The crystal chemistry of four thorium sulfates
Albrecht, Amanda J.; Sigmon, Ginger E.; Moore-Shay, Laura; Wei, Rebecca; Dawes, Colleen; Szymanowski, Jennifer; Burns, Peter C.; Journal of Solid State Chemistry 184 (2011) 1591–1597; doi:10.1016/j.jssc.2011.04.024

data_1563212
_publ_section_title
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 The crystal chemistry of four thorium sulfates
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1591
_journal_page_last               1597
_journal_paper_doi               10.1016/j.jssc.2011.04.024
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'Th4+, (SO4)2-, (OH)-, H2O'
_chemical_formula_sum            'H18 O38 S7 Th4'
_chemical_formula_weight         1778.720
_chemical_name_systematic
; 
Thorium Sulfate Hydroxide Hydrate 
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   notdet
_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                   18.2127(9)
_cell_length_b                   11.1669(5)
_cell_length_c                   14.4705(7)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.06
_cell_measurement_theta_min      2.56
_cell_volume                     2943.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'CrystalMaker v 2.3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57974
_diffrn_reflns_theta_full        34.52
_diffrn_reflns_theta_max         34.52
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    20.790
_exptl_absorpt_correction_T_max  0.3310
_exptl_absorpt_correction_T_min  0.1655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.691
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0236P)^2^+13.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                5278
_reflns_number_total             6405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1591.cif
_cod_data_source_block           ths4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1563212