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_1552080
_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         'C264 H280 N22 O16 Pd8 ZN1,C116'
_chemical_formula_sum            'C380 H280 N23 O16 Pd8 Z'
_chemical_formula_weight         1568.95
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   32.202(4)
_cell_length_b                   32.202(4)
_cell_length_c                   34.972(5)
_cell_measurement_temperature    100(2)
_cell_volume                     36265(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.685
_diffrn_measured_fraction_theta_max 0.806
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1706
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.685
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            218018
_diffrn_reflns_point_group_measured_fraction_full 0.685
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_min         2.086
_exptl_absorpt_coefficient_mu    5.469
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       plate
_exptl_crystal_F_000             16952
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.337
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         11379
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      3.338
_refine_ls_R_factor_all          0.3899
_refine_ls_R_factor_gt           0.3010
_refine_ls_shift/su_max          9.301
_refine_ls_shift/su_mean         0.565
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4971
_refine_ls_wR_factor_ref         0.5571
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2921
_reflns_number_total             11379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms6557-s6.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        36044.2
_cod_original_formula_sum        'C380  H280 N22 O16 Pd8 ZN1'
_cod_database_code               1552080