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_4105382
_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         'K+, (UO2)2+, (O2)2-, (C2O4)2-, (H2O)'
_chemical_formula_sum            'C8 K6 O26 U2'
_chemical_formula_weight         1222.74
_chemical_name_systematic
; 
 'Potassium uranyl peroxide oxalate hydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.312(3)
_cell_length_b                   12.0841(18)
_cell_length_c                   13.904(2)
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.33
_cell_volume                     2698.5(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54695
_diffrn_reflns_theta_full        34.40
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    13.020
_exptl_absorpt_correction_T_max  0.0733
_exptl_absorpt_correction_T_min  0.0352
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.5164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                8199
_reflns_number_total             11248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907837u_si_003_1.cif
_cod_data_source_block           dimer
_cod_database_code               4105382