Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806005320/wm2001sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806005320/wm2001Isup2.hkl |
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (e-Ge)= 0.003 Å
- R factor = 0.042
- wR factor = 0.082
- Data-to-parameter ratio = 20.7
checkCIF/PLATON results
No syntax errors found No errors found in this datablock
Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.
Dy2AlGe2 | Dx = 7.809 Mg m−3 |
Mr = 497.16 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P4/mbm | Cell parameters from 706 reflections |
Hall symbol: -P 4 2ab | θ = 4.8–33.2° |
a = 7.019 (3) Å | µ = 48.99 mm−1 |
c = 4.291 (3) Å | T = 295 K |
V = 211.4 (2) Å3 | Elongated prism, metallic light grey |
Z = 2 | 0.13 × 0.05 × 0.03 mm |
F(000) = 418 |
Oxford Diffraction Xcalibur3 CCD diffractometer | 248 independent reflections |
Radiation source: fine-focus sealed tube | 238 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.071 |
ω scans | θmax = 33.2°, θmin = 4.8° |
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2005) | h = −10→10 |
Tmin = 0.057, Tmax = 0.292 | k = −10→9 |
1833 measured reflections | l = −6→3 |
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)] = 0.042 | w = 1/[σ2(Fo2) + (0.0073P)2 + 11.6525P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.082 | (Δ/σ)max < 0.001 |
S = 1.31 | Δρmax = 2.20 e Å−3 |
248 reflections | Δρmin = −3.04 e Å−3 |
12 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0029 (8) |
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. |
x | y | z | Uiso*/Ueq | ||
Dy | 0.17662 (8) | 0.67662 (8) | 0.5000 | 0.0102 (3) | |
Ge | 0.6275 (2) | 0.1275 (2) | 0.0000 | 0.0123 (4) | |
Al | 0.0000 | 0.0000 | 0.0000 | 0.0098 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Dy | 0.0104 (3) | 0.0104 (3) | 0.0099 (4) | −0.0015 (3) | 0.000 | 0.000 |
Ge | 0.0124 (6) | 0.0124 (6) | 0.0121 (7) | −0.0015 (7) | 0.000 | 0.000 |
Al | 0.010 (2) | 0.010 (2) | 0.010 (3) | 0.000 | 0.000 | 0.000 |
Dy—Gei | 2.896 (2) | Ge—Dyi | 2.896 (2) |
Dy—Geii | 2.896 (2) | Ge—Dyii | 2.896 (2) |
Dy—Geiii | 3.0460 (16) | Ge—Dyix | 3.0460 (16) |
Dy—Geiv | 3.0460 (16) | Ge—Dyxvii | 3.0460 (16) |
Dy—Gev | 3.0460 (16) | Ge—Dyvii | 3.0460 (16) |
Dy—Gevi | 3.0460 (16) | Ge—Dyxiii | 3.0460 (16) |
Dy—Alvii | 3.3605 (14) | Al—Gexiii | 2.7638 (16) |
