Buy article online - an online subscription or single-article purchase is required to access this article.
Dicaesium hexachlorotantalate(IV), Cs
2TaCl
6, is a new member of the K
2PtCl
6 structure type. The structure consists of a face-centered cubic (fcc) [TaCl
6]
2- anion lattice with Cs
+ cations occupying the tetrahedral holes. The Ta
4+ 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
3
m,
mm, and 4
m.m respectively.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 200 K
- Mean (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
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
Cs2TaCl6 | Dx = 4.043 Mg m−3 |
Mr = 659.47 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 1243 reflections |
Hall symbol: -F 4 2 3 | θ = 3.0–27.5° |
a = 10.271 (4) Å | µ = 18.18 mm−1 |
V = 1083.4 (7) Å3 | T = 200 K |
Z = 4 | Block, black |
F(000) = 1140 | 0.30 × 0.25 × 0.20 mm |
Data collection top
Rigaku R-AXIS RAPID CCD diffractometer | 85 reflections with I > 2σ(I) |
ω scans | Rint = 0.049 |
Absorption correction: numerical (NUMABS; Higashi, 2000) | θmax = 27.5°, θmin = 3.0° |
Tmin = 0.008, Tmax = 0.025 | h = −12→13 |
2146 measured reflections | k = −13→12 |
89 independent reflections | l = −13→12 |
Refinement top
Refinement on F2 | 0 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) = 0.056 | Δρmax = 1.58 e Å−3 |
S = 1.18 | Δρmin = −1.44 e Å−3 |
89 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
7 parameters | Extinction 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 | x | y | z | Uiso*/Ueq | |
Cs | 0.25 | 0.25 | 0.25 | 0.0206 (6) | |
Ta | 0 | 0 | 0 | 0.0483 (9) | |
Cl | 0.2331 (3) | 0 | 0 | 0.0188 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cs | 0.0206 (6) | 0.0206 (6) | 0.0206 (6) | 0 | 0 | 0 |
Ta | 0.0483 (9) | 0.0483 (9) | 0.0483 (9) | 0 | 0 | 0 |
Cl | 0.018 (2) | 0.0193 (10) | 0.0193 (10) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
Cs—Cli | 3.6354 (14) | Ta—Clii | 2.394 (4) |
Cs—Clii | 3.6354 (14) | Ta—Cl | 2.394 (4) |
Cs—Cl | 3.6354 (14) | Ta—Clxii | 2.394 (4) |
Cs—Cliii | 3.6354 (14) | Ta—Clxiii | 2.394 (4) |
Cs—Cliv | 3.6354 (14) | Ta—Clxiv | 2.394 (4) |
Cs—Clv | 3.6354 (14) | Ta—Csxiv | 4.4473 (17) |
Cs—Clvi | 3.6354 (14) | Ta—Csxv | 4.4473 (17) |
Cs—Clvii | 3.6354 (14) | Ta—Csx | 4.4473 (17) |
Cs—Clviii | 3.6354 (14) | Ta—Csxi | 4.4473 (17) |
Cs—Clix | 3.6354 (14) | Ta—Csxvi | 4.4473 (17) |
Cs—Clx | 3.6354 (14) | Cl—Csxvi | 3.6354 (14) |
Cs—Clxi | 3.6354 (14) | Cl—Csx | 3.6354 (14) |
Ta—Cli | 2.394 (4) | Cl—Csxi | 3.6354 (14) |
| | | |
Cli—Cs—Clii | 55.51 (9) | Cl—Ta—Clxii | 90 |
Cli—Cs—Cl | 55.51 (9) | Cli—Ta—Clxiii | 90 |
Clii—Cs—Cl | 55.51 (9) | Clii—Ta—Clxiii | 180 |
Cli—Cs—Cliii | 174.54 (11) | Cl—Ta—Clxiii | 90 |
Clii—Cs—Cliii | 119.925 (3) | Clxii—Ta—Clxiii | 90 |
Cl—Cs—Cliii | 119.925 (3) | Cli—Ta—Clxiv | 90 |
Cli—Cs—Cliv | 119.925 (3) | Clii—Ta—Clxiv | 90 |
Clii—Cs—Cliv | 174.54 (11) | Cl—Ta—Clxiv | 180 |
Cl—Cs—Cliv | 119.925 (3) | Clxii—Ta—Clxiv | 90 |
Cliii—Cs—Cliv | 64.44 (9) | Clxiii—Ta—Clxiv | 90 |
Cli—Cs—Clv | 119.925 (3) | Cli—Ta—Cs | 54.7 |
Clii—Cs—Clv | 119.925 (3) | Clii—Ta—Cs | 54.7 |
