#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337840
loop_
_publ_author_name
'Babo, Jean-Marie'
'Diefenbach, Kariem'
'Albrecht-Schmitt, Thomas E'
_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            'P8 Rb6 S32 Sb2 U3'
_chemical_formula_weight         2744.09
_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   none
_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                   14.9059(10)
_cell_length_b                   14.9059(10)
_cell_length_c                   44.895(3)
_cell_measurement_temperature    296(2)
_cell_volume                     8638.6(10)
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            7871
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    15.770
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.370
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0304
_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/[σ²(Fo²)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1877
_reflns_number_total             2193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403044x_si_002.cif
_cod_data_source_block           Rb6U3Sb2P8S32
_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               4337840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.6667 0.162382(19) 0.0833 0.02086(11) Uani 1 2 d S
Sb Sb 1.0000 0.0000 -0.038914(14) 0.02055(16) Uani 1 3 d S
Rb Rb 0.76856(6) 0.16357(7) -0.029968(16) 0.0496(2) Uani 1 1 d .
P1 P 0.6667 0.3333 0.02372(5) 0.0172(5) Uani 1 3 d S
P2 P 0.74359(11) -0.16071(11) -0.05452(3) 0.0186(3) Uani 1 1 d .
S1 S 0.79329(11) 0.33382(11) 0.04264(3) 0.0202(3) Uani 1 1 d .
S2 S 0.68875(11) 0.04089(12) 0.04158(3) 0.0244(3) Uani 1 1 d .
S3 S 0.87733(12) -0.15032(12) -0.07194(4) 0.0272(3) Uani 1 1 d .
S4 S 0.78221(12) -0.06073(12) -0.02091(3) 0.0249(3) Uani 1 1 d .
S5 S 0.67090(12) -0.13168(11) -0.08845(3) 0.0257(3) Uani 1 1 d .
S6 S 0.6667 0.3333 -0.02002(6) 0.0315(6) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 U1 S2 87.64(7) . 18_654
S2 U1 S5 72.88(4) . 20_665
S2 U1 S5 77.72(5) 18_654 20_665
S2 U1 S5 77.72(5) . 34
S2 U1 S5 72.89(4) 18_654 34
S5 U1 S5 138.86(6) 20_665 34
S2 U1 S1 139.87(4) . 17_554
S2 U1 S1 91.45(4) 18_654 17_554
S5 U1 S1 67.77(4) 20_665 17_554
S5 U1 S1 139.73(4) 34 17_554
S2 U1 S1 91.45(4) . 3_665
S2 U1 S1 139.88(4) 18_654 3_665
S5 U1 S1 139.73(4) 20_665 3_665
S5 U1 S1 67.77(4) 34 3_665
S1 U1 S1 113.62(6) 17_554 3_665
S2 U1 S1 151.72(4) . 18_654
S2 U1 S1 84.96(4) 18_654 18_654
S5 U1 S1 131.41(4) 20_665 18_654
S5 U1 S1 74.02(4) 34 18_654
S1 U1 S1 67.70(5) 17_554 18_654
S1 U1 S1 77.18(4) 3_665 18_654
S2 U1 S1 84.96(4) . .
S2 U1 S1 151.72(4) 18_654 .
S5 U1 S1 74.02(4) 20_665 .
S5 U1 S1 131.41(4) 34 .
S1 U1 S1 77.17(4) 17_554 .
S1 U1 S1 67.69(5) 3_665 .
S1 U1 S1 113.35(5) 18_654 .
S3 Sb S3 89.43(6) 3_765 2_645
S3 Sb S3 89.42(6) 3_765 .
S3 Sb S3 89.42(6) 2_645 .
S4 Rb S4 59.82(5) 20_665 .
S4 Rb S3 135.93(4) 20_665 12_664
S4 Rb S3 130.27(4) . 12_664
S4 Rb S6 121.14(5) 20_665 .
S4 Rb S6 156.60(4) . .
S3 Rb S6 67.50(5) 12_664 .
S4 Rb S2 57.03(3) 20_665 .
S4 Rb S2 64.47(4) . .
S3 Rb S2 162.27(4) 12_664 .
S6 Rb S2 95.68(5) . .
