#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100519.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_7100519
loop_
_publ_author_name
'Johannes Beck'
'Folker Steden'
_publ_section_title
;
[Bi6F11]7+ - an unusual, highly charged bismuth fluoro
complex in (Se4)[Bi6F11][AsF6]9 10 SO2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508898d
_journal_year                    2005
_chemical_formula_sum            'As9 Bi6 F65 O20 S10 Se4'
_chemical_formula_weight         4119.6
_chemical_name_common
;
Tetraselenium(2+) hexabismuthundekafluoro(7+)
nonakishexafluoroarsenate(-) - sulfurdioxide dekasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.303(1)
_cell_angle_beta                 72.326(1)
_cell_angle_gamma                69.716(1)
_cell_formula_units_Z            4
_cell_length_a                   10.36350(10)
_cell_length_b                   13.50240(10)
_cell_length_c                   15.05890(10)
_cell_measurement_temperature    125(2)
_cell_volume                     1809.19(3)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    3.781
_cod_database_code               7100519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Se1 Se 0.90915(10) 1.00587(8) 0.10690(6) 0.02548(18) Uani 1 1 d . . .
Se2 Se 1.13953(9) 0.99627(8) 0.03020(6) 0.02560(18) Uani 1 1 d . . .
Bi1 Bi 0.81255(3) 0.44384(2) 0.315887(19) 0.01392(8) Uani 1 1 d . . .
Bi2 Bi 0.45908(3) 0.67169(2) 0.423866(19) 0.01300(8) Uani 1 1 d . . .
Bi3 Bi 0.39633(3) 0.44904(2) 0.313927(19) 0.01360(8) Uani 1 1 d . . .
F71 F 0.5000 0.5000 0.5000 0.0192(12) Uani 1 2 d S . .
F72 F 0.7352(5) 0.3580(4) 0.4609(3) 0.0151(8) Uani 1 1 d . . .
F73 F 0.6826(5) 0.5868(4) 0.3600(3) 0.0170(8) Uani 1 1 d . . .
F74 F 0.4144(5) 0.3640(4) 0.4612(3) 0.0183(9) Uani 1 1 d . . .
F75 F 0.3675(5) 0.5925(4) 0.3562(3) 0.0185(9) Uani 1 1 d . . .
F76 F 0.6108(5) 0.4429(4) 0.3035(4) 0.0196(9) Uani 1 1 d . . .
As1 As 0.0000 0.5000 0.5000 0.01361(19) Uani 1 2 d S . .
F11 F 0.0674(6) 0.5497(5) 0.5619(4) 0.0288(11) Uani 1 1 d . . .
F12 F 0.1479(5) 0.5048(5) 0.4061(4) 0.0244(10) Uani 1 1 d . . .
F13 F 0.0807(6) 0.3692(4) 0.5559(4) 0.0259(10) Uani 1 1 d . . .
As2 As 0.20635(9) 0.20531(7) 0.33722(7) 0.02153(17) Uani 1 1 d . . .
F21 F 0.2683(6) 0.3021(5) 0.3537(5) 0.0341(13) Uani 1 1 d . . .
F22 F 0.0579(7) 0.3107(6) 0.3115(7) 0.050(2) Uani 1 1 d . . .
F23 F 0.1390(7) 0.1169(6) 0.3189(6) 0.0485(18) Uani 1 1 d . . .
F24 F 0.1229(11) 0.1820(8) 0.4554(6) 0.064(2) Uani 1 1 d . . .
F25 F 0.2828(10) 0.2391(9) 0.2183(6) 0.069(3) Uani 1 1 d . . .
F26 F 0.3521(9) 0.1051(7) 0.3637(10) 0.079(3) Uani 1 1 d . . .
As3 As 0.58137(9) 0.70154(7) 0.11641(6) 0.01978(16) Uani 1 1 d . . .
F31 F 0.4816(5) 0.6066(4) 0.1668(4) 0.0229(10) Uani 1 1 d . . .
F32 F 0.7222(5) 0.5995(4) 0.1639(4) 0.0241(10) Uani 1 1 d . . .
F33 F 0.5227(5) 0.7378(4) 0.2252(4) 0.0249(10) Uani 1 1 d . . .
F34 F 0.6400(7) 0.6593(6) 0.0134(4) 0.0370(14) Uani 1 1 d . . .
F35 F 0.6804(6) 0.7925(5) 0.0704(5) 0.0358(13) Uani 1 1 d . . .
F36 F 0.4393(6) 0.7983(5) 0.0748(5) 0.0326(12) Uani 1 1 d . . .
As4 As 0.71383(8) 0.14735(6) 0.37026(6) 0.01741(15) Uani 1 1 d . . .
F41 F 0.8071(5) 0.2475(4) 0.3261(4) 0.0210(9) Uani 1 1 d . . .
F42 F 0.6162(6) 0.0547(4) 0.4147(4) 0.0274(11) Uani 1 1 d . . .
F43 F 0.8522(5) 0.0535(4) 0.4175(4) 0.0280(11) Uani 1 1 d . . .
F44 F 0.7773(6) 0.1162(5) 0.2623(4) 0.0303(12) Uani 1 1 d . . .
F45 F 0.5715(5) 0.2496(4) 0.3243(4) 0.0214(9) Uani 1 1 d . . .
F46 F 0.6459(5) 0.1844(4) 0.4794(3) 0.0210(9) Uani 1 1 d . . .
As5 As 0.07779(8) 0.65433(7) 0.15942(6) 0.01912(16) Uani 1 1 d . . .
F51 F 0.2233(6) 0.5513(5) 0.1961(4) 0.0307(12) Uani 1 1 d . . .
F52 F -0.0276(6) 0.5734(6) 0.2452(5) 0.0369(14) Uani 1 1 d . . .
