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_4316347
_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         'O8 U, 10(H2 O), 4(Li)'
_chemical_formula_sum            'H20 Li4 O18 U'
_chemical_formula_weight         573.95
_chemical_name_common            'Lithium uranyl triperoxide decahydrate'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   13.1179(14)
_cell_length_b                   9.2359(10)
_cell_length_c                   12.8958(14)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.00
_cell_volume                     1562.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       multi-scan
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11443
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.473
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0176P)^2^+0.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                1330
_reflns_number_total             1604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1005192_si_001.cif
_cod_data_source_block           10dc221p
_cod_original_formula_sum        'H20 Li4 O18 U1'
_cod_database_code               4316347