Self-Assembly of Supramolecular Fullerene Ribbons via Hydrogen-Bonding Interactions and Their Impact on Fullerene Electronic Interactions and Charge Carrier Mobility
Cheng-Che Chu; Guillaume Raffy; Debdas Ray; André Del Guerzo; Brice Kauffmann; Guillaume Wantz; Lionel Hirsch; Dario M. Bassani; Journal of the American Chemical Society 132 (2010) 12717–12723; doi:10.1021/ja104750f

data_4103044
_publ_contact_author_address
;
Institut des Sciences Mol\'eculaires Universit\'e Bordeaux 1
CNRS UMR 5255
351 cours de la lib\'eration
33405 TALENCE cedex
;
_publ_contact_author_email       d.bassani@ism.u-bordeaux1.fr
_publ_contact_author_fax         +33540006994
_publ_contact_author_phone       +33540002827
_publ_section_title
;
 Self-Assembly of Supramolecular Fullerene Ribbons via Hydrogen-Bonding
 Interactions and Their Impact on Fullerene Electronic Interactions and
 Charge Carrier Mobility
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12717
_journal_page_last               12723
_journal_paper_doi               10.1021/ja104750f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C80 H26 Cl3 N3 O3'
_chemical_formula_weight         1183.39
_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                77.41(3)
_cell_angle_beta                 83.69(3)
_cell_angle_gamma                88.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.952(2)
_cell_length_b                   15.876(3)
_cell_length_c                   15.877(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2433.4(9)
_computing_cell_refinement       'XDS Package, (Kabsch, 1993)'
_computing_data_collection       'MX Cube'
_computing_data_reduction        'XDS Package, (Kabsch, 1993)'
_computing_molecular_graphics    'Wingx, (Farrugia, 1999)'
_computing_publication_material  'Wingx, (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97, (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD-97, (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q315r'
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  '3 circle goniostat'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_monochromator  'kirkpatrick-Baez pair of bi-morph mirrors'
_diffrn_radiation_source         'undulator Beamline Proxima1 SOLEIL'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.85500
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21128
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.044(9)
_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   1.657
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.658
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1122
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3345
_refine_ls_wR_factor_ref         0.3490
_reflns_number_gt                4504
_reflns_number_total             5465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104750f_si_002.cif
_cod_data_source_block           db1
_cod_original_cell_volume        2433.4(8)
_cod_database_code               4103044