Hydration and Hydrolysis of Thorium(IV) in Aqueous Solution and the Structures of Two Crystalline Thorium(IV) Hydrates
Natallia Torapava; Ingmar Persson; Lars Eriksson; Daniel Lundberg; Inorganic Chemistry 48 (2009) 11712–11723; doi:10.1021/ic901763s

data_4303863
_publ_section_title
;
Hydration and Hydrolysis of Thorium(IV) in Aqueous Solution and the
Structures of Two Crystalline Thorium(IV) Hydrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11712
_journal_page_last               11723
_journal_paper_doi               10.1021/ic901763s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C6 H6 F18 O21 S6 Th, C3 H12 F9 O15 S3 Th, H5 O2'
_chemical_formula_sum            'C9 H23 F27 O38 S9 Th2'
_chemical_formula_weight         2003.89
_chemical_name_systematic
; 
 ? 
;
_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                 92.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7184(10)
_cell_length_b                   13.8142(11)
_cell_length_c                   32.283(3)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.19
_cell_volume                     5220.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 12.6
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Smart 1k CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.3481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12472
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.247
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.922
_refine_diff_density_min         -4.149
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00148(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     1116
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                3996
_reflns_number_total             8731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901763s_si_001_1.cif
_cod_data_source_block           ThTRIF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303863