Selective oxidative conversion of triaryldihydro[C59N]fullerenes: a model case for oxygenation of carbon allotropes
Regina Eigler; Frank W. Heinemann; Andreas Hirsch; Chem.Commun. 50 (2014) 2021–; doi:10.1039/c3cc48461k

data_7111945
_publ_section_title
;
 Selective oxidative conversion of triaryldihydro[C59N]fullerenes: a model
 case for oxygenation of carbon allotropes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2021
_journal_paper_doi               10.1039/c3cc48461k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C80 H23 N O3, C D Cl3'
_chemical_formula_sum            'C81 H23 Cl3 D N O3'
_chemical_formula_weight         1166.36
_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 except H5 and H11 difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.877(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8776(18)
_cell_length_b                   10.0497(9)
_cell_length_c                   24.271(3)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.05
_cell_measurement_theta_min      3.83
_cell_volume                     4614.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25540
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                5613
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48461k.txt
_cod_data_source_block           rn1301
_cod_original_cell_volume        4614.3(8)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111945