Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule
García-Simón, Cristina; Monferrer, Alba; Garcia-Borràs, Marc; Imaz, Inhar; Maspoch, Daniel; Costas, Miquel; Ribas, Xavi; Chemical Communications  (2018) –; doi:10.1039/C8CC07886F

data_7122719
_publ_section_title
;
 Size-selective encapsulation of C60 and C60-derivatives within an
 adaptable naphthalene-based tetragonal prismatic supramolecular
 nanocapsule
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07886F
_journal_year                    2018
_chemical_formula_moiety         'C42 H60 N6 O4 Pd2, 2(C2 H3 O2), C2 H3 N'
_chemical_formula_sum            'C48 H69 N7 O8 Pd2'
_chemical_formula_weight         1084.90
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-10 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.823(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.293(6)
_cell_length_b                   9.5059(14)
_cell_length_c                   34.347(6)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.24
_cell_volume                     11057(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            33088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         1.203
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.494543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.0929
_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^)+(0.1534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             12753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07886f3.cif
_cod_data_source_block           aml1p39_sq_s
_cod_database_code               7122719
_shelxl_version_number           2013-3
_shelx_res_checksum              19136
_shelx_fab_checksum              37740