Dy—Alviii | 3.3605 (14) | Al—Geiii | 2.7638 (16) |
Dy—Alix | 3.3605 (14) | Al—Gexv | 2.7638 (16) |
Dy—Alx | 3.3605 (14) | Al—Gexviii | 2.7638 (16) |
Dy—Dyxi | 3.507 (2) | Al—Dyxiii | 3.3605 (14) |
Dy—Dyiv | 3.6578 (18) | Al—Dyiii | 3.3605 (14) |
Dy—Dyxii | 3.6578 (18) | Al—Dyxix | 3.3605 (14) |
Dy—Dyxiii | 3.6578 (18) | Al—Dyxi | 3.3605 (14) |
Dy—Dyxiv | 3.6578 (18) | Al—Dyxvii | 3.3605 (14) |
Ge—Gexv | 2.531 (4) | Al—Dyvi | 3.3605 (14) |
Ge—Alxvi | 2.7638 (16) | Al—Dyxx | 3.3605 (14) |
Ge—Alix | 2.7638 (16) | Al—Dyxxi | 3.3605 (14) |
Gei—Dy—Geii | 95.62 (8) | Dyxiii—Dy—Dyxiv | 122.72 (4) |
Gei—Dy—Geiii | 155.29 (3) | Gexv—Ge—Alxvi | 116.11 (4) |
Geii—Dy—Geiii | 82.23 (5) | Gexv—Ge—Alix | 116.11 (4) |
Gei—Dy—Geiv | 155.29 (3) | Alxvi—Ge—Alix | 127.78 (8) |
Geii—Dy—Geiv | 82.23 (5) | Gexv—Ge—Dyi | 132.19 (4) |
Geiii—Dy—Geiv | 49.09 (7) | Alxvi—Ge—Dyi | 72.81 (4) |
Gei—Dy—Gev | 82.23 (5) | Alix—Ge—Dyi | 72.81 (4) |
Geii—Dy—Gev | 155.29 (3) | Gexv—Ge—Dyii | 132.19 (4) |
Geiii—Dy—Gev | 109.72 (5) | Alxvi—Ge—Dyii | 72.81 (4) |
Geiv—Dy—Gev | 89.56 (6) | Alix—Ge—Dyii | 72.81 (4) |
Gei—Dy—Gevi | 82.23 (5) | Dyi—Ge—Dyii | 95.62 (8) |
Geii—Dy—Gevi | 155.29 (3) | Gexv—Ge—Dyix | 65.46 (4) |
Geiii—Dy—Gevi | 89.56 (6) | Alxvi—Ge—Dyix | 70.487 (15) |
Geiv—Dy—Gevi | 109.72 (5) | Alix—Ge—Dyix | 134.40 (3) |
Gev—Dy—Gevi | 49.09 (7) | Dyi—Ge—Dyix | 143.21 (4) |
Gei—Dy—Alvii | 51.79 (2) | Dyii—Ge—Dyix | 75.94 (4) |
Geii—Dy—Alvii | 109.11 (4) | Gexv—Ge—Dyxvii | 65.46 (4) |
Geiii—Dy—Alvii | 105.53 (5) | Alxvi—Ge—Dyxvii | 134.40 (3) |
Geiv—Dy—Alvii | 151.79 (4) | Alix—Ge—Dyxvii | 70.487 (15) |
Gev—Dy—Alvii | 88.96 (5) | Dyi—Ge—Dyxvii | 143.21 (4) |
Gevi—Dy—Alvii | 50.82 (3) | Dyii—Ge—Dyxvii | 75.94 (4) |
Gei—Dy—Alviii | 51.79 (2) | Dyix—Ge—Dyxvii | 70.28 (5) |
Geii—Dy—Alviii | 109.11 (4) | Gexv—Ge—Dyvii | 65.46 (4) |
Geiii—Dy—Alviii | 151.79 (4) | Alxvi—Ge—Dyvii | 70.487 (15) |
Geiv—Dy—Alviii | 105.53 (5) | Alix—Ge—Dyvii | 134.40 (3) |
Gev—Dy—Alviii | 50.82 (3) | Dyi—Ge—Dyvii | 75.94 (4) |
Gevi—Dy—Alviii | 88.96 (5) | Dyii—Ge—Dyvii | 143.21 (4) |
Alvii—Dy—Alviii | 95.21 (4) | Dyix—Ge—Dyvii | 89.56 (6) |
Gei—Dy—Alix | 109.11 (4) | Dyxvii—Ge—Dyvii | 130.91 (7) |
Geii—Dy—Alix | 51.79 (2) | Gexv—Ge—Dyxiii | 65.46 (4) |
Geiii—Dy—Alix | 50.82 (3) | Alxvi—Ge—Dyxiii | 134.40 (3) |
Geiv—Dy—Alix | 88.96 (5) | Alix—Ge—Dyxiii | 70.487 (15) |
