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The structure of cerium diruthenium decaaluminium, CeRu2Al10, is characterized by seven crystallographic sites in space group Cmcm, viz. Ce in 4c, Ru in 8a, two Al atoms in 8g, two Al atoms in 8f and one Al atom in 8e. The structure can be interpreted as a stacking of alternating columns running along [001], each formed by only one type of Ru cuboid with composition RuAl6 or CeRuAl4.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (l-Al) = 0.003 Å
- R factor = 0.043
- wR factor = 0.123
- Data-to-parameter ratio = 17.1
checkCIF/PLATON results
No syntax errors found
Alert level C
DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75
_refine_diff_density_min given = -4.498
Test value = -4.350
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -4.50 e/A 3
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 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 (Farrugia, 1999).
Cerium diruthenium decaaluminium
top
Crystal data top
CeRu2Al10 | F(000) = 1104 |
Mr = 612.06 | Dx = 4.714 Mg m−3 |
Orthorhombic, Cmcm | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2c 2 | Cell parameters from 25 reflections |
a = 9.1272 (16) Å | θ = 18.1–27.8° |
b = 10.282 (2) Å | µ = 9.59 mm−1 |
c = 9.1902 (14) Å | T = 293 K |
V = 862.5 (3) Å3 | Prism, metallic light grey |
Z = 4 | 0.15 × 0.10 × 0.03 mm |
Data collection top
Enraf–Nonius CAD-4 diffractometer | 661 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.044 |
Graphite monochromator | θmax = 29.9°, θmin = 3.0° |
ω scans | h = −12→0 |
Absorption correction: ψ scan (North et al., 1968) | k = −14→1 |
Tmin = 0.321, Tmax = 0.746 | l = 0→12 |
769 measured reflections | 1 standard reflections every 120 min |
703 independent reflections | intensity decay: 0.6% |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.043 | w = 1/[σ2(Fo2) + (0.0963P)2 + 3.3337P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.123 | (Δ/σ)max < 0.001 |
S = 1.10 | Δρmax = 3.91 e Å−3 |
703 reflections | Δρmin = −4.50 e Å−3 |
41 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0127 (10) |
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 | |
Al1 | 0.2248 (3) | 0.3641 (2) | 0.2500 | 0.0071 (5) | |
Al2 | 0.3509 (3) | 0.1304 (2) | 0.2500 | 0.0072 (5) | |
Al3 | 0.0000 | 0.1607 (2) | 0.6011 (3) | 0.0066 (5) | |
Al4 | 0.0000 | 0.3774 (2) | 0.0504 (3) | 0.0076 (5) | |
Al5 | 0.2276 (3) | 0.0000 | 0.0000 | 0.0067 (6) | |
Ru | 0.2500 | 0.2500 | 0.0000 | 0.0038 (3) | |
Ce | 0.0000 | 0.12381 (5) | 0.2500 | 0.0053 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Al1 | 0.0122 (11) | 0.0058 (11) | 0.0034 (11) | 0.0010 (8) | 0.000 | 0.000 |
Al2 | 0.0075 (10) | 0.0056 (10) | 0.0086 (11) | −0.0013 (8) | 0.000 | 0.000 |
