Regioselective [2 + 2] Cycloaddition of a Fullerene Dimer with an Alkyne Triggered by Thermolysis of an Interfullerene C‒C Bond
Xiao, Zuo; Matsuo, Yutaka; Maruyama, Masashi; Nakamura, Eiichi; Organic Letters 15 (2013) 2176–; doi:10.1021/ol400713t

data_1511948
_publ_section_title
;
 Regioselective [2 + 2] Cycloaddition of a Fullerene Dimer with an Alkyne
 Triggered by Thermolysis of an Interfullerene C--C Bond
;
_journal_issue                   9
_journal_name_full               'Organic Letters'
_journal_page_first              2176
_journal_paper_doi               10.1021/ol400713t
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C149 H52 O2 Si2'
_chemical_formula_sum            'C151.5 H52 O2 S5 Si2'
_chemical_formula_weight         2120.53
_chemical_name_systematic
;
 C60(CH2SiMe2Hex)2(PhCCCO2Et)
;
_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_date             2010-10-04T11:56:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.23
_cell_angle_beta                 94.9
_cell_angle_gamma                91.61
_cell_formula_units_Z            2
_cell_length_a                   9.962
_cell_length_b                   18.792
_cell_length_c                   25.713
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4547.664
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52937
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2182
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         16275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3182
_reflns_number_gt                6502
_reflns_number_total             16275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol400713t_si_002.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        4547.7
_cod_original_formula_sum        'C151.50 H52 O2 S5 Si2'
_cod_database_code               1511948