#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305441.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_4305441
loop_
_publ_author_name
'Jiyong Yao'
'Daniel M. Wells'
'George H. Chan'
'Hui-Yi Zeng'
'Donald E. Ellis'
'Richard P. Van Duyne'
'James A. Ibers'
_publ_contact_author_address
;
        Department of Chemistry
        Northwestern University
        2145 Sheridan Road
        Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '+1 847 491 2976'
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       '+1 847 491 5449'
_publ_section_title
;
Syntheses, Structures, Physical Properties, and Electronic Properties of
Some AMUQ3 Compounds (A = Alkali Metal, M = Cu or Ag, Q = S or Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6873
_journal_page_last               6879
_journal_paper_doi               10.1021/ic800424t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ag Rb Se3 U'
_chemical_formula_weight         668.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2060(5)
_cell_length_b                   14.9188(17)
_cell_length_c                   10.8140(12)
_cell_measurement_temperature    153(2)
_cell_volume                     678.56(13)
_computing_cell_refinement       'SMART Version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART Version 5.054 (Bruker, 2000)'
_computing_data_reduction        'Saint-Plus Version 6.45a (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker, 2005'
_computing_publication_material  'SHELXTL (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2003)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '0.3°ω scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4028
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.805
_exptl_absorpt_correction_T_max  0.74209
_exptl_absorpt_correction_T_min  0.05891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.006
_refine_diff_density_max         4.374
_refine_diff_density_min         -3.082
_refine_diff_density_rms         0.632
_refine_ls_extinction_coef       0.00013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0260
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                470
_reflns_number_total             511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800424t-file012_7.cif
_cod_data_source_block           RbAgUSe3
_cod_database_code               4305441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb 0.0000 0.74604(7) 0.2500 0.0119(3) Uani 1 4 d S . .
U U 0.0000 0.0000 0.0000 0.00571(18) Uani 1 4 d S . .
Ag Ag 0.0000 0.45827(6) 0.2500 0.0095(2) Uani 1 4 d S . .
Se1 Se 0.0000 0.06557(8) 0.2500 0.0068(3) Uani 1 4 d S . .
Se2 Se 0.0000 0.37264(5) 0.04137(7) 0.0072(2) 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
Se Se -0.0929 2.2259 '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'
Ag Ag -0.8971 1.1015 '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
_geom_angle_publ_flag
Se1 Rb Se1 75.98(3) 5_455 5 ?
Se1 Rb Se2 67.289(19) 5_455 9_565 ?
Se1 Rb Se2 67.289(19) 5 9_565 ?
Se1 Rb Se2 67.289(19) 5_455 2_565 ?
Se1 Rb Se2 67.289(19) 5 2_565 ?
Se2 Rb Se2 121.33(4) 9_565 2_565 ?
Se1 Rb Se2 140.309(18) 5_455 14_556 ?
Se1 Rb Se2 93.074(15) 5 14_556 ?
Se2 Rb Se2 143.099(11) 9_565 14_556 ?
Se2 Rb Se2 73.262(18) 2_565 14_556 ?
Se1 Rb Se2 93.075(15) 5_455 14_456 ?
Se1 Rb Se2 140.309(17) 5 14_456 ?
Se2 Rb Se2 143.099(11) 9_565 14_456 ?
Se2 Rb Se2 73.262(18) 2_565 14_456 ?
Se2 Rb Se2 71.11(2) 14_556 14_456 ?
Se1 Rb Se2 93.074(15) 5_455 5_455 ?
Se1 Rb Se2 140.309(17) 5 5_455 ?
Se2 Rb Se2 73.262(18) 9_565 5_455 ?
Se2 Rb Se2 143.099(11) 2_565 5_455 ?
Se2 Rb Se2 117.04(4) 14_556 5_455 ?
Se2 Rb Se2 77.19(3) 14_456 5_455 ?
Se1 Rb Se2 140.309(17) 5_455 5 ?
Se1 Rb Se2 93.074(15) 5 5 ?
Se2 Rb Se2 73.262(18) 9_565 5 ?
Se2 Rb Se2 143.099(11) 2_565 5 ?
Se2 Rb Se2 77.19(3) 14_556 5 ?
Se2 Rb Se2 117.04(4) 14_456 5 ?
Se2 Rb Se2 71.11(2) 5_455 5 ?
Se1 Rb Ag 175.60(3) 5_455 5 ?
Se1 Rb Ag 108.416(16) 5 5 ?
Se2 Rb Ag 114.085(15) 9_565 5 ?
Se2 Rb Ag 114.085(14) 2_565 5 ?
Se2 Rb Ag 40.823(15) 14_556 5 ?
Se2 Rb Ag 83.49(2) 14_456 5 ?
