FeCl3-mediated synthesis of fullerenyl esters as low-LUMO acceptors for organic photovoltaic devices.
Hashiguchi, Masahiko; Obata, Naoki; Maruyama, Masashi; Yeo, Kee Sheng; Ueno, Takao; Ikebe, Tomohiko; Takahashi, Isao; Matsuo, Yutaka; Organic letters 14 (2012) 3276–3279; doi:10.1021/ol301186u

data_1508570
_publ_section_title
;
 FeCl3-mediated synthesis of fullerenyl esters as low-LUMO acceptors for
 organic photovoltaic devices.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3276
_journal_page_last               3279
_journal_paper_doi               10.1021/ol301186u
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C72 H18 O3 Si'
_chemical_formula_weight         958.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.9930(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0566(3)
_cell_length_b                   14.0283(3)
_cell_length_c                   18.1004(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3938.26(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43509
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_correction_T_min  0.9020
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                4164
_reflns_number_total             7026
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1507828
_cod_data_source_file            ol301186u_si_003.cif
_cod_data_source_block           compound4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508570