Self-Assembly of Alkali-Uranyl-Peroxide Clusters
May Nyman; Mark A. Rodriguez; Charles F. Campana; Inorganic Chemistry 49 (2010) 7748–7755; doi:10.1021/ic1005192

data_4316348
_publ_contact_author_address
; 
PO Box 5800
Sandia National Laboratories
Albuquerque, New Mexico  87185  USA
;
_publ_contact_author_email       mdnyman@sandia.gov
_publ_contact_author_fax         1-505-844-9781
_publ_contact_author_name        'May Nyman'
_publ_contact_author_phone       1-505-284-4484
_publ_section_title
;
 Self-Assembly of Alkali-Uranyl-Peroxide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7748
_journal_page_last               7755
_journal_paper_doi               10.1021/ic1005192
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'O6 U, 4(O8 U), 0.08(O6), 0.11(O24), 0.17(Li12), 34(O)'
_chemical_formula_sum            'Li18 O76.64 U5'
_chemical_formula_weight         2541.31
_chemical_name_common            'lithium uranyl salt'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            3
_cell_length_a                   17.4598(11)
_cell_length_b                   17.4598(11)
_cell_length_c                   17.4598(11)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.0
_cell_volume                     5322.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33034
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    11.493
_exptl_absorpt_correction_T_max  0.3928
_exptl_absorpt_correction_T_min  0.3928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       dodecahedron
_exptl_crystal_F_000             3286
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+43.8593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                818
_reflns_number_total             836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1005192_si_002.cif
_cod_data_source_block           10dc161pp
_cod_database_code               4316348