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This is the first of two parts, where we report the structure determination of a novel family of cluster-based intermetallic phases of unprecedented complexity: cF444-Al63.6Ta36.4 (AT-19), a = 19.1663 (1) Å, V = 7040 Å3, cF(5928 - x)-Al56.6Cu3.9Ta39.5, x = 20 (ACT-45), a = 45.376 (1) Å, V = 93 428 Å3 and cF(23 256 - x)-Al55.4Cu5.4Ta39.1, x = 122 (ACT-71), a = 71.490 (4) Å, V = 365 372 Å3. The space group is F{\bar 4}3m in all three cases. These cluster-based structures are closely related to the class of Frank-Kasper phases. It is remarkable that all three structures show the same average structure that resembles the cubic Laves phase.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109014001/sn5082sup1.cif
Contains datablocks at19, act45, act71, publication_text

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082at19sup2.hkl
Contains datablock at19

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082act45sup3.hkl
Contains datablock act45

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082act71sup4.hkl
Contains datablock act71

Computing details top

Data collection: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19. Cell refinement: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19; XDS (Kabsch, 1993) for act45, act71. Data reduction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19; XDS (Kabsch, 1993) for act45, act71. Program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007) for act45, act71. For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(at19) top
Crystal data top
Al282.23Ta161.77Mo Kα radiation, λ = 0.71073 Å
Mr = 36886.85Cell parameters from 9013 reflections
Cubic, F43mθ = 4.3–66.6°
a = 19.1663 (1) ŵ = 63.41 mm1
V = 7040.68 (6) Å3T = 293 K
Z = 1Irregular, metallic light grey
F(000) = 154780.04 × 0.02 × 0.02 mm
Dx = 8.700 Mg m3
Data collection top
Goniometer Xcalibur, detector: Onyx CCD
diffractometer
5264 independent reflections
Radiation source: Enhance (Mo) X-ray Source3661 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.056
Detector resolution: 8.1188 pixels mm-1θmax = 67.3°, θmin = 4.3°
ω–scanh = 4935
Absorption correction: multi-scan
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
k = 4630
Tmin = 0.186, Tmax = 0.364l = 4948
33911 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0426P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.038(Δ/σ)max = 0.002
wR(F2) = 0.084Δρmax = 9.80 e Å3
S = 0.90Δρmin = 10.35 e Å3
5264 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairs
62 parametersAbsolute structure parameter: 0.548 (17)
0 restraints
Crystal data top
Al282.23Ta161.77Z = 1
Mr = 36886.85Mo Kα radiation
Cubic, F43mµ = 63.41 mm1
a = 19.1663 (1) ÅT = 293 K
V = 7040.68 (6) Å30.04 × 0.02 × 0.02 mm
Data collection top
Goniometer Xcalibur, detector: Onyx CCD
diffractometer
5264 independent reflections
Absorption correction: multi-scan
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
3661 reflections with I > 2σ(I)
Tmin = 0.186, Tmax = 0.364Rint = 0.056
33911 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0380 restraints
wR(F2) = 0.084Δρmax = 9.80 e Å3
S = 0.90Δρmin = 10.35 e Å3
5264 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairs
62 parametersAbsolute structure parameter: 0.548 (17)
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*/UeqOcc. (<1)
Ta10.00000.00000.00000.00525 (11)
Ta20.911720 (16)0.911720 (16)0.911720 (16)0.00984 (8)
Ta3A0.18428 (3)0.18428 (3)0.00740 (4)0.00570 (5)*0.817 (6)
Ta3B0.19052 (13)0.19052 (13)0.00006 (17)0.00570 (5)*0.183 (6)
