Otherwise Unstable Structures Self-Assemble in the Cavities of Cuboctahedral Coordination Cages.
Rizzuto, Felix J.; Ramsay, William J.; Nitschke, Jonathan R.; Journal of the American Chemical Society 140 (2018) 11502–11509; doi:10.1021/jacs.8b07494

data_4132937
_publ_section_title
;
 Otherwise Unstable Structures Self-Assemble in the Cavities of
 Cuboctahedral Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11502
_journal_page_last               11509
_journal_paper_doi               10.1021/jacs.8b07494
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'(C504 H324 N84 Cd24 Rh24 O48), 24(C F3 S O3), 12(C6 H6)'
_chemical_formula_sum            'C600 H396 Cd12 F72 N84 O120 Rh12 S24'
_chemical_formula_weight         15423.14
_space_group_crystal_system      cubic
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.6891(15)
_cell_length_b                   37.6891(15)
_cell_length_c                   37.6891(15)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.34
_cell_volume                     53536(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        36.382
_diffrn_reflns_theta_max         36.382
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    4.281
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       plate
_exptl_crystal_F_000             15384
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.1231
_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^)+(0.1310P)^2^+1894.0724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3010
_reflns_number_total             4255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07494_si_002.cif
_cod_data_source_block           pm-3_a_sq
_cod_original_cell_volume        53536(6)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4132937
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.847
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              61941
_shelx_hkl_checksum              28541
_shelx_fab_checksum              29094