#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179504 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340112.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_4340112
loop_
_publ_author_name
'Cross, Justin N.'
'Villa, Eric M.'
'Darling, Victoria R.'
'Polinski, Matthew J.'
'Lin, Jian'
'Tan, Xiaoyan'
'Kikugawa, Naoki'
'Shatruk, Michael'
'Baumbach, Ryan'
'Albrecht-Schmitt, Thomas E'
_publ_section_title
;
 Straightforward Reductive Routes to Air-Stable Uranium(III) and
 Neptunium(III) Materials.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7455
_journal_page_last               7466
_journal_paper_doi               10.1021/ic500771t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         RbU(III)(SO4)2
_chemical_formula_sum            'O8 Rb S2 U'
_chemical_formula_weight         515.62
_chemical_melting_point          ?
_chemical_name_common            'Rubidium Uranium(III) sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            2
_cell_length_a                   5.377(4)
_cell_length_b                   5.377(4)
_cell_length_c                   13.987(10)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.91
_cell_volume                     350.2(4)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3312
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    30.678
_exptl_absorpt_correction_T_max  0.6376
_exptl_absorpt_correction_T_min  0.1674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    4.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.540
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0498
_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)+(0.0000P)²+7.0882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                176
_reflns_number_total             188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500771t_si_002.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340109--4340117.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4340112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
Rb1 Rb 0.6667 0.3333 0.2500 0.0339(8) Uani 1 12 d S
U1 U 1.0000 0.0000 0.5000 0.0613(7) Uani 1 12 d S
S1 S 0.6667 0.3333 0.5951(4) 0.0267(12) Uani 1 6 d S
O1 O 0.6667 0.3333 0.4910(12) 0.057(6) Uani 1 6 d S
O2 O 0.8137(10) 0.627(2) 0.6291(7) 0.043(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
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
O2 Rb1 O2 129.89(9) 15_656 5_554
O2 Rb1 O2 94.4(2) 15_656 14_556
O2 Rb1 O2 64.2(3) 5_554 14_556
O2 Rb1 O2 64.2(3) 15_656 6_654
O2 Rb1 O2 94.4(2) 5_554 6_654
O2 Rb1 O2 129.89(9) 14_556 6_654
O2 Rb1 O2 129.89(9) 15_656 4_664
O2 Rb1 O2 94.4(2) 5_554 4_664
O2 Rb1 O2 129.89(9) 14_556 4_664
O2 Rb1 O2 94.4(2) 6_654 4_664
O2 Rb1 O2 94.4(2) 15_656 13_666
O2 Rb1 O2 129.89(9) 5_554 13_666
O2 Rb1 O2 94.4(2) 14_556 13_666
O2 Rb1 O2 129.89(9) 6_654 13_666
O2 Rb1 O2 64.2(3) 4_664 13_666
O2 Rb1 O2 173.4(3) 15_656 6_544
O2 Rb1 O2 43.8(3) 5_554 6_544
O2 Rb1 O2 81.0(3) 14_556 6_544
O2 Rb1 O2 115.4(3) 6_654 6_544