Se2 Rb Ag 83.49(2) 5_455 5 ?
Se2 Rb Ag 40.823(15) 5 5 ?
Se1 Rb Ag 108.416(16) 5_455 5_455 ?
Se1 Rb Ag 175.60(3) 5 5_455 ?
Se2 Rb Ag 114.085(15) 9_565 5_455 ?
Se2 Rb Ag 114.085(14) 2_565 5_455 ?
Se2 Rb Ag 83.49(2) 14_556 5_455 ?
Se2 Rb Ag 40.823(15) 14_456 5_455 ?
Se2 Rb Ag 40.823(15) 5_455 5_455 ?
Se2 Rb Ag 83.49(2) 5 5_455 ?
Ag Rb Ag 67.18(2) 5 5_455 ?
Se1 Rb Rb 52.007(17) 5_455 1_455 ?
Se1 Rb Rb 127.992(17) 5 1_455 ?
Se2 Rb Rb 90.0 9_565 1_455 ?
Se2 Rb Rb 90.0 2_565 1_455 ?
Se2 Rb Rb 125.555(10) 14_556 1_455 ?
Se2 Rb Rb 54.446(10) 14_456 1_455 ?
Se2 Rb Rb 54.446(10) 5_455 1_455 ?
Se2 Rb Rb 125.555(10) 5 1_455 ?
Ag Rb Rb 123.592(12) 5 1_455 ?
Ag Rb Rb 56.409(13) 5_455 1_455 ?
Se1 Rb Rb 127.992(17) 5_455 1_655 ?
Se1 Rb Rb 52.007(17) 5 1_655 ?
Se2 Rb Rb 90.0 9_565 1_655 ?
Se2 Rb Rb 90.0 2_565 1_655 ?
Se2 Rb Rb 54.446(10) 14_556 1_655 ?
Se2 Rb Rb 125.555(10) 14_456 1_655 ?
Se2 Rb Rb 125.555(10) 5_455 1_655 ?
Se2 Rb Rb 54.446(10) 5 1_655 ?
Ag Rb Rb 56.409(12) 5 1_655 ?
Ag Rb Rb 123.592(13) 5_455 1_655 ?
Rb Rb Rb 180.0 1_455 1_655 ?
Se2 U Se2 180.00(2) 13 5_445 ?
Se2 U Se2 94.27(2) 13 13_455 ?
Se2 U Se2 85.73(2) 5_445 13_455 ?
Se2 U Se2 85.73(2) 13 5_545 ?
Se2 U Se2 94.27(2) 5_445 5_545 ?
Se2 U Se2 180.00(2) 13_455 5_545 ?
Se2 U Se1 94.51(2) 13 9 ?
Se2 U Se1 85.49(2) 5_445 9 ?
Se2 U Se1 94.51(2) 13_455 9 ?
Se2 U Se1 85.49(2) 5_545 9 ?
Se2 U Se1 85.49(2) 13 . ?
Se2 U Se1 94.51(2) 5_445 . ?
Se2 U Se1 85.49(2) 13_455 . ?
Se2 U Se1 94.51(2) 5_545 . ?
Se1 U Se1 180.0 9 . ?
Se2 U Ag 101.729(18) 13 13_455 ?
Se2 U Ag 78.271(18) 5_445 13_455 ?
Se2 U Ag 46.981(18) 13_455 13_455 ?
Se2 U Ag 133.019(18) 5_545 13_455 ?
Se1 U Ag 47.978(15) 9 13_455 ?
Se1 U Ag 132.022(15) . 13_455 ?
Se2 U Ag 78.271(18) 13 5_545 ?
Se2 U Ag 101.729(18) 5_445 5_545 ?
Se2 U Ag 133.019(18) 13_455 5_545 ?
Se2 U Ag 46.981(18) 5_545 5_545 ?
Se1 U Ag 132.023(15) 9 5_545 ?
Se1 U Ag 47.978(15) . 5_545 ?
Ag U Ag 180.00(3) 13_455 5_545 ?
Se2 U Ag 46.981(18) 13 13 ?
Se2 U Ag 133.019(18) 5_445 13 ?
Se2 U Ag 101.729(18) 13_455 13 ?
Se2 U Ag 78.271(18) 5_545 13 ?
Se1 U Ag 47.978(15) 9 13 ?
Se1 U Ag 132.022(15) . 13 ?
Ag U Ag 74.328(10) 13_455 13 ?
Ag U Ag 105.672(10) 5_545 13 ?
Se2 U Ag 133.019(18) 13 5_445 ?
Se2 U Ag 46.981(18) 5_445 5_445 ?
Se2 U Ag 78.271(18) 13_455 5_445 ?
