Uranyl-Peroxide Interactions Favor Nanocluster Self-Assembly
Ginger E. Sigmon; Jie Ling; Daniel K. Unruh; Laura Moore-Shay; Matthew Ward; Brittany Weaver; Peter C. Burns; Journal of the American Chemical Society 131 (2009) 16648–16649; doi:10.1021/ja907837u

data_4105383
_publ_contact_author_address
;University of Notre Dame
Dept. of Civil Engineering and Geological Sciences
156 Fitzpatrick Hall
Notre Dame, IN 46556
;
_publ_contact_author_email       pburns@nd.edu
_publ_contact_author_name        'Peter C. Burns'
_publ_contact_author_phone       574-631-5380
_publ_section_title
;
 Uranyl-Peroxide Interactions Favor Nanocluster Self-Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16648
_journal_page_last               16649
_journal_paper_doi               10.1021/ja907837u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'Na+, (UO2)2+, (O2)2-, (C2O4)2-, (H2O)'
_chemical_formula_sum            'C12 Na12 O77 U6'
_chemical_formula_weight         3080.18
_chemical_name_systematic
; 
 Sodium uranyl peroxide oxalate hydrate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.625(3)
_cell_length_b                   26.652(4)
_cell_length_c                   15.660(2)
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      2.60
_cell_volume                     7774(2)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SMART-NT v5.0'
_computing_molecular_graphics    'CrystalMaker v1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_diffrn_measurement_method       \w
_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  0.1224
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42613
_diffrn_reflns_theta_full        19.02
_diffrn_reflns_theta_max         19.02
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    12.650
_exptl_absorpt_correction_T_max  0.0483
_exptl_absorpt_correction_T_min  0.0299
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       blocky
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.796
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0859P)^2^+607.1906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2347
_reflns_number_total             3239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907837u_si_003_2.cif
_cod_data_source_block           6ring
_cod_original_cell_volume        7773(2)
_cod_database_code               4105383