S4 Rb S2 64.14(4) 20_665 20_665
S4 Rb S2 100.41(4) . 20_665
S3 Rb S2 71.83(4) 12_664 20_665
S6 Rb S2 100.14(3) . 20_665
S2 Rb S2 118.62(4) . 20_665
S4 Rb S5 145.46(4) 20_665 10_544
S4 Rb S5 86.62(4) . 10_544
S3 Rb S5 71.32(4) 12_664 10_544
S6 Rb S5 86.11(4) . 10_544
S2 Rb S5 103.11(4) . 10_544
S2 Rb S5 136.65(4) 20_665 10_544
S4 Rb S3 70.77(4) 20_665 3_765
S4 Rb S3 58.50(3) . 3_765
S3 Rb S3 81.55(4) 12_664 3_765
S6 Rb S3 144.82(4) . 3_765
S2 Rb S3 116.17(4) . 3_765
S2 Rb S3 52.56(3) 20_665 3_765
S5 Rb S3 99.87(4) 10_544 3_765
S4 Rb Rb 114.73(3) 20_665 10_544
S4 Rb Rb 80.35(3) . 10_544
S3 Rb Rb 49.93(3) 12_664 10_544
S6 Rb Rb 115.36(5) . 10_544
S2 Rb Rb 143.14(3) . 10_544
S2 Rb Rb 76.72(3) 20_665 10_544
S5 Rb Rb 62.26(3) 10_544 10_544
S3 Rb Rb 44.04(3) 3_765 10_544
S6 P1 S1 114.27(7) . 3_665
S6 P1 S1 114.27(7) . 2_655
S1 P1 S1 104.28(8) 3_665 2_655
S6 P1 S1 114.27(7) . .
S1 P1 S1 104.27(8) 3_665 .
S1 P1 S1 104.27(8) 2_655 .
S4 P2 S5 113.13(9) . .
S4 P2 S2 112.74(9) . 21_545
S5 P2 S2 106.92(8) . 21_545
S4 P2 S3 108.80(9) . .
S5 P2 S3 107.19(9) . .
S2 P2 S3 107.78(9) 21_545 .
P1 S1 U1 93.96(6) . 2_655
P1 S1 U1 93.68(6) . .
U1 S1 U1 97.78(4) 2_655 .
P2 S2 U1 90.69(6) 20_665 .
P2 S2 Rb 91.86(6) 20_665 .
U1 S2 Rb 113.21(5) . .
P2 S2 Rb 100.48(7) 20_665 21_545
U1 S2 Rb 138.44(5) . 21_545
Rb S2 Rb 106.34(4) . 21_545
P2 S3 Sb 94.98(7) . .
P2 S3 Rb 126.99(7) . 12_654
Sb S3 Rb 136.51(6) . 12_654
P2 S3 Rb 93.06(7) . 2_645
Sb S3 Rb 104.56(5) . 2_645
Rb S3 Rb 86.03(4) 12_654 2_645
P2 S4 Rb 96.96(7) . 21_545
P2 S4 Rb 119.81(7) . .
Rb S4 Rb 113.26(4) 21_545 .
P2 S5 U1 89.50(6) . 21_545
P2 S5 Rb 118.02(7) . 10_544
U1 S5 Rb 148.55(5) 21_545 10_544
P1 S6 Rb 97.19(4) . 3_665
P1 S6 Rb 97.19(4) . 2_655
Rb S6 Rb 118.460(18) 3_665 2_655
P1 S6 Rb 97.19(4) . .
Rb S6 Rb 118.458(18) 3_665 .
Rb S6 Rb 118.457(18) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 S2 2.7382(14) .
U1 S2 2.7382(14) 18_654
U1 S5 2.7911(15) 20_665
U1 S5 2.7911(15) 34
U1 S1 2.9242(14) 17_554
U1 S1 2.9243(14) 3_665
U1 S1 2.9337(14) 18_654
U1 S1 2.9337(14) .
Sb S3 2.5426(16) 3_765
Sb S3 2.5426(16) 2_645
Sb S3 2.5427(16) .
Rb S4 3.4565(17) 20_665
Rb S4 3.4735(17) .
Rb S3 3.5185(16) 12_664
Rb S6 3.5711(9) .
Rb S2 3.5920(17) .
Rb S2 3.6387(17) 20_665
Rb S5 3.7664(17) 10_544
Rb S3 3.8732(19) 3_765
Rb Rb 5.0492(15) 10_544
P1 S6 1.964(3) .
P1 S1 2.0664(17) 3_665
P1 S1 2.0664(17) 2_655
P1 S1 2.0664(17) .
P2 S4 1.993(2) .
P2 S5 2.037(2) .
P2 S2 2.051(2) 21_545
P2 S3 2.074(2) .
S1 U1 2.9243(14) 2_655
S2 P2 2.051(2) 20_665
S2 Rb 3.6387(17) 21_545
S3 Rb 3.5183(16) 12_654
S3 Rb 3.8733(19) 2_645
S4 Rb 3.4565(17) 21_545
S5 U1 2.7911(15) 21_545
S5 Rb 3.7665(17) 10_544
S6 Rb 3.5711(9) 3_665
S6 Rb 3.5711(9) 2_655
