Design and synthesis of multi-component 18 pi annulenic fluorofullerene ensembles suitable for donor-acceptor applications.
Burley, Glenn A.; Avent, Anthony G.; Gol'dt, Ilya V.; Hitchcock, Peter B.; Al-Matar, Hamad; Paolucci, Demis; Paolucci, Francesco; Fowler, Patrick W.; Soncini, Alessandro; Street, Joan M.; Taylor, Roger; Organic & biomolecular chemistry 2 (2004) 319–329; doi:10.1039/b309959h

data_7151575
_publ_section_title
;
 Design and synthesis of multi-component 18 pi annulenic
 fluorofullerene ensembles suitable for donor-acceptor applications.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              319
_journal_page_last               329
_journal_paper_doi               10.1039/b309959h
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C90 H45 F15 O18) 2(C1 D1 Cl3)'
_chemical_formula_sum            'C92 H45 Cl6 D2 F15 O18'
_chemical_formula_weight         1940
_chemical_name_common            '[C60F15{C(CO2Et)3}3].2(CDCl3)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-09T09:45:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.145(1)
_cell_angle_beta                 74.066(1)
_cell_angle_gamma                80.183(1)
_cell_formula_units_Z            2
_cell_length_a                   14.2716(2)
_cell_length_b                   17.0905(3)
_cell_length_c                   17.5293(2)
_cell_measurement_reflns_used    23754
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3966.45(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.400514E-1
_diffrn_orient_matrix_UB_12      0.288422E-1
_diffrn_orient_matrix_UB_13      0.436664E-1
_diffrn_orient_matrix_UB_21      -0.61288E-1
_diffrn_orient_matrix_UB_22      -0.141932E-1
_diffrn_orient_matrix_UB_23      -0.80286E-2
_diffrn_orient_matrix_UB_31      0.4157E-2
_diffrn_orient_matrix_UB_32      -0.51429E-1
_diffrn_orient_matrix_UB_33      0.412342E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41798
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.7
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         13753
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+16.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                10092
_reflns_number_total             13753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309959h.txt
_cod_data_source_block           jul503
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92 H45 D2 Cl6 F15 O18'
_cod_database_code               7151575