Optically active liquid-crystalline fullerodendrimers from enantiomerically pure fulleropyrrolidines.
Lincker, Frédéric; Bourgun, Philippe; Stoeckli-Evans, Helen; Saez, Isabel M.; Goodby, John W.; Deschenaux, Robert; Chemical communications (Cambridge, England) 46 (2010) 7522–7524; doi:10.1039/c0cc02709j

data_7113067
_publ_section_title
;
 Optically active liquid-crystalline fullerodendrimers from
 enantiomerically pure fulleropyrrolidines.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7522
_journal_page_last               7524
_journal_paper_doi               10.1039/c0cc02709j
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C82 H21 N O2, C H2 Cl2'
_chemical_formula_sum            'C82 H23 Cl2 N O2'
_chemical_formula_weight         1136.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.169(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1360(13)
_cell_length_b                   13.5421(13)
_cell_length_c                   17.233(2)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.20
_cell_volume                     2341.4(5)
_computing_cell_refinement       'X-Area V1.17'
_computing_data_collection       'X-Area V1.17 (STOE & Cie GmbH, 2002)'
_computing_data_reduction        'X-RED32 V1.04 (STOE & Cie GmbH, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle gonimometer'
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       '\f and\w scans'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15173
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
N: Total Potential Solvent Accessible Void Vol .................. 194.2 Ang^3
N: Electron Count / Cell = 81 - To be included in D(calc), F000 & Mol.Wght.
;
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'none; Friedel pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2867
_reflns_number_total             4374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0cc02709j.txt
_cod_data_source_block           FL90F1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7113067