One-Pot Enantioselective Extraction of Chiral Fullerene C76 Using a Cyclic Host Carrying an Asymmetrically Distorted, Highly π-Basic Porphyrin Module
Yoshiaki Shoji; Kentaro Tashiro; Takuzo Aida; Journal of the American Chemical Society 132 (2010) 5928–5929; doi:10.1021/ja910701q

data_4102379
_publ_section_title
;
 One-Pot Enantioselective Extraction of Chiral Fullerene C76 Using a
 Cyclic Host Carrying an Asymmetrically Distorted, Highly \p-Basic
 Porphyrin Module
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5928
_journal_page_last               5929
_journal_paper_doi               10.1021/ja910701q
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C50 H54 Br4 N4 O, 2(C H4 O)'
_chemical_formula_sum            'C52 H62 Br4 N4 O3'
_chemical_formula_weight         1110.70
_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'
_cell_angle_alpha                101.311(4)
_cell_angle_beta                 97.606(9)
_cell_angle_gamma                100.814(7)
_cell_formula_units_Z            2
_cell_length_a                   11.861(6)
_cell_length_b                   13.143(6)
_cell_length_c                   16.803(8)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     2484(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green-red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.50
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     28
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0739P)^2^+15.9080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                5318
_reflns_number_total             8816
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja910701q_si_002.cif
_cod_data_source_block           '__sc0334'
_cod_original_formula_sum        'C52 H62 Br4 N4 O3 '
_cod_database_code               4102379