#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314706.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_4314706
loop_
_publ_author_name
'Hua-Gang Yao'
'Peng Zhou'
'Shou-Hua Ji'
'Ren-Chun Zhang'
'Min Ji'
'Yong-Lin An'
'Gui-Ling Ning'
_publ_section_title
;
 Syntheses and Characterization of a Series of Silver-Thioantimonates(III)
 and Thioarsenates(III) Containing Two Types of Silver-Sulfur Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1186
_journal_page_last               1190
_journal_paper_doi               10.1021/ic902084u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ag9 Rb3 S12 Sb4'
_chemical_formula_weight         2098.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   10.9396(3)
_cell_length_b                   10.9396(3)
_cell_length_c                   11.6137(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1389.87(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3093
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    16.117
_exptl_absorpt_correction_T_max  0.201
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_density_diffrn    5.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0474
_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+49.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                614
_reflns_number_total             640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902084u_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        Ag9Rb3S12Sb4
_cod_database_code               4314706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.38779(9) 0.12859(9) 0.0000 0.0285(5) Uani 1 2 d S . .
Rb1 Rb 0.5000 0.5000 0.5000 0.0285(8) Uani 1 8 d S . .
Rb2 Rb 0.5000 0.5000 0.1748(2) 0.0282(6) Uani 1 4 d S . .
Ag2 Ag 0.67454(12) 0.16576(10) 0.16443(10) 0.0495(6) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.0000 0.2500 0.0314(9) Uani 0.50 4 d SP . .
S2 S 0.3160(3) 0.3366(3) 0.0000 0.0242(9) Uani 1 2 d S . .
S1 S 0.2634(3) 0.0541(3) 0.1588(3) 0.0303(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ag Ag -0.8971 1.1015 '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'
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
S2 Sb1 S1 97.71(9) . 10 ?
S2 Sb1 S1 97.71(9) . . ?
S1 Sb1 S1 98.60(15) 10 . ?
S1 Rb1 S1 106.39(5) 5 15 ?
S1 Rb1 S1 180.0 5 13 ?
S1 Rb1 S1 73.61(5) 15 13 ?
S1 Rb1 S1 73.61(5) 5 7 ?
S1 Rb1 S1 180.0 15 7 ?
S1 Rb1 S1 106.39(5) 13 7 ?
S1 Rb1 S1 64.18(10) 5 14 ?
S1 Rb1 S1 73.61(5) 15 14 ?
S1 Rb1 S1 115.82(10) 13 14 ?
S1 Rb1 S1 106.39(5) 7 14 ?
S1 Rb1 S1 73.61(5) 5 8 ?
S1 Rb1 S1 64.18(10) 15 8 ?
S1 Rb1 S1 106.39(5) 13 8 ?
S1 Rb1 S1 115.82(10) 7 8 ?
S1 Rb1 S1 106.39(5) 14 8 ?
S1 Rb1 S1 106.39(5) 5 16 ?
S1 Rb1 S1 115.82(10) 15 16 ?
S1 Rb1 S1 73.61(5) 13 16 ?
S1 Rb1 S1 64.18(10) 7 16 ?
S1 Rb1 S1 73.61(5) 14 16 ?
S1 Rb1 S1 180.0 8 16 ?
S1 Rb1 S1 115.82(10) 5 6 ?
S1 Rb1 S1 106.39(5) 15 6 ?
S1 Rb1 S1 64.18(10) 13 6 ?
S1 Rb1 S1 73.61(5) 7 6 ?
S1 Rb1 S1 180.0 14 6 ?
S1 Rb1 S1 73.61(5) 8 6 ?
S1 Rb1 S1 106.39(5) 16 6 ?
S1 Rb1 Rb2 122.09(5) 5 . ?
S1 Rb1 Rb2 57.91(5) 15 . ?
S1 Rb1 Rb2 57.91(5) 13 . ?
S1 Rb1 Rb2 122.09(5) 7 . ?
S1 Rb1 Rb2 57.91(5) 14 . ?
S1 Rb1 Rb2 122.09(5) 8 . ?
S1 Rb1 Rb2 57.91(5) 16 . ?
S1 Rb1 Rb2 122.09(5) 6 . ?
