Hydrogenation of cage-opened C<sub>60</sub> derivatives mediated by frustrated Lewis pairs.
Hashikawa, Yoshifumi; Murata, Yasujiro; Organic & biomolecular chemistry 20 (2022) 1000–1003; doi:10.1039/d1ob02316k

data_7158506
_publ_section_title
;
 Hydrogenation of cage-opened C<sub>60</sub> derivatives mediated by
 frustrated Lewis pairs.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1000
_journal_page_last               1003
_journal_paper_doi               10.1039/d1ob02316k
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C81 H18 N2 O5 S2'
_chemical_formula_weight         1163.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.241(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.736(8)
_cell_length_b                   9.788(2)
_cell_length_c                   32.682(8)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.168
_cell_volume                     9390(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.3707
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_number            5401
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            wine-red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+244.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             5401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob02316k2.cif
_cod_data_source_block           2N13RH
_cod_original_cell_volume        9391(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7158506
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74429