Aziridinofullerene: A Versatile Platform for Functionalized Fullerenes
Masakazu Nambo; Yasutomo Segawa; Kenichiro Itami; Journal of the American Chemical Society 133 (2011) 2402–2405; doi:10.1021/ja111213k

data_4105695
_publ_section_title
;
 Aziridinofullerene: A Versatile Platform for Functionalized Fullerenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2402
_journal_page_last               2405
_journal_paper_doi               10.1021/ja111213k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C90 H29 N O4 S'
_chemical_formula_weight         1220.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.145(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.285(10)
_cell_length_b                   19.242(11)
_cell_length_c                   17.514(11)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.3426
_cell_measurement_theta_min      3.0071
_cell_volume                     5119(5)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43259
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.994
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     1320
_refine_ls_restrained_S_all      1.732
_refine_ls_R_factor_all          0.3182
_refine_ls_R_factor_gt           0.2606
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5721
_refine_ls_wR_factor_ref         0.5962
_reflns_number_gt                5026
_reflns_number_total             8995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111213k_si_002_2.cif
_cod_data_source_block           12
_cod_database_code               4105695