Isolation of Planar Four-Membered Aromatic Systems by Using Confined Spaces of Cobalt Pentaaryl[60]fullerene Complexes
Masashi Maruyama; Jing-Dong Guo; Shigeru Nagase; Eiichi Nakamura; Yutaka Matsuo; Journal of the American Chemical Society 133 (2011) 6890–6893; doi:10.1021/ja111474v

data_4106086
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Isolation of Planar Four-Membered Aromatic Systems by Using Confined
 Spaces of Cobalt Pentaaryl[60]fullerene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6890
_journal_page_last               6893
_journal_paper_doi               10.1021/ja111474v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C125 H80 Co S3'
_chemical_formula_sum            'C125 H80 Co S3'
_chemical_formula_weight         1737.00
_chemical_name_systematic
; 
 C60(tBuC6H4)5CoS3(C6H6)2.5 
;
_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                88.0272(8)
_cell_angle_beta                 72.4209(8)
_cell_angle_gamma                69.9804(7)
_cell_formula_units_Z            2
_cell_length_a                   15.8778(3)
_cell_length_b                   16.4670(3)
_cell_length_c                   17.9466(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4190.42(13)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_sigmaI/netI    0.1863
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45556
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.3402
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00135(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         14833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.002
_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          0.2134
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                7072
_reflns_number_total             14833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111474v_si_002.cif
_cod_data_source_block           CoS3
_cod_database_code               4106086