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The title compound, dicerium triruthenium pentadecaaluminium, is a new intermetallic compound from the Al-rich region of the Ce-Ru-Al phase diagram. Two Ce atoms (6g and 2a sites of space group P63/mcm) are coordinated by 18 atoms, one Ru atom (12i site) and five Al atoms (12k, 12i, 12j, 12j and 12k sites) have 12 nearest neighbours each.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (Al-Al) = 0.007 Å
- R factor = 0.029
- wR factor = 0.127
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level C
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.740
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 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
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998) and ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).
dicerium triruthenium pentadecaaluminium
top
Crystal data top
Ce2Ru3Al15 | Dx = 4.839 Mg m−3 |
Mr = 988.15 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P63/mcm | Cell parameters from 24 reflections |
Hall symbol: -P 6c 2 | θ = 15.2–15.7° |
a = 13.122 (3) Å | µ = 10.78 mm−1 |
c = 9.0964 (18) Å | T = 293 K |
V = 1356.4 (5) Å3 | Prism, metallic light grey |
Z = 4 | 0.12 × 0.03 × 0.02 mm |
F(000) = 1772 | |
Data collection top
Enraf–Nonius CAD-4 diffractometer | 340 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.098 |
Graphite monochromator | θmax = 28.0°, θmin = 3.1° |
ω scans | h = 0→17 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | k = −17→0 |
Tmin = 0.750, Tmax = 0.806 | l = 0→12 |
2233 measured reflections | 1 standard reflections every 120 min |
624 independent reflections | intensity decay: 0.2% |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.029 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.127 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.74 | (Δ/σ)max < 0.001 |
624 reflections | Δρmax = 1.05 e Å−3 |
41 parameters | Δρmin = −1.57 e Å−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. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ce1 | 0.0000 | 0.60521 (9) | 0.2500 | 0.0062 (3) | |
Ce2 | 0.0000 | 0.0000 | 0.2500 | 0.0077 (5) | |
Ru3 | 0.20355 (5) | 0.79646 (5) | 0.0000 | 0.0048 (3) | |
Al4 | 0.0000 | 0.7974 (4) | 0.0268 (5) | 0.0086 (9) | |
Al5 | 0.1822 (4) | 0.5911 (2) | 0.0000 | 0.0090 (11) | |
Al6 | 0.1667 (4) | 0.8799 (4) | 0.2500 | 0.0075 (9) | |
Al7 | −0.2769 (4) | 0.4762 (4) | 0.2500 | 0.0075 (10) | |
Al8 | 0.0000 | 0.6172 (3) | −0.1024 (5) | 0.0074 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ce1 | 0.0060 (6) | 0.0073 (5) | 0.0051 (5) | 0.0030 (3) | 0.000 | 0.000 |
Ce2 | 0.0062 (7) | 0.0062 (7) | 0.0109 (11) | 0.0031 (3) | 0.000 | 0.000 |
Ru3 | 0.0053 (5) | 0.0053 (5) | 0.0035 (5) | 0.0025 (5) | −0.0008 (4) | −0.0008 (4) |
Al4 | 0.006 (2) | 0.0097 (17) | 0.009 (2) | 0.0031 (11) | 0.000 | 0.0015 (19) |
Al5 | 0.007 (3) | 0.0072 (17) | 0.013 (3) | 0.0036 (13) | 0.000 | −0.0017 (19) |