S1 Rb1 Rb2 57.91(5) 5 9_666 ?
S1 Rb1 Rb2 122.09(5) 15 9_666 ?
S1 Rb1 Rb2 122.09(5) 13 9_666 ?
S1 Rb1 Rb2 57.91(5) 7 9_666 ?
S1 Rb1 Rb2 122.09(5) 14 9_666 ?
S1 Rb1 Rb2 57.91(5) 8 9_666 ?
S1 Rb1 Rb2 122.09(5) 16 9_666 ?
S1 Rb1 Rb2 57.91(5) 6 9_666 ?
Rb2 Rb1 Rb2 180.0 . 9_666 ?
S2 Rb2 S2 68.75(5) . 3_655 ?
S2 Rb2 S2 105.97(10) . 9_665 ?
S2 Rb2 S2 68.75(5) 3_655 9_665 ?
S2 Rb2 S2 68.75(5) . 11_565 ?
S2 Rb2 S2 105.97(10) 3_655 11_565 ?
S2 Rb2 S2 68.75(5) 9_665 11_565 ?
S2 Rb2 S1 155.29(8) . 14 ?
S2 Rb2 S1 89.82(7) 3_655 14 ?
S2 Rb2 S1 75.68(7) 9_665 14 ?
S2 Rb2 S1 131.63(8) 11_565 14 ?
S2 Rb2 S1 131.63(8) . 16 ?
S2 Rb2 S1 155.29(8) 3_655 16 ?
S2 Rb2 S1 89.82(7) 9_665 16 ?
S2 Rb2 S1 75.68(7) 11_565 16 ?
S1 Rb2 S1 72.45(6) 14 16 ?
S2 Rb2 S1 89.82(7) . 15 ?
S2 Rb2 S1 75.68(7) 3_655 15 ?
S2 Rb2 S1 131.63(8) 9_665 15 ?
S2 Rb2 S1 155.29(8) 11_565 15 ?
S1 Rb2 S1 72.45(6) 14 15 ?
S1 Rb2 S1 113.38(12) 16 15 ?
S2 Rb2 S1 75.68(7) . 13 ?
S2 Rb2 S1 131.63(8) 3_655 13 ?
S2 Rb2 S1 155.29(8) 9_665 13 ?
S2 Rb2 S1 89.82(7) 11_565 13 ?
S1 Rb2 S1 113.38(12) 14 13 ?
S1 Rb2 S1 72.45(6) 16 13 ?
S1 Rb2 S1 72.45(6) 15 13 ?
S2 Rb2 Rb1 127.01(5) . . ?
S2 Rb2 Rb1 127.01(5) 3_655 . ?
S2 Rb2 Rb1 127.01(5) 9_665 . ?
S2 Rb2 Rb1 127.01(5) 11_565 . ?
S1 Rb2 Rb1 56.69(6) 14 . ?
S1 Rb2 Rb1 56.69(6) 16 . ?
S1 Rb2 Rb1 56.69(6) 15 . ?
S1 Rb2 Rb1 56.69(6) 13 . ?
S2 Rb2 Rb2 52.99(5) . 9_665 ?
S2 Rb2 Rb2 52.99(5) 3_655 9_665 ?
S2 Rb2 Rb2 52.99(5) 9_665 9_665 ?
S2 Rb2 Rb2 52.99(5) 11_565 9_665 ?
S1 Rb2 Rb2 123.31(6) 14 9_665 ?
S1 Rb2 Rb2 123.31(6) 16 9_665 ?
S1 Rb2 Rb2 123.31(6) 15 9_665 ?
S1 Rb2 Rb2 123.31(6) 13 9_665 ?
Rb1 Rb2 Rb2 180.0 . 9_665 ?
S2 Rb2 Ag2 139.18(8) . 3_655 ?
S2 Rb2 Ag2 77.81(6) 3_655 3_655 ?
S2 Rb2 Ag2 37.65(5) 9_665 3_655 ?
S2 Rb2 Ag2 100.15(7) 11_565 3_655 ?
S1 Rb2 Ag2 38.08(5) 14 3_655 ?
S1 Rb2 Ag2 77.66(5) 16 3_655 ?
S1 Rb2 Ag2 104.22(5) 15 3_655 ?
