A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask for the Regioselective Functionalization of C60
Leonhardt, Viktoria; Fimmel, Stefanie; Krause, Ana-Maria; Beuerle, Florian; Chemical Science  (2020) –; doi:10.1039/D0SC03131C

data_1558529
_publ_section_title
;
 A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask
 for the Regioselective Functionalization of C60
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03131C
_journal_year                    2020
_chemical_formula_moiety
'C102 H28 O48, 2(C3 H13 Cu N O4), 2(C3 H9 Cu N O2), 4(H2 O), 10(C3 H7 N O)'
_chemical_formula_sum            'C144 H150 Cu4 N14 O74'
_chemical_formula_weight         3514.97
_chemical_name_common            MFF-4
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1npd0r
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-02 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                111.3080(10)
_cell_angle_beta                 101.2540(10)
_cell_angle_gamma                90.7360(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8650(4)
_cell_length_b                   16.2889(5)
_cell_length_c                   20.1106(6)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      2.92
_cell_volume                     3834.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50113
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.848
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         15487
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1209P)^2^+7.6280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12217
_reflns_number_total             15487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03131c2.cif
_cod_data_source_block           11AK61a
_cod_database_code               1558529
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12802