Isolation and characterisation of Cs-symmetry C60Me5O2OH, the first methylated fullerenol; a bis-epoxide with two oxygens in a pentagonal ring
Al-Matar, Hamad; Hitchcock, Peter B.; Avent, Anthony G.; Taylor, Roger; Chemical Communications  (2000) 1071–; doi:10.1039/b002254n

data_7110936
_publ_section_title
;
 Isolation and characterisation of Cs-symmetry C60Me5O2OH, the first
 methylated fullerenol; a bis-epoxide with two oxygens in a pentagonal
 ring
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1071
_journal_paper_doi               10.1039/b002254n
_journal_year                    2000
_chemical_formula_sum            'C65 H16 O3'
_chemical_formula_weight         844.78
_chemical_name_common            '[C60Me5(OH)(O)2]'
_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_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             2000-01-25T08:58:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.5960(10)
_cell_angle_beta                 81.6630(10)
_cell_angle_gamma                83.954(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6057(3)
_cell_length_b                   15.2988(4)
_cell_length_c                   15.6144(4)
_cell_measurement_reflns_used    14834
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.529
_cell_volume                     3402.45(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26678
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9802
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0646P)^2^+8.0326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.205
_reflns_number_gt                10047
_reflns_number_total             11740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002254nsup1.cif
_cod_data_source_block           jan1200
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110936