Uranyl Peroxide Oxalate Cage and Core-Shell Clusters Containing 50 and 120 Uranyl Ions
Jie Ling; Jie Qiu; Peter C. Burns; Inorganic Chemistry 51 (2012) 2403–2408; doi:10.1021/ic202380g

data_4328393
_publ_section_title
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 Uranyl Peroxide Oxalate Cage and Core-Shell Clusters Containing 50 and
 120 Uranyl Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2403
_journal_page_last               2408
_journal_paper_doi               10.1021/ic202380g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         K13[(UO2)50(O2)43(OH)4(C2O4)20](H2O)92
_chemical_formula_sum            'C40 K13 O368 U50'
_chemical_formula_weight         18778.20
_chemical_name_common            U50Ox20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   28.152(3)
_cell_length_b                   42.662(5)
_cell_length_c                   40.296(4)
_cell_measurement_reflns_used    16769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      1.33
_cell_volume                     48396(9)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0732
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_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
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_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            194503
_diffrn_reflns_theta_full        22.63
_diffrn_reflns_theta_max         22.63
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    16.869
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.020
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         16769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.598
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                13495
_reflns_number_total             16769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202380g_si_002_1.cif
_cod_data_source_block           cmcm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        48397(9)
_cod_database_code               4328393