Fullerene-Carbene Lewis Acid-Base Adducts
Huaping Li; Chad Risko; Jung Hwa Seo; Casey Campbell; Guang Wu; Jean-Luc Brédas; Guillermo C. Bazan; Journal of the American Chemical Society 133 (2011) 12410–12413; doi:10.1021/ja204974m

data_4106573
_publ_section_title
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 Fullerene-Carbene Lewis Acid-Base Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12410
_journal_page_last               12413
_journal_paper_doi               10.1021/ja204974m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C98 H37 Cl3 N2'
_chemical_formula_weight         1348.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.172(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7392(17)
_cell_length_b                   26.820(4)
_cell_length_c                   20.359(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5788.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41814
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.671
_refine_ls_R_factor_all          0.3786
_refine_ls_R_factor_gt           0.2446
_refine_ls_shift/su_max          2.902
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5107
_refine_ls_wR_factor_ref         0.5592
_reflns_number_gt                4139
_reflns_number_total             9915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204974m_si_002.cif
_cod_data_source_block           l051810m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5789.1(16)
_cod_database_code               4106573