Playing with the Weakest Supramolecular Interactions in a 3D Crystalline Hexakis[60]Fullerene Induces Control over Hydrogenation Selectivity
Fernandez-Bartolomé, Estefania; Gamonal, Arturo; Santos, Jose; Khodabakhshi, Saeed; Rodriguez, Eider; Sañudo, E. Carolina; Martín, Nazario; Sanchez Costa, Jose; Chemical Science  (2021) –; doi:10.1039/D1SC00981H

data_1562692
_publ_section_title
;
 Playing with the Weakest Supramolecular Interactions in a 3D Crystalline
 Hexakis[60]Fullerene Induces Control over Hydrogenation Selectivity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00981H
_journal_year                    2021
_chemical_formula_moiety         'C126 H108 O24'
_chemical_formula_sum            'C126 H108 O24'
_chemical_formula_weight         2006.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
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_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    shelxt
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.729310
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            339568
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.949
_diffrn_reflns_theta_max         30.425
_diffrn_reflns_theta_min         1.111
_diffrn_source                   'XALOC Beamline ALBA Cells'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0136(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         22883
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+3.6075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21428
_reflns_number_total             22883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00981h2.cif
_cod_data_source_block           017_EFB740a
_cod_original_cell_volume        4737.8
_cod_database_code               1562692
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.765
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              77335
_shelx_hkl_checksum              24872