Unexpected fullerene dimerization via [5,6]-bond upon functionalization of C(s)-C70(CF3)8 by the Bingel reaction.
Ovchinnikova, Natalia S.; Goryunkov, Alexey A.; Khavrel, Pavel A.; Belov, Nikita M.; Apenova, Marina G.; Ioffe, Ilya N.; Yurovskaya, Marina A.; Troyanov, Sergey I.; Sidorov, Lev N.; Kemnitz, Erhard; Dalton transactions (Cambridge, England : 2003) 40 (2011) 959–965; doi:10.1039/c0dt00777c

data_7014418
_publ_section_title
;
 Unexpected fullerene dimerization via [5,6]-bond upon
 functionalization of C(s)-C70(CF3)8 by the Bingel reaction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              959
_journal_page_last               965
_journal_paper_doi               10.1039/c0dt00777c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C176 H20 Cl2 F48 O8'
_chemical_formula_weight         3244.82
_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                 111.190(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1950(10)
_cell_length_b                   22.181(3)
_cell_length_c                   18.826(2)
_cell_measurement_reflns_used    34000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     5526.8(11)
_computing_cell_refinement       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 0.925
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75904
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.96
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         11024
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                6633
_reflns_number_total             11024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00777C.TXT
_cod_data_source_block           p4p2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5526.8(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014418