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_4303864
_publ_section_title
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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         'Cl H16 O12 Th, 3(Cl O4), H2 O'
_chemical_formula_sum            'Cl4 H18 O25 Th'
_chemical_formula_weight         791.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9008(8)
_cell_length_b                   18.7330(15)
_cell_length_c                   10.9694(9)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.16
_cell_volume                     2026.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 12.6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10212
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.002
_exptl_absorpt_correction_T_max  0.4468
_exptl_absorpt_correction_T_min  0.0144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0016(2)
_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   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2996
_reflns_number_total             5
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901763s_si_001_2.cif
_cod_data_source_block           thclo42m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303864