Gev—Dy—Alix | 151.79 (4) | Dyi—Ge—Dyxiii | 75.94 (4) |
Gevi—Dy—Alix | 105.53 (5) | Dyii—Ge—Dyxiii | 143.21 (4) |
Alvii—Dy—Alix | 79.35 (5) | Dyix—Ge—Dyxiii | 130.91 (7) |
Alviii—Dy—Alix | 154.96 (3) | Dyxvii—Ge—Dyxiii | 89.56 (6) |
Gei—Dy—Alx | 109.11 (4) | Dyvii—Ge—Dyxiii | 70.28 (5) |
Geii—Dy—Alx | 51.79 (2) | Gexiii—Al—Geiii | 180.00 (8) |
Geiii—Dy—Alx | 88.96 (5) | Gexiii—Al—Gexv | 90.0 |
Geiv—Dy—Alx | 50.82 (3) | Geiii—Al—Gexv | 90.0 |
Gev—Dy—Alx | 105.53 (5) | Gexiii—Al—Gexviii | 90.0 |
Gevi—Dy—Alx | 151.79 (4) | Geiii—Al—Gexviii | 90.0 |
Alvii—Dy—Alx | 154.96 (3) | Gexv—Al—Gexviii | 180.00 (4) |
Alviii—Dy—Alx | 79.35 (5) | Gexiii—Al—Dyxiii | 124.59 (3) |
Alix—Dy—Alx | 95.21 (4) | Geiii—Al—Dyxiii | 55.41 (3) |
Gei—Dy—Dyxi | 132.19 (4) | Gexv—Al—Dyxiii | 58.69 (3) |
Geii—Dy—Dyxi | 132.19 (4) | Gexviii—Al—Dyxiii | 121.31 (3) |
Geiii—Dy—Dyxi | 54.86 (2) | Gexiii—Al—Dyiii | 55.41 (3) |
Geiv—Dy—Dyxi | 54.86 (2) | Geiii—Al—Dyiii | 124.59 (3) |
Gev—Dy—Dyxi | 54.86 (2) | Gexv—Al—Dyiii | 121.31 (3) |
Gevi—Dy—Dyxi | 54.86 (2) | Gexviii—Al—Dyiii | 58.69 (3) |
Alvii—Dy—Dyxi | 102.519 (15) | Dyxiii—Al—Dyiii | 180.0 |
Alviii—Dy—Dyxi | 102.519 (15) | Gexiii—Al—Dyxix | 58.69 (3) |
Alix—Dy—Dyxi | 102.519 (15) | Geiii—Al—Dyxix | 121.31 (3) |
Alx—Dy—Dyxi | 102.519 (15) | Gexv—Al—Dyxix | 55.41 (3) |
Gei—Dy—Dyiv | 53.88 (4) | Gexviii—Al—Dyxix | 124.59 (3) |
Geii—Dy—Dyiv | 53.88 (4) | Dyxiii—Al—Dyxix | 114.06 (3) |
Geiii—Dy—Dyiv | 134.77 (3) | Dyiii—Al—Dyxix | 65.94 (3) |
Geiv—Dy—Dyiv | 107.82 (3) | Gexiii—Al—Dyxi | 121.31 (3) |
Gev—Dy—Dyiv | 107.82 (3) | Geiii—Al—Dyxi | 58.69 (3) |
Gevi—Dy—Dyiv | 134.77 (3) | Gexv—Al—Dyxi | 124.59 (3) |
Alvii—Dy—Dyiv | 99.42 (3) | Gexviii—Al—Dyxi | 55.41 (3) |
Alviii—Dy—Dyiv | 57.028 (13) | Dyxiii—Al—Dyxi | 65.94 (3) |
Alix—Dy—Dyiv | 99.42 (3) | Dyiii—Al—Dyxi | 114.06 (3) |
Alx—Dy—Dyiv | 57.028 (13) | Dyxix—Al—Dyxi | 180.000 (19) |
Dyxi—Dy—Dyiv | 151.358 (18) | Gexiii—Al—Dyxvii | 124.59 (3) |
Gei—Dy—Dyxii | 53.88 (4) | Geiii—Al—Dyxvii | 55.41 (3) |
Geii—Dy—Dyxii | 53.88 (4) | Gexv—Al—Dyxvii | 58.69 (3) |
Geiii—Dy—Dyxii | 107.82 (3) | Gexviii—Al—Dyxvii | 121.31 (3) |
Geiv—Dy—Dyxii | 134.77 (3) | Dyxiii—Al—Dyxvii | 79.35 (5) |
Gev—Dy—Dyxii | 134.77 (3) | Dyiii—Al—Dyxvii | 100.65 (5) |
Gevi—Dy—Dyxii | 107.82 (3) | Dyxix—Al—Dyxvii | 65.94 (3) |
