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_4105385
_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_sum            'C108 H234 N9 Na11.2 O109 U20'
_chemical_formula_weight         8421.07
_chemical_name_systematic
; 
 Sodium tetraproply uranyl peroxide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.625(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.939(13)
_cell_length_b                   19.099(7)
_cell_length_c                   35.944(13)
_cell_measurement_temperature    273(2)
_cell_volume                     21975(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1833
_diffrn_reflns_av_sigmaI/netI    0.1459
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107329
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    14.787
_exptl_absorpt_correction_T_max  0.0610
_exptl_absorpt_correction_T_min  0.0318
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_description       blocky
_exptl_crystal_F_000             15112
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         23521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          1.684
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                13774
_reflns_number_total             23521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907837u_si_003_4.cif
_cod_data_source_block           sad
_cod_depositor_comments
;

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         129.49
_cod_original_formula_units_Z            260
_cod_original_cell_volume        21976(14)
_cod_original_formula_sum        'C1.66 H3.60 N0.14 Na0.17 O1.68 U0.31'
_cod_database_code               4105385