S1 Rb2 Ag2 145.00(8) 13 3_655 ?
Rb1 Rb2 Ag2 91.67(4) . 3_655 ?
Rb2 Rb2 Ag2 88.33(4) 9_665 3_655 ?
S2 Rb2 Ag2 37.65(5) . 4_565 ?
S2 Rb2 Ag2 100.15(7) 3_655 4_565 ?
S2 Rb2 Ag2 139.18(8) 9_665 4_565 ?
S2 Rb2 Ag2 77.81(6) 11_565 4_565 ?
S1 Rb2 Ag2 145.00(8) 14 4_565 ?
S1 Rb2 Ag2 104.22(5) 16 4_565 ?
S1 Rb2 Ag2 77.66(5) 15 4_565 ?
S1 Rb2 Ag2 38.08(5) 13 4_565 ?
Rb1 Rb2 Ag2 91.67(4) . 4_565 ?
Rb2 Rb2 Ag2 88.33(4) 9_665 4_565 ?
Ag2 Rb2 Ag2 176.67(7) 3_655 4_565 ?
S1 Ag2 S2 128.33(11) 2_655 3_655 ?
S1 Ag2 S1 116.88(12) 2_655 15 ?
S2 Ag2 S1 112.64(11) 3_655 15 ?
S1 Ag2 Ag1 64.77(8) 2_655 . ?
S2 Ag2 Ag1 130.88(9) 3_655 . ?
S1 Ag2 Ag1 64.07(8) 15 . ?
S1 Ag2 Ag2 115.70(9) 2_655 13_655 ?
S2 Ag2 Ag2 96.93(9) 3_655 13_655 ?
S1 Ag2 Ag2 65.77(8) 15 13_655 ?
Ag1 Ag2 Ag2 120.39(6) . 13_655 ?
S1 Ag2 Rb2 168.20(9) 2_655 . ?
S2 Ag2 Rb2 54.71(8) 3_655 . ?
S1 Ag2 Rb2 58.00(8) 15 . ?
Ag1 Ag2 Rb2 104.28(4) . . ?
Ag2 Ag2 Rb2 73.02(4) 13_655 . ?
S1 Ag2 Rb2 52.86(8) 2_655 13_655 ?
S2 Ag2 Rb2 128.85(9) 3_655 13_655 ?
S1 Ag2 Rb2 101.56(8) 15 13_655 ?
Ag1 Ag2 Rb2 97.66(3) . 13_655 ?
Ag2 Ag2 Rb2 63.49(4) 13_655 13_655 ?
Rb2 Ag2 Rb2 136.51(3) . 13_655 ?
Ag2 Ag1 Ag2 97.162(17) 15 2_655 ?
Ag2 Ag1 Ag2 97.162(17) 15 . ?
Ag2 Ag1 Ag2 138.65(5) 2_655 . ?
Ag2 Ag1 Ag2 138.65(5) 15 16_545 ?
Ag2 Ag1 Ag2 97.162(17) 2_655 16_545 ?
Ag2 Ag1 Ag2 97.162(17) . 16_545 ?
Ag2 Ag1 S1 110.49(7) 15 15 ?
Ag2 Ag1 S1 148.72(6) 2_655 15 ?
Ag2 Ag1 S1 53.63(6) . 15 ?
Ag2 Ag1 S1 52.29(6) 16_545 15 ?
Ag2 Ag1 S1 53.63(6) 15 2_655 ?
Ag2 Ag1 S1 110.49(7) 2_655 2_655 ?
Ag2 Ag1 S1 52.29(6) . 2_655 ?
Ag2 Ag1 S1 148.72(6) 16_545 2_655 ?
S1 Ag1 S1 97.89(4) 15 2_655 ?
Ag2 Ag1 S1 148.72(6) 15 . ?
Ag2 Ag1 S1 52.29(6) 2_655 . ?
Ag2 Ag1 S1 110.49(7) . . ?
Ag2 Ag1 S1 53.63(6) 16_545 . ?
S1 Ag1 S1 97.89(4) 15 . ?
S1 Ag1 S1 136.51(12) 2_655 . ?
Ag2 Ag1 S1 52.29(6) 15 16_545 ?
