Sponge-like molecular cage for purification of fullerenes
Cristina Garcia-Simon; Marc Garcia-Borras; Laura Gomez; Teodor Parella; Silvia Osuna; Jordi Juanhuix; Inhar Imaz; Daniel Maspoch; Miquel Costas; Xavi Ribas; Nature Communications 5 (2014) 5557–; doi:10.1038/ncomms6557

data_1552077
_publ_section_title
;
 Sponge-like molecular cage for purification of fullerenes
;
_journal_name_full               'Nature Communications'
_journal_page_first              5557
_journal_paper_doi               10.1038/ncomms6557
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C46 H64 N6 O4 Pd2, 2(C F3 O3 S)'
_chemical_formula_sum            'C48 H64 F6 N6 O10 Pd2 S2'
_chemical_formula_weight         1275.97
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.387(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.868(7)
_cell_length_b                   14.993(6)
_cell_length_c                   23.283(9)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.26
_cell_volume                     6286(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43301
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.509151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                3240
_reflns_number_total             7660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms6557-s3.cif
_cod_data_source_block           cgl2p186
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               1552077