Alvii—Dy—Dyxii | 57.028 (13) | Dyxi—Al—Dyxvii | 114.06 (3) |
Alviii—Dy—Dyxii | 99.42 (3) | Gexiii—Al—Dyvi | 55.41 (3) |
Alix—Dy—Dyxii | 57.028 (13) | Geiii—Al—Dyvi | 124.59 (3) |
Alx—Dy—Dyxii | 99.42 (3) | Gexv—Al—Dyvi | 121.31 (3) |
Dyxi—Dy—Dyxii | 151.358 (18) | Gexviii—Al—Dyvi | 58.69 (3) |
Dyiv—Dy—Dyxii | 57.28 (4) | Dyxiii—Al—Dyvi | 100.65 (5) |
Gei—Dy—Dyxiii | 108.780 (16) | Dyiii—Al—Dyvi | 79.35 (5) |
Geii—Dy—Dyxiii | 108.780 (16) | Dyxix—Al—Dyvi | 114.06 (3) |
Geiii—Dy—Dyxiii | 50.17 (4) | Dyxi—Al—Dyvi | 65.94 (3) |
Geiv—Dy—Dyxiii | 95.09 (4) | Dyxvii—Al—Dyvi | 180.000 (4) |
Gev—Dy—Dyxiii | 95.09 (4) | Gexiii—Al—Dyxx | 121.31 (3) |
Gevi—Dy—Dyxiii | 50.17 (4) | Geiii—Al—Dyxx | 58.69 (3) |
Alvii—Dy—Dyxiii | 57.028 (13) | Gexv—Al—Dyxx | 124.59 (3) |
Alviii—Dy—Dyxiii | 138.77 (3) | Gexviii—Al—Dyxx | 55.41 (3) |
Alix—Dy—Dyxiii | 57.028 (13) | Dyxiii—Al—Dyxx | 114.06 (3) |
Alx—Dy—Dyxiii | 138.77 (3) | Dyiii—Al—Dyxx | 65.94 (3) |
Dyxi—Dy—Dyxiii | 61.358 (18) | Dyxix—Al—Dyxx | 100.65 (5) |
Dyiv—Dy—Dyxiii | 147.28 (4) | Dyxi—Al—Dyxx | 79.35 (5) |
Dyxii—Dy—Dyxiii | 90.0 | Dyxvii—Al—Dyxx | 65.94 (3) |
Gei—Dy—Dyxiv | 108.780 (16) | Dyvi—Al—Dyxx | 114.06 (3) |
Geii—Dy—Dyxiv | 108.780 (16) | Gexiii—Al—Dyxxi | 58.69 (3) |
Geiii—Dy—Dyxiv | 95.09 (4) | Geiii—Al—Dyxxi | 121.31 (3) |
Geiv—Dy—Dyxiv | 50.17 (4) | Gexv—Al—Dyxxi | 55.41 (3) |
Gev—Dy—Dyxiv | 50.17 (4) | Gexviii—Al—Dyxxi | 124.59 (3) |
Gevi—Dy—Dyxiv | 95.09 (4) | Dyxiii—Al—Dyxxi | 65.94 (3) |
Alvii—Dy—Dyxiv | 138.77 (3) | Dyiii—Al—Dyxxi | 114.06 (3) |
Alviii—Dy—Dyxiv | 57.028 (13) | Dyxix—Al—Dyxxi | 79.35 (5) |
Alix—Dy—Dyxiv | 138.77 (3) | Dyxi—Al—Dyxxi | 100.65 (5) |
Alx—Dy—Dyxiv | 57.028 (13) | Dyxvii—Al—Dyxxi | 114.06 (3) |
Dyxi—Dy—Dyxiv | 61.358 (18) | Dyvi—Al—Dyxxi | 65.94 (3) |
Dyiv—Dy—Dyxiv | 90.0 | Dyxx—Al—Dyxxi | 180.000 (4) |
Dyxii—Dy—Dyxiv | 147.28 (4) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+1, −z; (iii) x−1/2, −y+1/2, −z; (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; (vii) x+1/2, −y+1/2, −z+1; (viii) x, y+1, z+1; (ix) x+1/2, −y+1/2, −z; (x) x, y+1, z; (xi) −x, −y+1, −z+1; (xii) x+1/2, −y+3/2, −z+1; (xiii) −x+1/2, y−1/2, z; (xiv) x−1/2, −y+3/2, −z+1; (xv) −x+1, −y, −z; (xvi) x+1, y, z; (xvii) −x+1/2, y−1/2, z−1; (xviii) x−1, y, z; (xix) x, y−1, z−1; (xx) −x, −y+1, −z; (xxi) x, y−1, z. |