Complex nanoscale Cage Clusters Built from Uranyl Polyhedra and Phosphate Tetrahedra
Daniel K. Unruh; Jie Ling; Jie Qiu; Laura Pressprich; Melissa Baranay; Matthew Ward; Peter C. Burns; Inorganic Chemistry 50 (2011) 5509–5516; doi:10.1021/ic200065y

data_4325388
_publ_section_title
;
 Complex nanoscale Cage Clusters Built from Uranyl Polyhedra and Phosphate
 Tetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5509
_journal_page_last               5516
_journal_paper_doi               10.1021/ic200065y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'K6 Li3 O299 U42'
_chemical_formula_weight         15036.68
_chemical_name_common            U42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3747(16)
_cell_length_b                   35.341(2)
_cell_length_c                   39.674(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.26
_cell_volume                     36053(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalMaker 8.3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            177709
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    18.957
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.2530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_description       plate
_exptl_crystal_F_000             25516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.869
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         32056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0796P)^2^+2750.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                19917
_reflns_number_total             32056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200065y_si_001_4.cif
_cod_data_source_block           sadabs_c2c
_cod_database_code               4325388