A6U3Sb2P8S32 (A = Rb, Cs): Quinary Uranium(IV) Thiophosphates Containing the [Sb(PS4)3](6-) Anion.
Babo, Jean-Marie; Diefenbach, Kariem; Albrecht-Schmitt, Thomas E; Inorganic chemistry 53 (2014) 3540–; doi:10.1021/ic403044x

data_4337841
_publ_section_title
;
 A6U3Sb2P8S32 (A = Rb, Cs): Quinary Uranium(IV) Thiophosphates Containing
 the [Sb(PS4)3](6-) Anion.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3540
_journal_paper_doi               10.1021/ic403044x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Cs6 P8 S32 Sb2 U3'
_chemical_formula_weight         3028.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   constr
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.9846(13)
_cell_length_b                   14.9846(13)
_cell_length_c                   46.139(4)
_cell_measurement_temperature    296(2)
_cell_volume                     8972.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8310
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    13.932
_exptl_absorpt_correction_T_max  0.6339
_exptl_absorpt_correction_T_min  0.2494
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_density_diffrn    3.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8040
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.135
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1388
_reflns_number_total             1630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403044x_si_002.cif
_cod_data_source_block           Cs6U3Sb2P8S32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337840--4337841.cif.
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4337841