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_4106572
_publ_section_title
;
 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            'C87 H36 N2'
_chemical_formula_weight         1109.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.382(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.215(6)
_cell_length_b                   18.138(9)
_cell_length_c                   17.386(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3655(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.1200
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19587
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.191
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1644
_refine_diff_density_max         8.174
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.469
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.469
_refine_ls_R_factor_all          0.4684
_refine_ls_R_factor_gt           0.4000
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7571
_refine_ls_wR_factor_ref         0.7908
_reflns_number_gt                4114
_reflns_number_total             7426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204974m_si_001.cif
_cod_data_source_block           plot
_cod_depositor_comments
;

2021-12-16
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C120 H30 Cl3 N3'
_cod_original_formula_weight         1619.82
_cod_original_cell_volume        3656(3)
_cod_database_code               4106572