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Dicaesium hexa­chloro­tantalate(IV), Cs2TaCl6, is a new member of the K2PtCl6 structure type. The structure consists of a face-centered cubic (fcc) [TaCl6]2- anion lattice with Cs+ cations occupying the tetra­hedral holes. The Ta4+ ion is octa­hedrally coordinated by Cl- ions and the Cs+ ion is surrounded by Cl- ions in a cuboocta­hedral fashion. The site symmetries of the Cs, Ta, and Cl atoms are \overline{4}3m, m\overline{3}m, and 4m.m respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054754/wm2079sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054754/wm2079Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](a-Cl) = 0.003 Å
  • R factor = 0.028
  • wR factor = 0.056
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 89 Count of symmetry unique reflns 0 Completeness (_total/calc) Infinity % TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 89 Fraction of Friedel pairs measured Infinity Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2005); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: locally modified version of ORTEP (Johnson, 1965); software used to prepare material for publication: WinGX (Farrugia, 1999).

Dicaesium hexachlorotantalate(IV) top
Crystal data top
Cs2TaCl6Dx = 4.043 Mg m3
Mr = 659.47Mo Kα radiation, λ = 0.71073 Å
Cubic, Fm3mCell parameters from 1243 reflections
Hall symbol: -F 4 2 3θ = 3.0–27.5°
a = 10.271 (4) ŵ = 18.18 mm1
V = 1083.4 (7) Å3T = 200 K
Z = 4Block, black
F(000) = 11400.30 × 0.25 × 0.20 mm
Data collection top
Rigaku R-AXIS RAPID CCD
diffractometer
85 reflections with I > 2σ(I)
ω scansRint = 0.049
Absorption correction: numerical
(NUMABS; Higashi, 2000)
θmax = 27.5°, θmin = 3.0°
Tmin = 0.008, Tmax = 0.025h = 1213
2146 measured reflectionsk = 1312
89 independent reflectionsl = 1312
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0012P)2 + 79.0954P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max < 0.001
wR(F2) = 0.056Δρmax = 1.58 e Å3
S = 1.18Δρmin = 1.44 e Å3
89 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
7 parametersExtinction coefficient: 0.0032 (3)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs0.250.250.250.0206 (6)
Ta0000.0483 (9)
Cl0.2331 (3)000.0188 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs0.0206 (6)0.0206 (6)0.0206 (6)000
Ta0.0483 (9)0.0483 (9)0.0483 (9)000
Cl0.018 (2)0.0193 (10)0.0193 (10)000
Geometric parameters (Å, º) top
Cs—Cli3.6354 (14)Ta—Clii2.394 (4)
Cs—Clii3.6354 (14)Ta—Cl2.394 (4)
Cs—Cl3.6354 (14)Ta—Clxii2.394 (4)
Cs—Cliii3.6354 (14)Ta—Clxiii2.394 (4)
Cs—Cliv3.6354 (14)Ta—Clxiv2.394 (4)
Cs—Clv3.6354 (14)Ta—Csxiv4.4473 (17)
Cs—Clvi3.6354 (14)Ta—Csxv4.4473 (17)
Cs—Clvii3.6354 (14)Ta—Csx4.4473 (17)
Cs—Clviii3.6354 (14)Ta—Csxi4.4473 (17)
Cs—Clix3.6354 (14)Ta—Csxvi4.4473 (17)
Cs—Clx3.6354 (14)Cl—Csxvi3.6354 (14)
Cs—Clxi3.6354 (14)Cl—Csx3.6354 (14)
Ta—Cli2.394 (4)Cl—Csxi3.6354 (14)
Cli—Cs—Clii55.51 (9)Cl—Ta—Clxii90
Cli—Cs—Cl55.51 (9)Cli—Ta—Clxiii90
Clii—Cs—Cl55.51 (9)Clii—Ta—Clxiii180
Cli—Cs—Cliii174.54 (11)Cl—Ta—Clxiii90