F53 F 0.0719(7) 0.7124(5) 0.2451(5) 0.0383(14) Uani 1 1 d . . .
F54 F 0.1850(7) 0.7306(6) 0.0753(5) 0.0426(15) Uani 1 1 d . . .
F55 F 0.0879(9) 0.5889(6) 0.0774(5) 0.0453(16) Uani 1 1 d . . .
F56 F -0.0684(7) 0.7532(5) 0.1258(6) 0.0470(17) Uani 1 1 d . . .
S1 S 0.7078(2) 0.83682(17) 0.39642(15) 0.0215(4) Uani 1 1 d . . .
O11 O 0.6050(7) 0.8220(5) 0.3589(5) 0.0248(12) Uani 1 1 d . . .
O12 O 0.8202(7) 0.8751(6) 0.3258(5) 0.0277(13) Uani 1 1 d . . .
S2 S 0.5774(3) 0.3383(2) 0.07612(19) 0.0352(5) Uani 1 1 d . . .
O21 O 0.5012(9) 0.4050(7) 0.1396(5) 0.0384(17) Uani 1 1 d . . .
O22 O 0.6103(11) 0.2218(8) 0.1167(7) 0.053(2) Uani 1 1 d . . .
S3 S 0.1088(2) 0.8977(2) 0.33555(16) 0.0277(4) Uani 1 1 d . . .
O31 O 0.0935(7) 0.9544(5) 0.2385(5) 0.0248(12) Uani 1 1 d . . .
O32 O 0.2470(7) 0.8355(6) 0.3506(6) 0.0348(16) Uani 1 1 d . . .
S4 S 0.4846(3) 1.0032(3) 0.1685(2) 0.0404(6) Uani 1 1 d . . .
O41 O 0.6279(9) 1.0001(8) 0.1282(7) 0.048(2) Uani 1 1 d . . .
O42 O 0.3935(11) 1.0253(9) 0.1083(8) 0.060(3) Uani 1 1 d . . .
S5 S 0.0392(2) 0.3209(2) 0.08999(17) 0.0281(4) Uani 1 1 d . . .
O51 O -0.0676(9) 0.3944(7) 0.1400(5) 0.0391(18) Uani 1 1 d . . .
O52 O 0.0269(10) 0.2145(7) 0.1102(7) 0.049(2) Uani 1 1 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
Se1 Se2 2.2809(11) 2_775 ?
Se1 Se2 2.2952(13) . ?
Se2 Se1 2.2809(11) 2_775 ?
Bi1 F73 2.131(4) . ?
Bi1 F72 2.132(4) . ?
Bi1 F76 2.160(4) . ?
Bi1 F22 2.552(6) 1_655 ?
Bi1 F11 2.553(5) 2_666 ?
Bi1 F52 2.561(6) 1_655 ?
Bi1 F41 2.621(5) . ?
Bi1 F32 2.659(5) . ?
Bi2 F71 2.1455(3) . ?
Bi2 F75 2.269(5) . ?
Bi2 F72 2.274(4) 2_666 ?
Bi2 F73 2.278(4) . ?
Bi2 F74 2.302(4) 2_666 ?
Bi2 F46 2.580(5) 2_666 ?
Bi2 O11 2.681(6) . ?
Bi2 O32 2.705(6) . ?
Bi2 F33 2.739(6) . ?
Bi3 F74 2.139(5) . ?
Bi3 F75 2.144(5) . ?
Bi3 F76 2.154(4) . ?
Bi3 F12 2.519(5) . ?
Bi3 F21 2.562(5) . ?
Bi3 F51 2.599(6) . ?
Bi3 F31 2.645(5) . ?
Bi3 F45 2.656(5) . ?
Bi3 O21 2.711(7) . ?
F71 Bi2 2.1455(3) 2_666 ?
F72 Bi2 2.274(4) 2_666 ?
F74 Bi2 2.302(4) 2_666 ?
As1 F13 1.697(5) . ?
As1 F13 1.697(5) 2_566 ?
As1 F11 1.724(5) 2_566 ?
As1 F11 1.724(5) . ?
As1 F12 1.744(5) . ?
As1 F12 1.744(5) 2_566 ?
F11 Bi1 2.553(5) 2_666 ?
As2 F26 1.685(7) . ?
As2 F25 1.689(8) . ?
As2 F24 1.695(8) . ?
As2 F23 1.708(6) . ?
As2 F22 1.731(6) . ?
As2 F21 1.757(5) . ?
F22 Bi1 2.552(6) 1_455 ?
As3 F35 1.697(6) . ?
As3 F34 1.707(6) . ?
As3 F36 1.708(5) . ?
As3 F31 1.745(5) . ?
As3 F33 1.746(5) . ?
As3 F32 1.756(5) . ?
As4 F43 1.700(5) . ?
As4 F44 1.701(5) . ?
As4 F42 1.706(5) . ?
As4 F46 1.755(5) . ?
As4 F41 1.756(5) . ?
As4 F45 1.759(5) . ?
F46 Bi2 2.580(5) 2_666 ?
As5 F54 1.707(7) . ?
As5 F53 1.708(6) . ?
As5 F56 1.709(6) . ?
As5 F55 1.717(6) . ?
As5 F51 1.739(6) . ?
As5 F52 1.741(6) . ?
F52 Bi1 2.561(6) 1_455 ?
S1 O12 1.425(7) . ?
S1 O11 1.446(6) . ?
S2 O21 1.417(7) . ?
S2 O22 1.427(10) . ?
S3 O31 1.419(6) . ?
S3 O32 1.428(7) . ?
S4 O42 1.391(10) . ?
S4 O41 1.415(9) . ?
S5 O52 1.403(9) . ?
S5 O51 1.427(7) . ?