O2 Rb1 O2 56.4(3) 4_664 6_544
O2 Rb1 O2 90.6(3) 13_666 6_544
O2 Rb1 O2 43.8(3) 15_656 13_766
O2 Rb1 O2 90.6(3) 5_554 13_766
O2 Rb1 O2 56.4(3) 14_556 13_766
O2 Rb1 O2 81.0(3) 6_654 13_766
O2 Rb1 O2 173.4(3) 4_664 13_766
O2 Rb1 O2 115.4(3) 13_666 13_766
O2 Rb1 O2 129.89(9) 6_544 13_766
O2 Rb1 O2 81.0(3) 15_656 4_764
O2 Rb1 O2 56.4(3) 5_554 4_764
O2 Rb1 O2 90.6(3) 14_556 4_764
O2 Rb1 O2 43.8(3) 6_654 4_764
O2 Rb1 O2 115.4(3) 4_664 4_764
O2 Rb1 O2 173.4(3) 13_666 4_764
O2 Rb1 O2 94.4(2) 6_544 4_764
O2 Rb1 O2 64.2(3) 13_766 4_764
O2 Rb1 O2 115.4(3) 15_656 15_546
O2 Rb1 O2 81.0(3) 5_554 15_546
O2 Rb1 O2 43.8(3) 14_556 15_546
O2 Rb1 O2 173.4(3) 6_654 15_546
O2 Rb1 O2 90.6(3) 4_664 15_546
O2 Rb1 O2 56.4(3) 13_666 15_546
O2 Rb1 O2 64.2(3) 6_544 15_546
O2 Rb1 O2 94.4(2) 13_766 15_546
O2 Rb1 O2 129.89(9) 4_764 15_546
O2 Rb1 O2 56.4(3) 15_656 14_566
O2 Rb1 O2 173.4(3) 5_554 14_566
O2 Rb1 O2 115.4(3) 14_556 14_566
O2 Rb1 O2 90.6(3) 6_654 14_566
O2 Rb1 O2 81.0(3) 4_664 14_566
O2 Rb1 O2 43.8(3) 13_666 14_566
O2 Rb1 O2 129.89(9) 6_544 14_566
O2 Rb1 O2 94.4(2) 13_766 14_566
O2 Rb1 O2 129.89(9) 4_764 14_566
O2 Rb1 O2 94.4(2) 15_546 14_566
O2 Rb1 O2 90.6(3) 15_656 5_564
O2 Rb1 O2 115.4(3) 5_554 5_564
O2 Rb1 O2 173.4(3) 14_556 5_564
O2 Rb1 O2 56.4(3) 6_654 5_564
O2 Rb1 O2 43.8(3) 4_664 5_564
O2 Rb1 O2 81.0(3) 13_666 5_564
O2 Rb1 O2 94.4(2) 6_544 5_564
O2 Rb1 O2 129.89(9) 13_766 5_564
O2 Rb1 O2 94.4(2) 4_764 5_564
O2 Rb1 O2 129.89(9) 15_546 5_564
O2 Rb1 O2 64.2(3) 14_566 5_564
O2 U1 O2 180.000(1) 14_556 2_755
O2 U1 O2 73.7(3) 14_556 15_646
O2 U1 O2 106.3(3) 2_755 15_646
O2 U1 O2 106.3(3) 14_556 3_665
O2 U1 O2 73.7(3) 2_755 3_665
O2 U1 O2 180.0(3) 15_646 3_665
O2 U1 O2 73.7(3) 14_556 13_766
O2 U1 O2 106.3(3) 2_755 13_766
O2 U1 O2 73.7(3) 15_646 13_766
O2 U1 O2 106.3(3) 3_665 13_766
O2 U1 O2 106.3(3) 14_556 1_545
O2 U1 O2 73.7(3) 2_755 1_545
O2 U1 O2 106.3(3) 15_646 1_545
O2 U1 O2 73.7(3) 3_665 1_545
O2 U1 O2 180.000(1) 13_766 1_545
O2 U1 Rb1 39.72(10) 14_556 1_545
O2 U1 Rb1 140.28(10) 2_755 1_545
O2 U1 Rb1 39.72(10) 15_646 1_545
O2 U1 Rb1 140.28(10) 3_665 1_545
O2 U1 Rb1 85.5(2) 13_766 1_545
O2 U1 Rb1 94.5(2) 1_545 1_545
O2 U1 Rb1 140.28(10) 14_556 13_766
O2 U1 Rb1 39.72(10) 2_755 13_766
O2 U1 Rb1 140.28(10) 15_646 13_766
O2 U1 Rb1 39.72(10) 3_665 13_766
O2 U1 Rb1 94.5(2) 13_766 13_766
O2 U1 Rb1 85.5(2) 1_545 13_766
Rb1 U1 Rb1 180.0 1_545 13_766
O2 U1 Rb1 85.5(2) 14_556 1_655
O2 U1 Rb1 94.5(2) 2_755 1_655
O2 U1 Rb1 39.72(10) 15_646 1_655
O2 U1 Rb1 140.28(10) 3_665 1_655
O2 U1 Rb1 39.72(10) 13_766 1_655
O2 U1 Rb1 140.28(10) 1_545 1_655
Rb1 U1 Rb1 70.20(4) 1_545 1_655
Rb1 U1 Rb1 109.80(4) 13_766 1_655
O2 U1 Rb1 94.5(2) 14_556 13_656
O2 U1 Rb1 85.5(2) 2_755 13_656
O2 U1 Rb1 140.28(10) 15_646 13_656
O2 U1 Rb1 39.72(10) 3_665 13_656
O2 U1 Rb1 140.28(10) 13_766 13_656
O2 U1 Rb1 39.72(10) 1_545 13_656
Rb1 U1 Rb1 109.80(4) 1_545 13_656
Rb1 U1 Rb1 70.20(4) 13_766 13_656
Rb1 U1 Rb1 180.0 1_655 13_656
O2 U1 Rb1 39.72(10) 14_556 .