Clii—Cs—Cliii119.925 (3)Clxii—Ta—Clxiii90
Cl—Cs—Cliii119.925 (3)Cli—Ta—Clxiv90
Cli—Cs—Cliv119.925 (3)Clii—Ta—Clxiv90
Clii—Cs—Cliv174.54 (11)Cl—Ta—Clxiv180
Cl—Cs—Cliv119.925 (3)Clxii—Ta—Clxiv90
Cliii—Cs—Cliv64.44 (9)Clxiii—Ta—Clxiv90
Cli—Cs—Clv119.925 (3)Cli—Ta—Cs54.7
Clii—Cs—Clv119.925 (3)Clii—Ta—Cs54.7
Cl—Cs—Clv174.54 (11)Cl—Ta—Cs54.7
Cliii—Cs—Clv64.44 (9)Clxii—Ta—Cs125.3
Cliv—Cs—Clv64.44 (9)Clxiii—Ta—Cs125.3
Cli—Cs—Clvi90.130 (5)Clxiv—Ta—Cs125.3
Clii—Cs—Clvi119.925 (3)Cli—Ta—Csxiv125.3
Cl—Cs—Clvi64.44 (9)Clii—Ta—Csxiv125.3
Cliii—Cs—Clvi90.130 (6)Cl—Ta—Csxiv125.3
Cliv—Cs—Clvi55.51 (9)Clxii—Ta—Csxiv54.7
Clv—Cs—Clvi119.925 (3)Clxiii—Ta—Csxiv54.7
Cli—Cs—Clvii90.130 (5)Clxiv—Ta—Csxiv54.7
Clii—Cs—Clvii64.44 (9)Cs—Ta—Csxiv180
Cl—Cs—Clvii119.925 (3)Cli—Ta—Csxv54.7
Cliii—Cs—Clvii90.130 (5)Clii—Ta—Csxv54.7
Cliv—Cs—Clvii119.925 (3)Cl—Ta—Csxv125.3
Clv—Cs—Clvii55.51 (9)Clxii—Ta—Csxv125.3
Clvi—Cs—Clvii174.54 (11)Clxiii—Ta—Csxv125.3
Cli—Cs—Clviii119.925 (3)Clxiv—Ta—Csxv54.7
Clii—Cs—Clviii90.130 (5)Cs—Ta—Csxv70.5
Cl—Cs—Clviii64.44 (9)Csxiv—Ta—Csxv109.5
Cliii—Cs—Clviii55.51 (9)Cli—Ta—Csx125.3
Cliv—Cs—Clviii90.130 (6)Clii—Ta—Csx54.7
Clv—Cs—Clviii119.925 (3)Cl—Ta—Csx54.7
Clvi—Cs—Clviii64.44 (9)Clxii—Ta—Csx54.7
Clvii—Cs—Clviii119.925 (3)Clxiii—Ta—Csx125.3
Cli—Cs—Clix64.44 (9)Clxiv—Ta—Csx125.3
Clii—Cs—Clix90.130 (6)Cs—Ta—Csx70.5
Cl—Cs—Clix119.925 (3)Csxiv—Ta—Csx109.5
Cliii—Cs—Clix119.925 (3)Csxv—Ta—Csx109.5
Cliv—Cs—Clix90.130 (5)Cli—Ta—Csxi54.7
Clv—Cs—Clix55.51 (9)Clii—Ta—Csxi125.3
Clvi—Cs—Clix119.925 (3)Cl—Ta—Csxi54.7
Clvii—Cs—Clix55.51 (9)Clxii—Ta—Csxi125.3
Clviii—Cs—Clix174.54 (11)Clxiii—Ta—Csxi54.7
Cli—Cs—Clx119.925 (3)Clxiv—Ta—Csxi125.3
Clii—Cs—Clx64.44 (9)Cs—Ta—Csxi70.5
Cl—Cs—Clx90.130 (5)Csxiv—Ta—Csxi109.5
Cliii—Cs—Clx55.51 (9)Csxv—Ta—Csxi109.5
Cliv—Cs—Clx119.925 (3)Csx—Ta—Csxi109.5
Clv—Cs—Clx90.130 (5)Cli—Ta—Csxvi125.3
Clvi—Cs—Clx119.925 (3)Clii—Ta—Csxvi125.3
Clvii—Cs—Clx64.44 (9)Cl—Ta—Csxvi54.7
Clviii—Cs—Clx55.51 (9)Clxii—Ta—Csxvi54.7
Clix—Cs—Clx119.925 (3)Clxiii—Ta—Csxvi54.7
Cli—Cs—Clxi64.44 (9)Clxiv—Ta—Csxvi125.3
Clii—Cs—Clxi119.925 (3)Cs—Ta—Csxvi109.5
Cl—Cs—Clxi90.130 (5)Csxiv—Ta—Csxvi70.5
Cliii—Cs—Clxi119.925 (3)Csxv—Ta—Csxvi180
Cliv—Cs—Clxi55.51 (9)Csx—Ta—Csxvi70.5
Clv—Cs—Clxi90.130 (5)Csxi—Ta—Csxvi70.5
Clvi—Cs—Clxi55.51 (9)Ta—Cl—Cs92.73 (6)
Clvii—Cs—Clxi119.925 (3)Ta—Cl—Csxvi92.73 (6)
Clviii—Cs—Clxi119.925 (3)Cs—Cl—Csxvi174.54 (11)
Clix—Cs—Clxi64.44 (9)Ta—Cl—Csx92.73 (6)
Clx—Cs—Clxi174.54 (11)Cs—Cl—Csx89.870 (5)
Cli—Ta—Clii90Csxvi—Cl—Csx89.870 (5)
Cli—Ta—Cl90Ta—Cl—Csxi92.73 (6)
Clii—Ta—Cl90Cs—Cl—Csxi89.870 (5)
Cli—Ta—Clxii180Csxvi—Cl—Csxi89.870 (5)
Clii—Ta—Clxii90Csx—Cl—Csxi174.54 (11)
Symmetry codes: (i) z, y, x; (ii) y, x, z; (iii) z+1/2, y+1/2, x; (iv) y+1/2, x, z+1/2; (v) x, y+1/2, z+1/2; (vi) z+1/2, y, x+1/2; (vii) z, y+1/2, x+1/2; (viii) y+1/2, x+1/2, z; (ix) y, x+1/2, z+1/2; (x) x+1/2, y+1/2, z; (xi) x+1/2, y, z+1/2; (xii) z, y, x; (xiii) y, x, z; (xiv) x, y, z; (xv) x, y+1/2, z+1/2; (xvi) x, y1/2, z1/2.
 

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