Al6 | 0.009 (2) | 0.008 (2) | 0.003 (2) | 0.0031 (19) | 0.000 | 0.000 |
Al7 | 0.008 (2) | 0.007 (2) | 0.006 (2) | 0.0023 (19) | 0.000 | 0.000 |
Al8 | 0.009 (2) | 0.0085 (16) | 0.0049 (19) | 0.0045 (11) | 0.000 | 0.0022 (15) |
Geometric parameters (Å, º) top
Ce1—Al6 | 3.145 (5) | Al4—Al6 | 2.777 (5) |
Ce1—Al6i | 3.145 (5) | Al4—Al6i | 2.777 (5) |
Ce1—Al7 | 3.149 (5) | Al4—Al6xvii | 2.881 (5) |
Ce1—Al7i | 3.149 (5) | Al4—Al6xiv | 2.881 (5) |
Ce1—Al8ii | 3.210 (5) | Al4—Ce2xviii | 3.346 (5) |
Ce1—Al8 | 3.210 (5) | Al5—Ru3xix | 2.566 (4) |
Ce1—Al8iii | 3.213 (5) | Al5—Al7v | 2.724 (3) |
Ce1—Al8iv | 3.213 (5) | Al5—Al7xv | 2.724 (3) |
Ce1—Al4ii | 3.238 (5) | Al5—Al8iii | 2.742 (5) |
Ce1—Al4 | 3.238 (5) | Al5—Al8 | 2.742 (5) |
Ce1—Al5iii | 3.371 (3) | Al5—Al7iii | 2.931 (4) |
Ce1—Al5iv | 3.371 (3) | Al5—Al7i | 2.931 (4) |
Ce2—Al6v | 3.273 (5) | Al5—Al5xx | 2.975 (9) |
Ce2—Al6vi | 3.273 (5) | Al5—Al5xiv | 2.975 (9) |
Ce2—Al6vii | 3.273 (5) | Al5—Ce1iii | 3.371 (3) |
Ce2—Al6viii | 3.273 (5) | Al6—Ru3ii | 2.671 (3) |
Ce2—Al6ix | 3.273 (5) | Al6—Al7i | 2.696 (7) |
Ce2—Al6x | 3.273 (5) | Al6—Al6xxi | 2.730 (10) |
Ce2—Al4v | 3.346 (5) | Al6—Al4ii | 2.777 (5) |
Ce2—Al4ix | 3.346 (5) | Al6—Al8xxii | 2.803 (6) |
Ce2—Al4x | 3.346 (5) | Al6—Al8xiv | 2.803 (6) |
Ce2—Al4xi | 3.346 (5) | Al6—Al4xxii | 2.881 (5) |
Ce2—Al4xii | 3.346 (5) | Al6—Al4xiv | 2.881 (5) |
Ce2—Al4xiii | 3.346 (5) | Al6—Ce2xviii | 3.273 (5) |
Ru3—Al5xiv | 2.566 (4) | Al7—Ru3xxiii | 2.640 (2) |
Ru3—Al5 | 2.566 (4) | Al7—Ru3i | 2.640 (2) |
Ru3—Al7xv | 2.640 (2) | Al7—Al6i | 2.696 (7) |
Ru3—Al7i | 2.640 (2) | Al7—Al5xxiv | 2.724 (3) |
Ru3—Al6 | 2.671 (3) | Al7—Al5xxv | 2.724 (3) |
Ru3—Al6xiv | 2.671 (3) | Al7—Al7xxvi | 2.832 (8) |
Ru3—Al4 | 2.688 (3) | Al7—Al7vii | 2.832 (8) |
Ru3—Al4xiv | 2.688 (3) | Al7—Al5iv | 2.931 (4) |
Ru3—Al8 | 2.693 (2) | Al7—Al5iii | 2.931 (4) |
Ru3—Al8xiv | 2.693 (2) | Al8—Al8xxvii | 2.685 (9) |
Ru3—Ce1xiv | 3.4497 (7) | Al8—Ru3i | 2.693 (2) |
Al4—Al8 | 2.639 (7) | Al8—Al5iii | 2.742 (5) |
Al4—Ru3i | 2.688 (3) | Al8—Al6xvii | 2.803 (6) |
Al4—Al4xiv | 2.703 (5) | Al8—Al6xiv | 2.803 (6) |
Al4—Al4xvi | 2.703 (5) | Al8—Ce1iii | 3.213 (5) |
| | | |
Al6—Ce1—Al6i | 74.05 (19) | Al6—Ce1—Al7i | 50.73 (13) |
Al6—Ce1—Al7 | 124.78 (13) | Ce1—Al8—Ce1iii | 111.88 (13) |
Al6i—Ce1—Al7 | 50.73 (13) | | |
Symmetry codes: (i) −x, −x+y, z; (ii) x, y, −z+1/2; (iii) −x, −y+1, −z; (iv) −x, −y+1, z+1/2; (v) x−y+1, −y+1, −z+1/2; (vi) −y+1, x−y+1, z; (vii) −x+y−1, −x, −z+1/2; (viii) −x, −x+y−1, z; (ix) y−1, x, z; (x) x, y−1, z; (xi) x−y+1, −y+1, z; (xii) y−1, x, −z+1/2; (xiii) x, y−1, −z+1/2; (xiv) −y+1, −x+1, −z; (xv) x−y+1, x+1, z−1/2; (xvi) −x+y−1, y, −z; (xvii) y−1, −x+y, −z; (xviii) x, y+1, z; (xix) x, x−y+1, −z; (xx) −x+y, y, −z; (xxi) x−y+1, −y+2, −z+1/2; (xxii) −y+1, −x+1, z+1/2; (xxiii) −x, −x+y, −z+1/2; (xxiv) x−y, −y+1, z; (xxv) x−y, −y+1, −z+1/2; (xxvi) −y, x−y+1, z; (xxvii) x, y, −z−1/2. |
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