Photochemical Addition of C60 with Siliranes: Synthesis and Characterization of Carbosilylated and Hydrosilylated C60 Derivatives
Junko Nagatsuka; Sachie Sugitani; Masahiro Kako; Tsukasa Nakahodo; Naomi Mizorogi; Midori O. Ishitsuka; Yutaka Maeda; Takahiro Tsuchiya; Takeshi Akasaka; Xingfa Gao; Shigeru Nagase; Journal of the American Chemical Society 132 (2010) 12106–12120; doi:10.1021/ja1049719

data_4102964
_publ_contact_author_address
;Center for Tsukuba Advanced Research Alliance
University of Tsukuba
Tsukuba, Ibaraki 305-8577, Japan
;
_publ_contact_author_email       akasaka@tara.tsukuba.ac.jp
_publ_contact_author_fax         +81-298-53-6409
_publ_contact_author_name        'Takeshi AKASAKA'
_publ_contact_author_phone       +81-298-53-6409
_publ_section_title
;
 Photochemical Addition of C60 with Siliranes: Synthesis and
 Characterization of Carbosilylated and Hydrosilylated C60 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12106
_journal_page_last               12120
_journal_paper_doi               10.1021/ja1049719
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C92 H42 Si '
_chemical_formula_sum            'C92 H42 Si'
_chemical_formula_weight         1175.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.495(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.777(3)
_cell_length_b                   23.903(5)
_cell_length_c                   18.151(4)
_cell_measurement_reflns_used    7696
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.0
_cell_volume                     5315(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38924
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2432.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14592
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1369P)^2^+0.4593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                8633
_reflns_number_total             14592
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja1049719_si_002.cif
_cod_data_source_block           '_Compound_2b_only'
_cod_original_formula_sum        'C92 H42 Si '
_cod_database_code               4102964