Isolation and characterisation of symmetrical C60Me6, C60Me5Cl and C60Me5O2OH, together with unsymmetrical C60Me5O3H, C60Me5OOH, C60Me4PhO2OH, and C60Me12; fragmentation of methylfullerenols to C58
Hamad Al-Matar; Ala'a K. Abdul-Sada; Anthony G. Avent; Patrick W. Fowler; Peter B. Hitchcock; Kevin M. Rogers; Roger Taylor; Journal of the Chemical Society, Perkin Transactions 2  (2002) 53–58; doi:10.1039/b108292m

data_7212952
_publ_section_title
;
 Isolation and characterisation of symmetrical C60Me6, C60Me5Cl and
 C60Me5O2OH, together with unsymmetrical C60Me5O3H, C60Me5OOH,
 C60Me4PhO2OH, and C60Me12; fragmentation of methylfullerenols to C58
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              53
_journal_page_last               58
_journal_paper_doi               10.1039/b108292m
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C70 H18 O3'
_chemical_formula_structural     'C70 H18 O3'
_chemical_formula_sum            'C70 H18 O3'
_chemical_formula_weight         906.84
_chemical_name_common            '[C60Me4Ph(OH)(O)2]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-02-21T17:52:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.1970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0491(2)
_cell_length_b                   31.5976(8)
_cell_length_c                   11.6546(3)
_cell_measurement_reflns_used    19286
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      4.529
_cell_measurement_wavelength     0.71073
_cell_volume                     3694.90(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20970
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9757
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+2.5691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3691
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108292msup1.cif
_cod_data_source_block           feb2500
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7212952