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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100590.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_8100590
loop_
_publ_author_name
'Pilet, Guillaume'
'Hernandez, Olivier'
'Perrin, Andre'
_publ_section_title
;
Crystal structure of rhenium caesium sulfobromide, CsRe₆S₈Br₃, 
the first cluster compound in the Cs-Re-S-Br system exhibiting two 
types of inter-unit bridges
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               12
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Cs Re6 S8 Br3'
_chemical_formula_structural     'Cs Re6 S8 Br3'
_chemical_formula_sum            'Br3 Cs Re6 S8'
_chemical_formula_weight         1746.4
_chemical_name_common            'rhenium caesium sulfobromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3271(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3481(1)
_cell_length_b                   18.5504(3)
_cell_length_c                   15.0706(2)
_cell_measurement_temperature    293(1)
_cell_volume                     1760.22(5)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    6.59
_refine_ls_R_factor_obs          0.0255
_refine_ls_wR_factor_obs         0.0298
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100590
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Re1 Re 0.29277(6) 0.26187(2) -0.04120(2) 0.0099 Uani 1.0000 d
Re2 Re -0.06935(6) 0.20471(2) -0.10254(2) 0.0101 Uani 1.0000 d
Re3 Re -0.21537(5) 0.24074(2) 0.04452(2) 0.0100 Uani 1.0000 d
Re4 Re 0.14656(6) 0.29770(2) 0.10591(2) 0.0100 Uani 1.0000 d
Re5 Re -0.04930(6) 0.33942(2) -0.04705(2) 0.0103 Uani 1.0000 d
Re6 Re 0.12653(6) 0.16315(2) 0.05037(2) 0.0105 Uani 1.0000 d
Br1 Br -0.2149(2) 0.13191(5) -0.24721(7) 0.0183 Uani 1.0000 d
Br2 Br 0.2452(2) 0.04286(6) 0.11890(9) 0.0263 Uani 1.0000 d
Br3 Br -0.1688(2) 0.45963(6) -0.11596(8) 0.0251 Uani 1.0000 d
S1 S -0.0173(4) 0.2031(1) 0.1822(2) 0.0153 Uani 1.0000 d
S2 S 0.6249(4) 0.2810(1) -0.1073(2) 0.0138 Uani 1.0000 d
S3 S 0.2947(4) 0.3838(1) 0.0118(2) 0.0155 Uani 1.0000 d
S4 S 0.0936(4) 0.2995(1) -0.1790(2) 0.0155 Uani 1.0000 d
S5 S 0.4525(4) 0.2217(1) 0.1104(2) 0.0126 Uani 1.0000 d
S6 S -0.1789(4) 0.3642(1) 0.0932(2) 0.0148 Uani 1.0000 d
S7 S 0.2576(4) 0.1385(1) -0.0895(2) 0.0158 Uani 1.0000 d
S8 S -0.2178(4) 0.1188(1) -0.0083(2) 0.0153 Uani 1.0000 d
Cs1 Cs 0.2135(2) 0.97960(6) 0.74809(9) 0.0486 Uani 1.0000 d
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
Re1 Re2 2.5929(5) . yes
Re1 Re4 2.5971(5) . yes
Re1 Re5 2.5974(5) . yes
Re1 Re6 2.5973(5) . yes
Re1 S2 2.470(2) . yes
Re1 S5 2.493(2) . no
Re1 S4 2.394(2) . no
Re1 S7 2.404(3) . no
Re1 S3 2.400(2) . no
Re2 Re3 2.5968(5) . yes
Re2 Re5 2.6338(5) . yes
Re2 Re6 2.5926(5) . yes
Re2 Br1 2.630(1) . yes
Re2 S2 2.396(2) 1_455 no
Re2 S4 2.408(2) . no
Re2 S7 2.398(2) . no
Re2 S8 2.406(3) . no
Re3 Re4 2.5905(5) . yes
Re3 Re5 2.5962(5) . yes
Re3 Re6 2.5969(5) . yes
Re3 S1 2.390(2) . no
Re3 S2 2.496(2) 1_455 no
Re3 S5 2.468(2) 1_455 yes
Re3 S6 2.407(2) . no
Re3 S8 2.398(2) . no
Re4 Re5 2.5940(5) . yes
Re4 Re6 2.6310(5) . yes
Re4 Br1 2.624(1) 4_555 yes
Re4 S1 2.407(2) . no
Re4 S5 2.394(2) . no
Re4 S6 2.393(2) . no
Re4 S3 2.406(2) . no
Re5 Br3 2.535(1) . no
Re5 S2 2.408(2) 1_455 no
Re5 S6 2.409(2) . no
Re5 S4 2.406(2) . no
Re5 S3 2.396(2) . no
Re6 Br2 2.533(1) . no
Re6 S1 2.407(2) . no
Re6 S5 2.410(2) . no
Re6 S7 2.407(2) . no
Re6 S8 2.397(2) . no
Cs1 Br3 3.732(2) 3_555 yes
Cs1 S4 3.751(3) 3_555 yes
Cs1 Br2 3.764(2) 2_566 yes
Cs1 Br2 3.774(2) 2_666 yes
Cs1 Br3 3.782(2) 3_455 yes
Cs1 S1 3.805(3) 2_566 yes
Cs1 S7 3.820(3) 1_566 yes
Cs1 S6 3.837(3) 4_565 yes
Cs1 Br1 3.929(1) 1_566 yes
