Taming C60fullerene: tuning intramolecular photoinduced electron transfer process with subphthalocyanines
Rudolf, Marc; Trukhina, Olga; Perles, Josefina; Feng, Lai; Akasaka, Takeshi; Torres, Tomas; Guldi, Dirk M.; Chem. Sci. 6 (2015) 4141–; doi:10.1039/C5SC00223K

data_1519382
_publ_section_title
;
 Taming C60fullerene: tuning intramolecular photoinduced electron transfer
 process with subphthalocyanines
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4141
_journal_paper_doi               10.1039/C5SC00223K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C59 H79 B Cl N6 O13 S6'
_chemical_formula_weight         1318.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2014-07-15 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                73.894(4)
_cell_angle_beta                 83.175(4)
_cell_angle_gamma                71.769(3)
_cell_formula_units_Z            4
_cell_length_a                   17.809(2)
_cell_length_b                   18.594(2)
_cell_length_c                   22.412(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6768.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59605
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.304
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2788
_refine_diff_density_max         3.545
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         14024
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          1.270
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2200P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3655
_reflns_number_gt                9016
_reflns_number_total             14024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00223k2.cif
_cod_data_source_block           datos_0m
_cod_depositor_comments          'Adding full bibliography for 1519382.cif.'
_cod_original_cell_volume        6767.9(14)
_cod_database_code               1519382