Facile preparation of amine and amino acid adducts of [60]fullerene using chlorofullerene C60Cl6 as a precursor
Alexey Kornev; Ekaterina Khakina; Sergey Troyanov; Alla Kushch; Alexander Peregudov; Dmitry Deryabin; Vyacheslav Martynenko; Pavel Troshin; Chem.Commun. 48 (2012) 5461–; doi:10.1039/c2cc00071g

data_7107733
_publ_section_title
;
 Facile preparation of amine and amino acid adducts of [60]fullerene using
 chlorofullerene C60Cl6 as a precursor
;
_journal_name_full               Chem.Commun.
_journal_page_first              5461
_journal_paper_doi               10.1039/c2cc00071g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C126 H91 Cl4 N5 O10'
_chemical_formula_weight         1976.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.132(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8530(10)
_cell_length_b                   29.0220(10)
_cell_length_c                   11.5990(5)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     9376.0(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            112760
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         36.93
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2710
_refine_ls_number_reflns         38574
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                35863
_reflns_number_total             38574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc00071g.txt
_cod_data_source_block           hk160
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7107733