Networked molecular cages as crystalline sponges for fullerenes and other guests.
Inokuma, Yasuhide; Arai, Tatsuhiko; Fujita, Makoto; Nature chemistry 2 (2010) 780–783; doi:10.1038/nchem.742

data_1508097
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Networked molecular cages as crystalline sponges for fullerenes and other
 guests.
;
_journal_issue                   9
_journal_name_full               'Nature chemistry'
_journal_page_first              780
_journal_page_last               783
_journal_paper_doi               10.1038/nchem.742
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C78 H48 Co3 N30 S6, 4(C6 H4 S4)'
_chemical_formula_sum            'C102 H64 Co3 N30 S22'
_chemical_formula_weight         2592.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.405(4)
_cell_length_b                   26.405(4)
_cell_length_c                   36.631(5)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.18
_cell_volume                     25540(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1197
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            236273
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                6911
_reflns_number_total             11617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.742-s3.cif
_cod_data_source_block           p42mnm
_cod_database_code               1508097