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_4104962
_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         'C120 H78 Co1 S6'
_chemical_formula_sum            'C240 H142 Co2 S12'
_chemical_formula_weight         3528.12
_chemical_name_systematic
;
 Ar5C60CoS2C2S2C2S2C2S2CoC60Ar5_CS2_C6H6
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2009-03-23T16:46:40-00:00
_cell_angle_alpha                90
_cell_angle_beta                 108.671(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.931(3)
_cell_length_b                   18.8015(14)
_cell_length_c                   23.7230(16)
_cell_measurement_reflns_used    79465
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_measurement_wavelength     0.71073
_cell_volume                     17296(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79465
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.649
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         19567
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.49
_refine_ls_R_factor_all          0.2557
_refine_ls_R_factor_gt           0.1699
_refine_ls_shift/su_max          7.923
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4263
_refine_ls_wR_factor_ref         0.4839
_reflns_number_gt                9510
_reflns_number_total             19567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902312q_si_003.cif
_cod_data_source_block           CoTTF_CS2
_cod_original_cell_volume        17295(2)
_cod_database_code               4104962