Efficient diels-alder addition of cyclopentadiene to lithium ion encapsulated [60]fullerene.
Kawakami, Hiroki; Okada, Hiroshi; Matsuo, Yutaka; Organic letters 15 (2013) 4466–4469; doi:10.1021/ol4020046

data_1512310
_publ_section_title
;
 Efficient diels-alder addition of cyclopentadiene to lithium ion
 encapsulated [60]fullerene.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4466
_journal_page_last               4469
_journal_paper_doi               10.1021/ol4020046
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C97 H18 B F24 Li'
_chemical_formula_weight         1656.86
_chemical_name_common            LiC60CpHTFPB
_chemical_name_systematic
; 
 [LiC60(C5H6)][B(C6H3(CF3)2)4] 
;
_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
_cell_angle_alpha                105.6212(14)
_cell_angle_beta                 98.5106(15)
_cell_angle_gamma                97.0837(15)
_cell_formula_units_Z            2
_cell_length_a                   12.9680(4)
_cell_length_b                   13.2685(4)
_cell_length_c                   19.4117(6)
_cell_measurement_reflns_used    10994
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      3.50
_cell_volume                     3134.27(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics
'Mercury (The Cambridge Crystallographic Data Centre)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51041
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.7778
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         10994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.0856
_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          0.1959
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                4628
_reflns_number_total             10994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol4020046_si_002.cif
_cod_data_source_block           LiC60CpHTFPB
_cod_database_code               1512310