Ag2 Ag1 S1 53.63(6) 2_655 16_545 ?
Ag2 Ag1 S1 148.72(6) . 16_545 ?
Ag2 Ag1 S1 110.49(7) 16_545 16_545 ?
S1 Ag1 S1 136.51(12) 15 16_545 ?
S1 Ag1 S1 97.89(4) 2_655 16_545 ?
S1 Ag1 S1 97.89(4) . 16_545 ?
Sb1 S2 Ag2 99.62(10) . 11_565 ?
Sb1 S2 Ag2 99.62(10) . 4_565 ?
Ag2 S2 Ag2 98.40(14) 11_565 4_565 ?
Sb1 S2 Rb2 107.86(10) . . ?
Ag2 S2 Rb2 150.49(13) 11_565 . ?
Ag2 S2 Rb2 87.64(5) 4_565 . ?
Sb1 S2 Rb2 107.86(10) . 9_665 ?
Ag2 S2 Rb2 87.64(5) 11_565 9_665 ?
Ag2 S2 Rb2 150.49(13) 4_565 9_665 ?
Rb2 S2 Rb2 74.03(10) . 9_665 ?
Sb1 S1 Ag2 100.95(12) . 2_655 ?
Sb1 S1 Ag2 105.44(12) . 16_545 ?
Ag2 S1 Ag2 113.08(12) 2_655 16_545 ?
Sb1 S1 Ag1 81.00(10) . . ?
Ag2 S1 Ag1 62.95(7) 2_655 . ?
Ag2 S1 Ag1 62.30(7) 16_545 . ?
Sb1 S1 Rb1 96.81(9) . 5_444 ?
Ag2 S1 Rb1 94.32(9) 2_655 5_444 ?
Ag2 S1 Rb1 139.93(12) 16_545 5_444 ?
Ag1 S1 Rb1 155.91(10) . 5_444 ?
Sb1 S1 Rb2 158.54(12) . 13 ?
Ag2 S1 Rb2 92.65(9) 2_655 13 ?
Ag2 S1 Rb2 83.92(9) 16_545 13 ?
Ag1 S1 Rb2 120.20(10) . 13 ?
Rb1 S1 Rb2 65.40(7) 5_444 13 ?
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
Sb1 S2 2.407(4) . ?
Sb1 S1 2.433(3) 10 ?
Sb1 S1 2.433(3) . ?
Rb1 S1 3.472(3) 5 ?
Rb1 S1 3.472(3) 15 ?
Rb1 S1 3.472(3) 13 ?
Rb1 S1 3.472(3) 7 ?
Rb1 S1 3.472(3) 14 ?
Rb1 S1 3.472(3) 8 ?
Rb1 S1 3.472(3) 16 ?
Rb1 S1 3.472(3) 6 ?
Rb2 S2 3.371(3) . ?
Rb2 S2 3.371(3) 3_655 ?
Rb2 S2 3.371(3) 9_665 ?
Rb2 S2 3.371(3) 11_565 ?
Rb2 S1 3.520(3) 14 ?
Rb2 S1 3.520(3) 16 ?
Rb2 S1 3.520(3) 15 ?
Rb2 S1 3.520(3) 13 ?
Ag2 S1 2.500(3) 2_655 ?
Ag2 S2 2.523(3) 3_655 ?
Ag2 S1 2.560(3) 15 ?
Ag2 Ag1 2.8146(13) . ?
Ag2 Ag2 3.174(2) 13_655 ?
Ag1 Ag2 2.8146(13) 15 ?
Ag1 Ag2 2.8146(13) 2_655 ?
Ag1 Ag2 2.8146(13) 16_545 ?
Ag1 S1 2.859(3) 15 ?
Ag1 S1 2.859(3) 2_655 ?
Ag1 S1 2.859(3) . ?
Ag1 S1 2.859(3) 16_545 ?
S2 Ag2 2.523(3) 11_565 ?
S2 Ag2 2.523(3) 4_565 ?
S2 Rb2 3.371(3) 9_665 ?
S1 Ag2 2.500(3) 2_655 ?
S1 Ag2 2.560(3) 16_545 ?
S1 Rb1 3.472(3) 5_444 ?
S1 Rb2 3.520(3) 13 ?