Se2 U Ag 101.729(18) 5_545 5_445 ?
Se1 U Ag 132.022(15) 9 5_445 ?
Se1 U Ag 47.978(15) . 5_445 ?
Ag U Ag 105.672(10) 13_455 5_445 ?
Ag U Ag 74.328(10) 5_545 5_445 ?
Ag U Ag 180.00(3) 13 5_445 ?
Se2 U Rb 129.020(14) 13 1_545 ?
Se2 U Rb 50.980(14) 5_445 1_545 ?
Se2 U Rb 129.020(14) 13_455 1_545 ?
Se2 U Rb 50.980(14) 5_545 1_545 ?
Se1 U Rb 105.62(2) 9 1_545 ?
Se1 U Rb 74.38(2) . 1_545 ?
Ag U Rb 126.629(14) 13_455 1_545 ?
Ag U Rb 53.371(14) 5_545 1_545 ?
Ag U Rb 126.629(14) 13 1_545 ?
Ag U Rb 53.371(14) 5_445 1_545 ?
Se2 U Rb 50.980(14) 13 9_565 ?
Se2 U Rb 129.020(14) 5_445 9_565 ?
Se2 U Rb 50.980(14) 13_455 9_565 ?
Se2 U Rb 129.020(14) 5_545 9_565 ?
Se1 U Rb 74.38(2) 9 9_565 ?
Se1 U Rb 105.62(2) . 9_565 ?
Ag U Rb 53.371(14) 13_455 9_565 ?
Ag U Rb 126.629(14) 5_545 9_565 ?
Ag U Rb 53.371(14) 13 9_565 ?
Ag U Rb 126.629(14) 5_445 9_565 ?
Rb U Rb 180.000(16) 1_545 9_565 ?
Se2 Ag Se2 120.96(5) 10_556 . ?
Se2 Ag Se1 107.363(13) 10_556 5 ?
Se2 Ag Se1 107.363(13) . 5 ?
Se2 Ag Se1 107.363(13) 10_556 5_455 ?
Se2 Ag Se1 107.363(13) . 5_455 ?
Se1 Ag Se1 105.45(5) 5 5_455 ?
Se2 Ag U 54.008(12) 10_556 6 ?
Se2 Ag U 139.808(15) . 6 ?
Se1 Ag U 53.914(9) 5 6 ?
Se1 Ag U 111.86(2) 5_455 6 ?
Se2 Ag U 139.808(15) 10_556 5_455 ?
Se2 Ag U 54.009(12) . 5_455 ?
Se1 Ag U 111.86(2) 5 5_455 ?
Se1 Ag U 53.914(9) 5_455 5_455 ?
U Ag U 159.40(3) 6 5_455 ?
Se2 Ag U 139.808(15) 10_556 5 ?
Se2 Ag U 54.009(13) . 5 ?
Se1 Ag U 53.914(9) 5 5 ?
Se1 Ag U 111.86(2) 5_455 5 ?
U Ag U 101.899(11) 6 5 ?
U Ag U 74.328(10) 5_455 5 ?
Se2 Ag U 54.008(13) 10_556 6_455 ?
Se2 Ag U 139.808(15) . 6_455 ?
Se1 Ag U 111.86(2) 5 6_455 ?
Se1 Ag U 53.914(9) 5_455 6_455 ?
U Ag U 74.328(10) 6 6_455 ?
U Ag U 101.899(11) 5_455 6_455 ?
U Ag U 159.40(3) 5 6_455 ?
Se2 Ag Rb 65.77(2) 10_556 5_445 ?
Se2 Ag Rb 65.77(2) . 5_445 ?
Se1 Ag Rb 160.87(3) 5 5_445 ?
Se1 Ag Rb 93.68(2) 5_455 5_445 ?
U Ag Rb 118.893(16) 6 5_445 ?
U Ag Rb 79.323(11) 5_455 5_445 ?
U Ag Rb 118.893(16) 5 5_445 ?
U Ag Rb 79.323(11) 6_455 5_445 ?
Se2 Ag Rb 65.77(2) 10_556 5_545 ?
Se2 Ag Rb 65.77(2) . 5_545 ?
Se1 Ag Rb 93.68(2) 5 5_545 ?
Se1 Ag Rb 160.87(3) 5_455 5_545 ?
U Ag Rb 79.323(11) 6 5_545 ?
U Ag Rb 118.893(16) 5_455 5_545 ?
U Ag Rb 79.323(11) 5 5_545 ?
U Ag Rb 118.893(16) 6_455 5_545 ?
Rb Ag Rb 67.18(2) 5_445 5_545 ?
Se2 Ag Rb 119.52(2) 10_556 . ?
Se2 Ag Rb 119.52(2) . . ?
