Facile fullerene modification: FeCl(3)-mediated quantitative conversion of C(60) to polyarylated fullerenes containing pentaaryl(chloro)[60]fullerenes.
Hashiguchi, Masahiko; Watanabe, Kazuhiro; Matsuo, Yutaka; Organic & biomolecular chemistry 9 (2011) 6417–6421; doi:10.1039/c1ob05895a

data_7151978
_publ_section_title
;
 Facile fullerene modification: FeCl(3)-mediated quantitative
 conversion of C(60) to polyarylated fullerenes containing
 pentaaryl(chloro)[60]fullerenes.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6417
_journal_page_last               6421
_journal_paper_doi               10.1039/c1ob05895a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         C60C6H4Cl5Cl
_chemical_formula_sum            'C97 H28 Cl6'
_chemical_formula_weight         1405.89
_chemical_name_common            C60C6H4Cl5Cl_toluene
_chemical_name_systematic
;
C60C6H4Cl5Cl_toluene
;
_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                97.198(2)
_cell_angle_beta                 99.991(2)
_cell_angle_gamma                86.541(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5009(18)
_cell_length_b                   16.212(2)
_cell_length_c                   14.5134(18)
_cell_measurement_reflns_used    19536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      4.08
_cell_volume                     3331.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19536
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2953
_refine_ls_wR_factor_ref         0.3703
_reflns_number_gt                5732
_reflns_number_total             13280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05895a.txt
_cod_data_source_block           C60C6H4Cl5Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3331.0(7)
_cod_database_code               7151978