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_7035456
_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_absolute_configuration ad
_chemical_formula_sum            'C72 H65 As12 O78.5 S12 Th8'
_chemical_formula_weight         5326.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   15.9090(2)
_cell_length_b                   26.1828(4)
_cell_length_c                   30.3819(6)
_cell_measurement_reflns_used    19578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3591
_cell_measurement_theta_min      3.2478
_cell_volume                     12655.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42451
_diffrn_reflns_theta_full        76.55
_diffrn_reflns_theta_max         76.55
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    36.206
_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    2.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             9732
_exptl_crystal_size_max          0.1056
_exptl_crystal_size_mid          0.0722
_exptl_crystal_size_min          0.0147
_platon_squeeze_details
;
;
_refine_diff_density_max         4.265
_refine_diff_density_min         -6.038
_refine_diff_density_rms         0.381
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.334(7)
_refine_ls_extinction_coef       0.000054(5)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1623
_refine_ls_number_reflns         23080
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+92.6121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                19691
_reflns_number_total             23080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01370d2.cif
_cod_data_source_block           C72H65As12O78.50S12Th8
_cod_depositor_comments
'Adding full bibliography for 7035455--7035457.cif.'
_cod_original_formula_sum        'C72 H65 As12 O78.50 S12 Th8'
_cod_database_code               7035456