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_1562693
_publ_section_title
;
 Playing with the Weakest Supramolecular Interactions in a 3D Crystalline
 Hexakis[60]Fullerene Induces Control over Hydrogenation Selectivity
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_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'
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_space_group_name_Hall           '-P 1'
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_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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_cell_length_c                   20.490
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.1880
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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      293(2)
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.769
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.769
_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            431575
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.769
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_diffrn_reflns_theta_max         30.428
_diffrn_reflns_theta_min         1.095
_diffrn_source                   'XALOC Beamline ALBA Cells'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         20654
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1184
_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^)+(0.1000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9834
_reflns_number_total             20654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00981h2.cif
_cod_data_source_block           022_EFB748e_a
_cod_original_cell_volume        4782.6
_cod_database_code               1562693
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_oxdiff_exptl_absorpt_empirical_full_max 1.978
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              83769
_shelx_hkl_checksum              1300