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_4328818
_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         'H38 O59 Se8 Th8, 7.5(H2O)'
_chemical_formula_sum            'H52 O66.5 Se8 Th8'
_chemical_formula_weight         3604.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.3200(10)
_cell_angle_beta                 94.9890(10)
_cell_angle_gamma                109.7880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2227(6)
_cell_length_b                   13.1858(9)
_cell_length_c                   25.1444(17)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      4.44
_cell_volume                     2825.9(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker ApexII 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
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49686
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    26.262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.236
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.752
_refine_diff_density_min         -2.811
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         20858
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                14995
_reflns_number_total             20858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202706s_si_002_2.cif
_cod_data_source_block           H52O66.5Se8Th8
_cod_original_formula_sum        'H52 O66.50 Se8 Th8'
_cod_database_code               4328818