Dynamics of Uranyl Peroxide Nanocapsules
May Nyman; Todd M. Alam; Journal of the American Chemical Society 134 (2012) 20131–20138; doi:10.1021/ja308673f

data_4118983
_publ_contact_author_address
;Oregon State University
Department of Chemistry
153 Gilbert Hall
Corvallis, OR, USA 97331
;
_publ_contact_author_email       May.Nyman@oregonstate.edu
_publ_contact_author_name        'Dr. May NYMAN'
_publ_section_title
;
 Dynamics of Uranyl Peroxide Nanocapsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20131
_journal_page_last               20138
_journal_paper_doi               10.1021/ja308673f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'O120 U24 4(O2) 72(O) 21(Na) 2(Li)'
_chemical_formula_sum            'Li2 Na21 O200 U24'
_chemical_formula_weight         9409.2432
_chemical_name_common            'lithium sodium U24'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 132.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.184(2)
_cell_length_b                   26.175(2)
_cell_length_c                   18.4154(17)
_cell_measurement_reflns_used    654
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.0
_cell_volume                     9341.2(13)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1  (Bruker, 1998)'
_computing_publication_material  'SHELXTL 5.1  (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL 5.1  (Bruker, 1998'
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39633
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    41.596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.345
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             12456
_refine_diff_density_max         3.060
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+244.4967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                9352
_reflns_number_total             10851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308673f_si_002.cif
_cod_data_source_block           linau24_c2_m
_cod_original_cell_volume        9341.3(15)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Li2 Na21 O200 U24 '
_cod_database_code               4118983