Highly selective reactions of C60Cl6 with thiols for the synthesis of functionalized [60]fullerene derivatives
Khakina, Ekaterina; Yurkova, Anastasiya; Peregudov, Alexander; Troyanov, Sergey; Trush, Vyacheslav; Vovk, Andrey; Mumyatov, Alexander; Martynenko, Vyacheslav; Balzarini, Jan; Troshin, Pavel; Chem.Commun. 48 (2012) 7158–; doi:10.1039/c2cc32517a

data_7107969
_publ_section_title
;
 Highly selective reactions of C60Cl6 with thiols for the synthesis of
 functionalized [60]fullerene derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              7158
_journal_paper_doi               10.1039/c2cc32517a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C80 H36 O10 S5'
_chemical_formula_weight         1317.39
_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                90.823(2)
_cell_angle_beta                 92.058(2)
_cell_angle_gamma                91.539(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3484(3)
_cell_length_b                   12.9522(3)
_cell_length_c                   20.1312(5)
_cell_measurement_reflns_used    49809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2695.25(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47164
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         14465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                12359
_reflns_number_total             14465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32517a.txt
_cod_data_source_block           ya2clow
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107969