Selective Addition of Secondary Amines to C60: Formation of Penta- and Hexaamino[60]fullerenes.
Li, Yanbang; Gan, Liangbing; The Journal of organic chemistry 79 (2014) 8912–8916; doi:10.1021/jo5015867

data_4029907
_publ_section_title
;
 Selective Addition of Secondary Amines to C60: Formation of Penta- and
 Hexaamino[60]fullerenes.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8912
_journal_page_last               8916
_journal_paper_doi               10.1021/jo5015867
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C90 H61 N5 O'
_chemical_formula_sum            'C90 H61 N5 O'
_chemical_formula_weight         1228.44
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                80.480(15)
_cell_angle_beta                 78.540(14)
_cell_angle_gamma                61.550(12)
_cell_formula_units_Z            2
_cell_length_a                   14.686(3)
_cell_length_b                   14.693(3)
_cell_length_c                   19.515(5)
_cell_measurement_reflns_used    11252
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.77
_cell_volume                     3616.4(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.067
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_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     843
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.001
_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          0.2798
_refine_ls_wR_factor_ref         0.3003
_reflns_number_gt                6838
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5015867_si_002.cif
_cod_data_source_block           sa2985
_cod_depositor_comments
'Adding full bibliography for 4029907--4029908.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029907