Se1 Ag Rb 52.72(2) 5 . ?
Se1 Ag Rb 52.72(2) 5_455 . ?
U Ag Rb 79.699(14) 6 . ?
U Ag Rb 79.699(14) 5_455 . ?
U Ag Rb 79.699(14) 5 . ?
U Ag Rb 79.699(14) 6_455 . ?
Rb Ag Rb 146.408(12) 5_445 . ?
Rb Ag Rb 146.408(12) 5_545 . ?
Ag Se1 Ag 105.45(5) 5_445 5_545 ?
Ag Se1 U 78.108(18) 5_445 . ?
Ag Se1 U 78.108(18) 5_545 . ?
Ag Se1 U 78.108(18) 5_445 2 ?
Ag Se1 U 78.108(18) 5_545 2 ?
U Se1 U 140.22(4) . 2 ?
Ag Se1 Rb 165.27(4) 5_445 5_545 ?
Ag Se1 Rb 89.28(2) 5_545 5_545 ?
U Se1 Rb 105.554(14) . 5_545 ?
U Se1 Rb 105.554(14) 2 5_545 ?
Ag Se1 Rb 89.28(2) 5_445 5_445 ?
Ag Se1 Rb 165.27(4) 5_545 5_445 ?
U Se1 Rb 105.554(14) . 5_445 ?
U Se1 Rb 105.554(14) 2 5_445 ?
Rb Se1 Rb 75.99(3) 5_545 5_445 ?
Ag Se2 U 79.01(2) . 5 ?
Ag Se2 U 79.01(2) . 5_455 ?
U Se2 U 94.27(2) 5 5_455 ?
Ag Se2 Rb 179.81(4) . 9_565 ?
U Se2 Rb 100.86(2) 5 9_565 ?
U Se2 Rb 100.86(2) 5_455 9_565 ?
Ag Se2 Rb 73.41(3) . 5_545 ?
U Se2 Rb 90.968(16) 5 5_545 ?
U Se2 Rb 150.37(3) 5_455 5_545 ?
Rb Se2 Rb 106.739(18) 9_565 5_545 ?
Ag Se2 Rb 73.41(3) . 5_445 ?
U Se2 Rb 150.37(3) 5 5_445 ?
U Se2 Rb 90.968(16) 5_455 5_445 ?
Rb Se2 Rb 106.739(18) 9_565 5_445 ?
Rb Se2 Rb 71.11(2) 5_545 5_445 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb Se1 3.4164(13) 5_455 ?
Rb Se1 3.4164(13) 5 ?
Rb Se2 3.6143(10) 9_565 ?
Rb Se2 3.6143(10) 2_565 ?
Rb Se2 3.6166(9) 14_556 ?
Rb Se2 3.6166(9) 14_456 ?
Rb Se2 3.6166(9) 5_455 ?
Rb Se2 3.6166(9) 5 ?
Rb Ag 3.8010(12) 5 ?
Rb Ag 3.8010(12) 5_455 ?
Rb Rb 4.2060(5) 1_455 ?
Rb Rb 4.2060(5) 1_655 ?
U Se2 2.8693(6) 13 ?
U Se2 2.8693(6) 5_445 ?
U Se2 2.8693(6) 13_455 ?
U Se2 2.8693(6) 5_545 ?
U Se1 2.8750(5) 9 ?
U Se1 2.8750(5) . ?
U Ag 3.4812(3) 13_455 ?
U Ag 3.4812(3) 5_545 ?
U Ag 3.4812(3) 13 ?
U Ag 3.4812(3) 5_445 ?
U Rb 4.6544(10) 1_545 ?
U Rb 4.6544(10) 9_565 ?
Ag Se2 2.5927(9) 10_556 ?
Ag Se2 2.5928(9) . ?
Ag Se1 2.6429(9) 5 ?
Ag Se1 2.6429(8) 5_455 ?
Ag U 3.4812(3) 6 ?
Ag U 3.4812(3) 5_455 ?
Ag U 3.4812(3) 5 ?
Ag U 3.4812(3) 6_455 ?
Ag Rb 3.8010(12) 5_445 ?
Ag Rb 3.8010(12) 5_545 ?
Se1 Ag 2.6429(8) 5_445 ?
Se1 Ag 2.6429(8) 5_545 ?
Se1 U 2.8750(5) 2 ?
Se1 Rb 3.4164(13) 5_545 ?
Se1 Rb 3.4164(13) 5_445 ?
Se2 U 2.8693(6) 5 ?
Se2 U 2.8693(6) 5_455 ?
Se2 Rb 3.6142(10) 9_565 ?
Se2 Rb 3.6166(9) 5_545 ?
Se2 Rb 3.6166(9) 5_445 ?
