Time-Resolved Self-Assembly of a Fullerene-Topology Core-Shell Cluster Containing 68 Uranyl Polyhedra
Jie Qiu; Jie Ling; Audrey Sui; Jennifer E. S. Szymanowski; Antonio Simonetti; Peter C. Burns; Journal of the American Chemical Society 134 (2012) 1810–1816; doi:10.1021/ja210163b

data_4117344
_publ_section_title
;
 Time-Resolved Self-Assembly of a Fullerene-Topology Core-Shell Cluster
 Containing 68 Uranyl Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1810
_journal_page_last               1816
_journal_paper_doi               10.1021/ja210163b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         K50.93[U0.49(UO2)68(O2)74(OH)16(NO3)16(H2O)16]
_chemical_formula_sum            'K50.93 N16 Na0 O364 U68.49'
_chemical_formula_weight         24343.19
_chemical_name_common            U1U2840R
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
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_atom_sites_solution_hydrogens   none
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_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            2
_cell_length_a                   36.258(3)
_cell_length_b                   36.258(3)
_cell_length_c                   27.251(2)
_cell_measurement_reflns_used    15803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      0.79
_cell_volume                     35825(5)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166601
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    15.776
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             20586
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         7.920
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.474
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         15803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+3000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                11407
_reflns_number_total             15803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210163b_si_002.cif
_cod_data_source_block           newsgnew
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4117344