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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804030119/wm6039sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804030119/wm6039Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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
Ce2Ru3Al15Dx = 4.839 Mg m3
Mr = 988.15Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63/mcmCell parameters from 24 reflections
Hall symbol: -P 6c 2θ = 15.2–15.7°
a = 13.122 (3) ŵ = 10.78 mm1
c = 9.0964 (18) ÅT = 293 K
V = 1356.4 (5) Å3Prism, metallic light grey
Z = 40.12 × 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 tubeRint = 0.098
Graphite monochromatorθmax = 28.0°, θmin = 3.1°
ω scansh = 017
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
k = 170
Tmin = 0.750, Tmax = 0.806l = 012
2233 measured reflections1 standard reflections every 120 min
624 independent reflections intensity decay: 0.2%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.029Secondary 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 reflectionsΔρmax = 1.05 e Å3
41 parametersΔρmin = 1.57 e Å3
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
xyzUiso*/Ueq
Ce10.00000.60521 (9)0.25000.0062 (3)
Ce20.00000.00000.25000.0077 (5)
Ru30.20355 (5)0.79646 (5)0.00000.0048 (3)
Al40.00000.7974 (4)0.0268 (5)0.0086 (9)
Al50.1822 (4)0.5911 (2)0.00000.0090 (11)
Al60.1667 (4)0.8799 (4)0.25000.0075 (9)
Al70.2769 (4)0.4762 (4)0.25000.0075 (10)
Al80.00000.6172 (3)0.1024 (5)0.0074 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce10.0060 (6)0.0073 (5)0.0051 (5)0.0030 (3)0.0000.000
Ce20.0062 (7)0.0062 (7)0.0109 (11)0.0031 (3)0.0000.000
Ru30.0053 (5)0.0053 (5)0.0035 (5)0.0025 (5)0.0008 (4)0.0008 (4)
Al40.006 (2)0.0097 (17)0.009 (2)0.0031 (11)0.0000.0015 (19)
Al50.007 (3)0.0072 (17)0.013 (3)0.0036 (13)0.0000.0017 (19)
Al60.009 (2)0.008 (2)0.003 (2)0.0031 (19)0.0000.000
Al70.008 (2)0.007 (2)0.006 (2)0.0023 (19)0.0000.000
Al80.009 (2)0.0085 (16)0.0049 (19)0.0045 (11)0.0000.0022 (15)
Geometric parameters (Å, º) top
Ce1—Al63.145 (5)Al4—Al62.777 (5)
Ce1—Al6i3.145 (5)Al4—Al6i2.777 (5)
Ce1—Al73.149 (5)Al4—Al6xvii2.881 (5)
Ce1—Al7i3.149 (5)Al4—Al6xiv2.881 (5)
Ce1—Al8ii3.210 (5)Al4—Ce2xviii3.346 (5)
Ce1—Al83.210 (5)Al5—Ru3xix2.566 (4)
Ce1—Al8iii3.213 (5)Al5—Al7v2.724 (3)
Ce1—Al8iv3.213 (5)Al5—Al7xv2.724 (3)
Ce1—Al4ii3.238 (5)Al5—Al8iii2.742 (5)
Ce1—Al43.238 (5)Al5—Al82.742 (5)
Ce1—Al5iii3.371 (3)Al5—Al7iii2.931 (4)
Ce1—Al5iv3.371 (3)Al5—Al7i2.931 (4)
Ce2—Al6v3.273 (5)Al5—Al5xx2.975 (9)
Ce2—Al6vi3.273 (5)Al5—Al5xiv2.975 (9)
Ce2—Al6vii3.273 (5)Al5—Ce1iii3.371 (3)
Ce2—Al6viii3.273 (5)Al6—Ru3ii2.671 (3)
Ce2—Al6ix3.273 (5)Al6—Al7i2.696 (7)
Ce2—Al6x3.273 (5)Al6—Al6xxi2.730 (10)
Ce2—Al4v3.346 (5)Al6—Al4ii2.777 (5)
Ce2—Al4ix3.346 (5)Al6—Al8xxii2.803 (6)
Ce2—Al4x3.346 (5)Al6—Al8xiv2.803 (6)
Ce2—Al4xi3.346 (5)Al6—Al4xxii2.881 (5)
Ce2—Al4xii3.346 (5)Al6—Al4xiv2.881 (5)
Ce2—Al4xiii3.346 (5)Al6—Ce2xviii3.273 (5)
Ru3—Al5xiv2.566 (4)Al7—Ru3xxiii2.640 (2)
Ru3—Al52.566 (4)Al7—Ru3i2.640 (2)
Ru3—Al7xv2.640 (2)Al7—Al6i2.696 (7)
Ru3—Al7i2.640 (2)Al7—Al5xxiv2.724 (3)
Ru3—Al62.671 (3)Al7—Al5xxv2.724 (3)
Ru3—Al6xiv2.671 (3)Al7—Al7xxvi2.832 (8)
Ru3—Al42.688 (3)Al7—Al7vii2.832 (8)
Ru3—Al4xiv2.688 (3)Al7—Al5iv2.931 (4)
Ru3—Al82.693 (2)Al7—Al5iii2.931 (4)
Ru3—Al8xiv2.693 (2)Al8—Al8xxvii2.685 (9)
Ru3—Ce1xiv3.4497 (7)Al8—Ru3i2.693 (2)
Al4—Al82.639 (7)Al8—Al5iii2.742 (5)
Al4—Ru3i2.688 (3)Al8—Al6xvii2.803 (6)
Al4—Al4xiv2.703 (5)Al8—Al6xiv2.803 (6)
Al4—Al4xvi2.703 (5)Al8—Ce1iii3.213 (5)
Al6—Ce1—Al6i74.05 (19)Al6—Ce1—Al7i50.73 (13)
Al6—Ce1—Al7124.78 (13)Ce1—Al8—Ce1iii111.88 (13)
Al6i—Ce1—Al750.73 (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) xy+1, y+1, z+1/2; (vi) y+1, xy+1, z; (vii) x+y1, x, z+1/2; (viii) x, x+y1, z; (ix) y1, x, z; (x) x, y1, z; (xi) xy+1, y+1, z; (xii) y1, x, z+1/2; (xiii) x, y1, z+1/2; (xiv) y+1, x+1, z; (xv) xy+1, x+1, z1/2; (xvi) x+y1, y, z; (xvii) y1, x+y, z; (xviii) x, y+1, z; (xix) x, xy+1, z; (xx) x+y, y, z; (xxi) xy+1, y+2, z+1/2; (xxii) y+1, x+1, z+1/2; (xxiii) x, x+y, z+1/2; (xxiv) xy, y+1, z; (xxv) xy, y+1, z+1/2; (xxvi) y, xy+1, z; (xxvii) x, y, z1/2.
 

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