First tether-directed regioselective bis-functionalisation of C70: effects of cation complexation on the redox properties of diastereoisomeric fullerene crown ether conjugates
van Eis, Maurice J.; Seiler, Paul; Diederich, François; Alvarado, Robert J.; Echegoyen, Luis; Chemical Communications  (2000) 1859–; doi:10.1039/b006066f

data_7111081
_publ_section_title
;
 First tether-directed regioselective bis-functionalisation of C70:
 effects of cation complexation on the redox properties of
 diastereoisomeric fullerene crown ether conjugates
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1859
_journal_paper_doi               10.1039/b006066f
_journal_year                    2000
_chemical_formula_moiety         'C102 H36 O14 * 6(CHCL3)'
_chemical_formula_sum            'C108 H42 Cl18 O14'
_chemical_formula_weight         2201.52
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.395(4)
_cell_length_b                   33.405(9)
_cell_length_c                   19.277(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      13.10
_cell_volume                     8782(4)
_computing_cell_refinement       'CAD4 software (Nonius, 1989)'
_computing_data_collection       'CAD4 software (Nonius, 1989)'
_computing_data_reduction        'MOLEN software(Nonius, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,1994)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'NONIUS CAD4'
_diffrn_measurement_method       'omega-theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10326
_diffrn_reflns_theta_full        52.98
_diffrn_reflns_theta_max         52.98
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        3.300
_diffrn_standards_interval_time  '167 min.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.78000
_exptl_absorpt_correction_type   'semi empirical, based on psi-scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut fragment'
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00029(5)
_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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         9732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+43.3447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                7220
_reflns_number_total             9732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006066fsup1.cif
_cod_data_source_block           eis1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+43.3447P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+43.3447P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7111081