Thorium(IV)-Selenate Clusters Containing an Octanuclear Th(IV) Hydroxide/Oxide Core
Karah E. Knope; Monica Vasiliu; David A. Dixon; L. Soderholm; Inorganic Chemistry 51 (2012) 4239–4249; doi:10.1021/ic202706s

data_4328817
_publ_contact_author_address
;
Chemical Sciences and Engineering Division
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439
;
_publ_contact_author_email       ls@anl.gov
_publ_contact_author_name        'L. Soderholm'
_publ_contact_author_phone       630-252-4364
_publ_section_title
;
 Thorium(IV)-Selenate Clusters Containing an Octanuclear Th(IV)
 Hydroxide/Oxide Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4239
_journal_page_last               4249
_journal_paper_doi               10.1021/ic202706s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'H50 O73 Se10 Th9, n(H2O)'
_chemical_formula_sum            'H50 O73 Se10 Th9'
_chemical_formula_weight         4096.36
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.6497(15)
_cell_length_b                   18.6497(15)
_cell_length_c                   12.7881(10)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.25
_cell_volume                     4447.8(6)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    19.178
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_description       'rectangular block'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6767
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_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0808P)^2^+102.3905P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_code               4328817