Face-to-face C6F5-[60]Fullerene Interaction for Ordering Fullerene Molecules and Application to Thin-film Organic Photovoltaics
Chang-Zhu Li; Yutaka Matsuo; Takaaki Niinomi; Yoshiharu Sato; Eiichi Nakamura; Chem.Commun. 46 (2010) 8582–; doi:10.1039/c0cc03028g

data_7105686
_publ_section_title
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 Face-to-face C6F5-[60]Fullerene Interaction for Ordering Fullerene
 Molecules and Application to Thin-film Organic Photovoltaics
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_journal_name_full               Chem.Commun.
_journal_page_first              8582
_journal_paper_doi               10.1039/c0cc03028g
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H4 F10'
_chemical_formula_sum            'C37 H2 F5'
_chemical_formula_weight         541.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-11-02T21:09:33-00:00
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   13.897(5)
_cell_length_b                   13.897(5)
_cell_length_c                   20.108(5)
_cell_measurement_reflns_used    73180
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.78
_cell_measurement_wavelength     0.71073
_cell_volume                     3883(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73180
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.4(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+3.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3505
_reflns_number_total             3561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03028G.TXT
_cod_data_source_block           C60CH2C6F5
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02
;
_cod_original_sg_symbol_Hall     'P 4abw 2nw'
_cod_original_sg_symbol_H-M      'P 41 21 2'
_cod_database_code               7105686