Arbuzov chemistry with chlorofullerene C60Cl6: a powerful method for selective synthesis of highly functionalized [60]fullerene derivatives
Anastasiya A. Yurkova; Ekaterina A. Khakina; Sergey I. Troyanov; Alexander Chernyak; Lyubov Shmygleva; Alexander S. Peregudov; Vyacheslav M. Martynenko; Yury A. Dobrovolskiy; Pavel A. Troshin; Chem.Commun. 48 (2012) 8916–; doi:10.1039/c2cc34338j

data_7108243
_publ_section_title
;
 Arbuzov chemistry with chlorofullerene C60Cl6: a powerful method for
 selective synthesis of highly functionalized [60]fullerene derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              8916
_journal_paper_doi               10.1039/c2cc34338j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C80 H51.38 O15.19 P5'
_chemical_formula_weight         1410.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.754(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6280(10)
_cell_length_b                   16.0821(7)
_cell_length_c                   35.4670(10)
_cell_measurement_reflns_used    40000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     11740.6(8)
_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 0.957
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.83774
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            172899
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         36.92
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5823
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1915
_refine_ls_number_reflns         30243
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                24123
_reflns_number_total             30243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34338j.txt
_cod_data_source_block           hk316ai
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7108243