O2 U1 Rb1 140.28(10) 2_755 .
O2 U1 Rb1 85.5(2) 15_646 .
O2 U1 Rb1 94.5(2) 3_665 .
O2 U1 Rb1 39.72(10) 13_766 .
O2 U1 Rb1 140.28(10) 1_545 .
Rb1 U1 Rb1 70.19(4) 1_545 .
Rb1 U1 Rb1 109.81(4) 13_766 .
Rb1 U1 Rb1 70.19(4) 1_655 .
Rb1 U1 Rb1 109.81(4) 13_656 .
O2 U1 Rb1 140.28(10) 14_556 13_756
O2 U1 Rb1 39.72(10) 2_755 13_756
O2 U1 Rb1 94.5(2) 15_646 13_756
O2 U1 Rb1 85.5(2) 3_665 13_756
O2 U1 Rb1 140.28(10) 13_766 13_756
O2 U1 Rb1 39.72(10) 1_545 13_756
Rb1 U1 Rb1 109.81(4) 1_545 13_756
Rb1 U1 Rb1 70.19(4) 13_766 13_756
Rb1 U1 Rb1 109.81(4) 1_655 13_756
Rb1 U1 Rb1 70.19(4) 13_656 13_756
Rb1 U1 Rb1 180.0 . 13_756
O2 S1 O2 109.8(5) . 3_665
O2 S1 O2 109.8(5) . 2_655
O2 S1 O2 109.8(5) 3_665 2_655
O2 S1 O1 109.1(5) . .
O2 S1 O1 109.1(5) 3_665 .
O2 S1 O1 109.1(5) 2_655 .
O2 S1 Rb1 54.9(2) . 13_666
O2 S1 Rb1 125.9(5) 3_665 13_666
O2 S1 Rb1 54.9(2) 2_655 13_666
O1 S1 Rb1 124.92(7) . 13_666
O2 S1 Rb1 54.9(2) . 13_766
O2 S1 Rb1 54.9(2) 3_665 13_766
O2 S1 Rb1 125.9(5) 2_655 13_766
O1 S1 Rb1 124.92(7) . 13_766
Rb1 S1 Rb1 90.49(10) 13_666 13_766
O2 S1 Rb1 125.9(5) . 13_656
O2 S1 Rb1 54.9(2) 3_665 13_656
O2 S1 Rb1 54.9(2) 2_655 13_656
O1 S1 Rb1 124.92(7) . 13_656
Rb1 S1 Rb1 90.49(10) 13_666 13_656
Rb1 S1 Rb1 90.49(10) 13_766 13_656
S1 O1 Rb1 180.000(1) . .
S1 O2 U1 114.7(6) . 1_565
S1 O2 Rb1 103.2(3) . 13_666
U1 O2 Rb1 110.1(2) 1_565 13_666
S1 O2 Rb1 103.2(3) . 13_766
U1 O2 Rb1 110.1(2) 1_565 13_766
Rb1 O2 Rb1 115.3(3) 13_666 13_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O2 3.182(6) 15_656
Rb1 O2 3.182(6) 5_554
Rb1 O2 3.182(6) 14_556
Rb1 O2 3.182(6) 6_654
Rb1 O2 3.182(6) 4_664
Rb1 O2 3.182(6) 13_666
Rb1 O2 3.182(6) 6_544
Rb1 O2 3.182(6) 13_766
Rb1 O2 3.182(6) 4_764
Rb1 O2 3.182(6) 15_546
Rb1 O2 3.182(6) 14_566
Rb1 O2 3.182(6) 5_564
U1 O2 2.504(10) 14_556
U1 O2 2.504(10) 2_755
U1 O2 2.504(10) 15_646
U1 O2 2.504(10) 3_665
U1 O2 2.504(10) 13_766
U1 O2 2.504(10) 1_545
U1 Rb1 4.676(2) 1_545
U1 Rb1 4.676(2) 13_766
U1 Rb1 4.676(2) 1_655
U1 Rb1 4.676(2) 13_656
U1 Rb1 4.676(2) 13_756
S1 O2 1.450(10) .
S1 O2 1.450(9) 3_665
S1 O2 1.450(10) 2_655
S1 O1 1.456(18) .
S1 Rb1 3.786(4) 13_666
S1 Rb1 3.786(4) 13_766
S1 Rb1 3.786(4) 13_656
O2 U1 2.504(10) 1_565
O2 Rb1 3.182(6) 13_666
O2 Rb1 3.182(6) 13_766