Al3 | 0.0074 (9) | 0.0062 (10) | 0.0063 (10) | 0.000 | 0.000 | 0.0002 (8) |
Al4 | 0.0054 (10) | 0.0041 (11) | 0.0131 (12) | 0.000 | 0.000 | 0.0011 (8) |
Al5 | 0.0107 (11) | 0.0023 (11) | 0.0073 (13) | 0.000 | 0.000 | 0.0007 (8) |
Ru | 0.0053 (4) | 0.0020 (4) | 0.0041 (4) | 0.00007 (16) | −0.00051 (19) | −0.00020 (17) |
Ce | 0.0078 (4) | 0.0018 (4) | 0.0063 (4) | 0.000 | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Al1—Ru | 2.5902 (12) | Al4—Al1xvi | 2.755 (3) |
Al1—Rui | 2.5902 (11) | Al4—Al5ii | 2.826 (3) |
Al1—Al2 | 2.665 (4) | Al4—Al5xvii | 2.826 (3) |
Al1—Al5i | 2.7237 (15) | Al4—Ce | 3.188 (3) |
Al1—Al5ii | 2.7237 (15) | Al5—Ru | 2.5786 (6) |
Al1—Al4 | 2.755 (3) | Al5—Ruxviii | 2.5786 (6) |
Al1—Al4iii | 2.755 (3) | Al5—Al1viii | 2.7237 (15) |
Al1—Al2iv | 2.823 (3) | Al5—Al1ii | 2.7237 (15) |
Al1—Al3v | 2.872 (3) | Al5—Al3xix | 2.812 (3) |
Al1—Al3vi | 2.872 (3) | Al5—Al3iii | 2.812 (3) |
Al1—Ce | 3.212 (3) | Al5—Al4ii | 2.826 (3) |
Al2—Al2vii | 2.722 (5) | Al5—Al4xx | 2.826 (3) |
Al2—Rui | 2.7640 (14) | Al5—Al2xviii | 2.888 (2) |
Al2—Ru | 2.7640 (14) | Al5—Cexxi | 3.349 (2) |
Al2—Al1viii | 2.823 (3) | Al5—Ce | 3.349 (2) |
Al2—Al3v | 2.888 (3) | Ru—Al5ii | 2.5786 (6) |
Al2—Al3vi | 2.888 (3) | Ru—Al1ii | 2.5902 (12) |
Al2—Al5 | 2.888 (2) | Ru—Al3iii | 2.6290 (13) |
Al2—Al5iii | 2.888 (2) | Ru—Al3vi | 2.6290 (13) |
Al2—Ce | 3.203 (3) | Ru—Al4ii | 2.6715 (12) |
Al3—Al4iii | 2.627 (3) | Ru—Al2ii | 2.7640 (14) |
Al3—Ruix | 2.6290 (13) | Ru—Ceii | 3.4884 (4) |
Al3—Rui | 2.6290 (13) | Ru—Ce | 3.4884 (4) |
Al3—Al3x | 2.737 (5) | Ce—Al4iii | 3.188 (3) |
Al3—Al5xi | 2.812 (3) | Ce—Al2xvi | 3.203 (3) |
Al3—Al5iii | 2.812 (3) | Ce—Al1xvi | 3.212 (3) |
Al3—Al1v | 2.872 (3) | Ce—Al3xix | 3.230 (2) |
Al3—Al1xii | 2.872 (3) | Ce—Al3xiii | 3.230 (2) |
Al3—Al2v | 2.888 (3) | Ce—Al3iii | 3.249 (3) |
Al3—Al2xii | 2.888 (3) | Ce—Al5xxi | 3.349 (2) |
Al3—Cexiii | 3.230 (2) | Ce—Al5iii | 3.349 (2) |
Al3—Ce | 3.249 (3) | Ce—Al5xi | 3.349 (2) |
Al4—Al3iii | 2.627 (3) | Ce—Rui | 3.4884 (4) |
Al4—Ruxiv | 2.6715 (12) | Ce—Ruxiv | 3.4884 (4) |
Al4—Ru | 2.6715 (12) | Ce—Ruix | 3.4884 (4) |
Al4—Al4xv | 2.686 (5) | | |
| | | |
Ru—Al1—Rui | 125.00 (9) | Rui—Al1—Al2 | 63.45 (5) |
Ru—Al1—Al2 | 63.45 (5) | Ru—Al1—Al5i | 165.12 (13) |
Symmetry codes: (i) −x+1/2, −y+1/2, z+1/2; (ii) −x+1/2, −y+1/2, −z; (iii) x, y, −z+1/2; (iv) −x+1/2, y+1/2, z; (v) −x+1/2, −y+1/2, −z+1; (vi) −x+1/2, −y+1/2, z−1/2; (vii) −x+1, y, z; (viii) −x+1/2, y−1/2, z; (ix) −x, y, −z+1/2; (x) x, y, −z+3/2; (xi) −x, −y, z+1/2; (xii) x−1/2, −y+1/2, −z+1; (xiii) −x, −y, −z+1; (xiv) x−1/2, −y+1/2, −z; (xv) −x, −y+1, −z; (xvi) −x, y, z; (xvii) x−1/2, y+1/2, z; (xviii) x, −y, −z; (xix) −x, −y, z−1/2; (xx) x+1/2, y−1/2, z; (xxi) −x, −y, −z. |
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