Cl—Cs—Clv | 174.54 (11) | Cl—Ta—Cs | 54.7 |
Cliii—Cs—Clv | 64.44 (9) | Clxii—Ta—Cs | 125.3 |
Cliv—Cs—Clv | 64.44 (9) | Clxiii—Ta—Cs | 125.3 |
Cli—Cs—Clvi | 90.130 (5) | Clxiv—Ta—Cs | 125.3 |
Clii—Cs—Clvi | 119.925 (3) | Cli—Ta—Csxiv | 125.3 |
Cl—Cs—Clvi | 64.44 (9) | Clii—Ta—Csxiv | 125.3 |
Cliii—Cs—Clvi | 90.130 (6) | Cl—Ta—Csxiv | 125.3 |
Cliv—Cs—Clvi | 55.51 (9) | Clxii—Ta—Csxiv | 54.7 |
Clv—Cs—Clvi | 119.925 (3) | Clxiii—Ta—Csxiv | 54.7 |
Cli—Cs—Clvii | 90.130 (5) | Clxiv—Ta—Csxiv | 54.7 |
Clii—Cs—Clvii | 64.44 (9) | Cs—Ta—Csxiv | 180 |
Cl—Cs—Clvii | 119.925 (3) | Cli—Ta—Csxv | 54.7 |
Cliii—Cs—Clvii | 90.130 (5) | Clii—Ta—Csxv | 54.7 |
Cliv—Cs—Clvii | 119.925 (3) | Cl—Ta—Csxv | 125.3 |
Clv—Cs—Clvii | 55.51 (9) | Clxii—Ta—Csxv | 125.3 |
Clvi—Cs—Clvii | 174.54 (11) | Clxiii—Ta—Csxv | 125.3 |
Cli—Cs—Clviii | 119.925 (3) | Clxiv—Ta—Csxv | 54.7 |
Clii—Cs—Clviii | 90.130 (5) | Cs—Ta—Csxv | 70.5 |
Cl—Cs—Clviii | 64.44 (9) | Csxiv—Ta—Csxv | 109.5 |
Cliii—Cs—Clviii | 55.51 (9) | Cli—Ta—Csx | 125.3 |
Cliv—Cs—Clviii | 90.130 (6) | Clii—Ta—Csx | 54.7 |
Clv—Cs—Clviii | 119.925 (3) | Cl—Ta—Csx | 54.7 |
Clvi—Cs—Clviii | 64.44 (9) | Clxii—Ta—Csx | 54.7 |
Clvii—Cs—Clviii | 119.925 (3) | Clxiii—Ta—Csx | 125.3 |
Cli—Cs—Clix | 64.44 (9) | Clxiv—Ta—Csx | 125.3 |
Clii—Cs—Clix | 90.130 (6) | Cs—Ta—Csx | 70.5 |
Cl—Cs—Clix | 119.925 (3) | Csxiv—Ta—Csx | 109.5 |
Cliii—Cs—Clix | 119.925 (3) | Csxv—Ta—Csx | 109.5 |
Cliv—Cs—Clix | 90.130 (5) | Cli—Ta—Csxi | 54.7 |
Clv—Cs—Clix | 55.51 (9) | Clii—Ta—Csxi | 125.3 |
Clvi—Cs—Clix | 119.925 (3) | Cl—Ta—Csxi | 54.7 |
Clvii—Cs—Clix | 55.51 (9) | Clxii—Ta—Csxi | 125.3 |
Clviii—Cs—Clix | 174.54 (11) | Clxiii—Ta—Csxi | 54.7 |
Cli—Cs—Clx | 119.925 (3) | Clxiv—Ta—Csxi | 125.3 |
Clii—Cs—Clx | 64.44 (9) | Cs—Ta—Csxi | 70.5 |
Cl—Cs—Clx | 90.130 (5) | Csxiv—Ta—Csxi | 109.5 |
Cliii—Cs—Clx | 55.51 (9) | Csxv—Ta—Csxi | 109.5 |
Cliv—Cs—Clx | 119.925 (3) | Csx—Ta—Csxi | 109.5 |
Clv—Cs—Clx | 90.130 (5) | Cli—Ta—Csxvi | 125.3 |
Clvi—Cs—Clx | 119.925 (3) | Clii—Ta—Csxvi | 125.3 |
Clvii—Cs—Clx | 64.44 (9) | Cl—Ta—Csxvi | 54.7 |
Clviii—Cs—Clx | 55.51 (9) | Clxii—Ta—Csxvi | 54.7 |
Clix—Cs—Clx | 119.925 (3) | Clxiii—Ta—Csxvi | 54.7 |
Cli—Cs—Clxi | 64.44 (9) | Clxiv—Ta—Csxvi | 125.3 |
Clii—Cs—Clxi | 119.925 (3) | Cs—Ta—Csxvi | 109.5 |
Cl—Cs—Clxi | 90.130 (5) | Csxiv—Ta—Csxvi | 70.5 |
Cliii—Cs—Clxi | 119.925 (3) | Csxv—Ta—Csxvi | 180 |
Cliv—Cs—Clxi | 55.51 (9) | Csx—Ta—Csxvi | 70.5 |
Clv—Cs—Clxi | 90.130 (5) | Csxi—Ta—Csxvi | 70.5 |
Clvi—Cs—Clxi | 55.51 (9) | Ta—Cl—Cs | 92.73 (6) |
Clvii—Cs—Clxi | 119.925 (3) | Ta—Cl—Csxvi | 92.73 (6) |
Clviii—Cs—Clxi | 119.925 (3) | Cs—Cl—Csxvi | 174.54 (11) |
Clix—Cs—Clxi | 64.44 (9) | Ta—Cl—Csx | 92.73 (6) |
Clx—Cs—Clxi | 174.54 (11) | Cs—Cl—Csx | 89.870 (5) |
Cli—Ta—Clii | 90 | Csxvi—Cl—Csx | 89.870 (5) |
Cli—Ta—Cl | 90 | Ta—Cl—Csxi | 92.73 (6) |
Clii—Ta—Cl | 90 | Cs—Cl—Csxi | 89.870 (5) |
Cli—Ta—Clxii | 180 | Csxvi—Cl—Csxi | 89.870 (5) |
Clii—Ta—Clxii | 90 | Csx—Cl—Csxi | 174.54 (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, y−1/2, z−1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.