New thorium(iv)-arsonates with a [Th8O13](6+) octanuclear core.
Qian, Xiang-Ying; Zhou, Tian-Hua; Mao, Jiang-Gao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13573–13580; doi:10.1039/c5dt01370d

data_7035457
_publ_section_title
;
 New thorium(iv)-arsonates with a [Th8O13](6+) octanuclear core.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13573
_journal_page_last               13580
_journal_paper_doi               10.1039/c5dt01370d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C72 H117 As12 O104.5 S12 Th8'
_chemical_formula_weight         5794.74
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   42.15310(10)
_cell_length_b                   42.15310(10)
_cell_length_c                   42.15310(10)
_cell_measurement_reflns_used    14713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1008
_cell_measurement_theta_min      3.3127
_cell_volume                     74901.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'CCD \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28541
_diffrn_reflns_theta_full        74.26
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    24.639
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             43088
_exptl_crystal_size_max          0.2242
_exptl_crystal_size_mid          0.2078
_exptl_crystal_size_min          0.1845
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0000057(4)
_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   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+4600.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                5297
_reflns_number_total             6130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01370d2.cif
_cod_data_source_block           C72H117As12O104.50S12Th8
_cod_depositor_comments
'Adding full bibliography for 7035455--7035457.cif.'
_cod_original_sg_symbol_H-M      Ia-3d
_cod_original_formula_sum        'C72 H117 As12 O104.50 S12 Th8'
_cod_database_code               7035457