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_7035455
_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 H108 As12 O100 S12 Th8'
_chemical_formula_weight         5713.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                109.253(2)
_cell_angle_beta                 109.589(2)
_cell_angle_gamma                100.914(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1529(3)
_cell_length_b                   15.9528(4)
_cell_length_c                   18.0296(3)
_cell_measurement_reflns_used    38268
_cell_measurement_temperature    90.0(9)
_cell_measurement_theta_max      74.4147
_cell_measurement_theta_min      3.1142
_cell_volume                     3649.43(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(9)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61165
_diffrn_reflns_theta_full        74.58
_diffrn_reflns_theta_max         74.58
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    31.568
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.127
_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    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.2686
_exptl_crystal_size_mid          0.0706
_exptl_crystal_size_min          0.0541
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.000090(6)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         14682
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+23.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                13881
_reflns_number_total             14682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01370d2.cif
_cod_data_source_block           C72H108As12O100S12Th8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035455--7035457.cif.
;
_cod_original_cell_volume        3649.43(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7035455