Switch of electronic reactivity in fullerene C60: activation of three trans-4 positions via temporary saturation of the cis-1 positions.
Chuang, Shih-Ching; Khan, Saeed I.; Rubin, Yves; Organic letters 8 (2006) 6075–6078; doi:10.1021/ol0625637

data_1506317
_publ_section_title
;
 Switch of electronic reactivity in fullerene C60: activation of three
 trans-4 positions via temporary saturation of the cis-1 positions.
;
_journal_issue                   26
_journal_name_full               'Organic letters'
_journal_page_first              6075
_journal_page_last               6078
_journal_paper_doi               10.1021/ol0625637
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C101 H36 N2 O16, 3(C H Cl3)'
_chemical_formula_sum            'C104 H39 Cl9 N2 O16'
_chemical_formula_weight         1891.42
_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                104.899(3)
_cell_angle_beta                 114.991(3)
_cell_angle_gamma                93.152(3)
_cell_formula_units_Z            2
_cell_length_a                   16.235(3)
_cell_length_b                   18.066(3)
_cell_length_c                   18.447(3)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.29
_cell_volume                     4655.7(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1693
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41121
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.8062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         21644
_refine_ls_number_restraints     786
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                8908
_reflns_number_total             21644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0625637si20061030_102808.cif
_cod_data_source_block           yr703
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4655.4(13)
_cod_database_code               1506317