π-Conjugated Multidonor/Acceptor Arrays of Fullerene-Cobaltadithiolene-Tetrathiafulvalene: From Synthesis and Structure to Electronic Interactions
Yutaka Matsuo; Masashi Maruyama; S. Shankara Gayathri; Tomoya Uchida; Dirk M. Guldi; Hideo Kishida; Arao Nakamura; Eiichi Nakamura; Journal of the American Chemical Society 131 (2009) 12643–12649; doi:10.1021/ja902312q

data_4104961
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 \p-Conjugated Multidonor/Acceptor Arrays of
 Fullerene-Cobaltadithiolene-Tetrathiafulvalene: From Synthesis and
 Structure to Electronic Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12643
_journal_page_last               12649
_journal_paper_doi               10.1021/ja902312q
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C127 H77 Cl2.5 Co1 O2'
_chemical_formula_sum            'C127 H77 Cl2.5 Co O2'
_chemical_formula_weight         1782.44
_chemical_name_systematic
;
 CoC60C6H4tBu5COCO
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_date             2007-04-29T00:17:32-00:00
_cell_angle_alpha                70.3840(10)
_cell_angle_beta                 68.8970(10)
_cell_angle_gamma                81.3860(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2527(4)
_cell_length_b                   17.7608(6)
_cell_length_c                   17.9335(7)
_cell_measurement_reflns_used    71161
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_measurement_wavelength     0.71073
_cell_volume                     4267.0(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71161
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             1849
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         19476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+2.0244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                14513
_reflns_number_total             19476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902312q_si_002.cif
_cod_data_source_block           CoC60Ar5CO2
_cod_original_formula_sum        'C127 H77 Cl2.50 Co O2'
_cod_database_code               4104961