_paper_doi               10.1021/ol801936j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C26 H10 F10 N2 O4 Pd'
_chemical_formula_weight         710.76
_space_group_IT_number           2
_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                97.608(9)
_cell_angle_beta                 108.089(10)
_cell_angle_gamma                97.256(9)
_cell_formula_units_Z            2
_cell_length_a                   9.380(7)
_cell_length_b                   10.986(8)
_cell_length_c                   13.109(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1252.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.8477
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1084
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                3139
_reflns_number_total             5490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801936j_si_002.cif
_cod_data_source_block           mori1
_cod_database_code               1504921