Ta40.25000.25000.25000.00585 (12)
Ta50.156905 (15)0.156905 (15)0.156905 (15)0.00663 (6)
Ta60.406582 (13)0.406582 (13)0.406582 (13)0.00521 (6)
Ta70.656028 (10)0.656028 (10)0.527230 (14)0.00735 (4)
Ta80.75000.75000.75000.00539 (11)
Al1A0.04698 (14)0.04698 (14)0.14065 (18)0.0086 (6)*0.712 (10)
Al1B0.0290 (7)0.0290 (7)0.1449 (9)0.0086 (6)*0.144 (5)
Al1C0.0754 (5)0.0754 (5)0.0942 (7)0.0086 (6)*0.144 (5)
Al20.29609 (9)0.29609 (9)0.39545 (12)0.0084 (3)*
Al30.42297 (14)0.42297 (14)0.26287 (19)0.0102 (3)*0.8797 (18)
AL3T0.4322 (1)0.4322 (1)0.24154 (15)0.0102 (3)*0.1203 (18)
Al40.55230 (19)0.55230 (19)0.55230 (19)0.0238 (11)*
Al50.6606 (2)0.50000.50000.0190 (7)*
Al60.8427 (5)0.8279 (3)0.8279 (3)0.022 (2)*0.33
Al70.66720 (12)0.66720 (12)0.66720 (12)0.0085 (6)*
Al80.9003 (3)0.7581 (2)0.7581 (2)0.0190 (12)*0.50
Al9A0.9261 (3)0.9261 (3)0.7651 (2)0.0084 (5)*0.79 (3)
Al9B0.9152 (12)0.9152 (12)0.7694 (9)0.0084 (5)*0.21 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ta10.00525 (11)0.00525 (11)0.00525 (11)0.0000.0000.000
Ta20.00984 (8)0.00984 (8)0.00984 (8)0.00051 (8)0.00051 (8)0.00051 (8)
Ta40.00585 (12)0.00585 (12)0.00585 (12)0.0000.0000.000
Ta50.00663 (6)0.00663 (6)0.00663 (6)0.00206 (8)0.00206 (8)0.00206 (8)
Ta60.00521 (6)0.00521 (6)0.00521 (6)0.00035 (6)0.00035 (6)0.00035 (6)
Ta70.00838 (5)0.00838 (5)0.00531 (7)0.00026 (8)0.00054 (5)0.00054 (5)
Ta80.00539 (11)0.00539 (11)0.00539 (11)0.0000.0000.000
Bond lengths (Å) top
Ta1—Al1C2.727 (14)Al1B—AL3Txxix2.130 (18)
Ta1—Al1Ci2.727 (14)Al1B—Al3xxix2.608 (18)
Ta1—Al1Cii2.727 (14)Al1B—Ta2xlii2.743 (9)
Ta1—Al1Ciii2.727 (14)Al1B—Ta2xliii2.743 (9)
Ta1—Al1Civ2.727 (14)Al1B—Al9Axliii2.758 (14)
Ta1—Al1Cv2.727 (14)Al1B—Al9Axlii2.758 (14)
Ta1—Al1Cvi2.727 (14)Al1B—Al1Ai2.867 (18)
Ta1—Al1Cvii2.727 (14)Al1C—Al1Cii0.51 (2)
Ta1—Al1Cviii2.727 (14)Al1C—Al1Ci0.51 (2)
Ta1—Al1Cix2.727 (14)Al1C—Al1Aii1.638 (9)
Ta1—Al1Cx2.727 (14)Al1C—Al1Ai1.638 (9)
Ta1—Al1Cxi2.727 (14)Al1C—Al1Bii2.03 (2)
Ta2—Al62.629 (8)Al1C—Al1Bi2.03 (2)
Ta2—Al6ii2.629 (8)Al1C—AL3Txxix2.831 (14)
Ta2—Al6i2.629 (8)Al1C—Al1Bx2.99 (2)
Ta2—Al9B2.729 (17)Al2—Al2xxix2.499 (5)
Ta2—Al9Bi2.729 (17)Al2—Al3ii2.569 (4)
Ta2—Al9Bii2.729 (17)Al2—Al3i2.569 (4)
Ta2—Al1Bxii2.743 (9)Al2—Al2ii2.693 (4)
Ta2—Al1Bxiii2.743 (9)Al2—Al2i2.693 (4)
Ta2—Al1Bxiv2.743 (9)Al2—Ta7xxxii2.840 (2)
Ta2—Al1Bxv2.743 (9)Al2—Ta3Bxxiii2.859 (2)
Ta2—Al1Bxvi2.743 (9)Al2—Ta3Bxxii2.859 (2)
Ta2—Al1Bxvii2.743 (9)Al2—Ta3Axxiii2.8638 (19)
Ta3A—Al8xviii2.579 (6)Al2—Ta3Axxii2.8638 (19)
Ta3A—AL3Txix2.7435 (14)Al2—AL3Tii2.896 (3)
Ta3A—AL3Txx2.7435 (14)Al2—AL3Ti2.896 (3)
Ta3A—Al9Bxviii2.747 (6)Al3—Al1Axxix2.480 (5)
Ta3A—Al9Bxxi2.747 (6)Al3—Al5xxx2.552 (4)
Ta3A—Al9Axviii2.801 (2)Al3—Al2ii2.568 (4)
Ta3A—Al9Axxi2.801 (2)Al3—Al2i2.568 (4)
Ta3A—Al1Ai2.864 (2)Al3—Al1Bxxix2.608 (18)
Ta3A—Al1Aii2.864 (2)Al3—Ta3Axxviii2.8767 (18)
Ta3A—Al2xxii2.8639 (19)Al3—Ta3Axxv2.8767 (18)
Ta3A—Al2xxiii2.8639 (19)Al3—Al9Axliv2.943 (6)
Ta3A—Al8xxiv2.866 (6)Al3—Al9Axlv2.943 (6)
Ta3B—Al8xviii2.365 (7)Al3—Ta7xxx2.9499 (18)
Ta3B—Al8xxiv2.648 (7)Al3—Ta7xxxi2.9499 (18)
Ta3B—Al9Bxviii2.709 (7)AL3T—Al1Axxix2.015 (5)
Ta3B—Al9Bxxi2.709 (7)AL3T—Al1Bxxix2.130 (18)
Ta3B—Al9Axviii2.780 (3)AL3T—Al5xxx2.627 (4)
Ta3B—Al9Axxi2.780 (3)AL3T—Al9Axliv2.723 (6)
Ta3B—Al2xxii2.859 (2)AL3T—Al9Axlv2.723 (6)
Ta3B—Al2xxiii2.859 (2)AL3T—Ta3Axxv2.7435 (14)
Ta3B—AL3Txx2.859 (3)AL3T—Ta3Axxviii2.7435 (14)
Ta3B—AL3Txix2.859 (3)AL3T—Al1Cxxix2.831 (14)
Ta3B—Al3xx2.972 (3)AL3T—Ta3Bxxviii2.859 (3)
Ta3B—Al3xix2.972 (3)AL3T—Ta3Bxxv2.859 (3)
Ta4—Al23.055 (2)AL3T—Al2ii2.896 (3)
Ta4—Al2ii3.055 (2)AL3T—Al2i2.896 (3)
Ta4—Al2i3.055 (2)Al4—Al5ii2.514 (4)
Ta4—Al2xxv3.055 (2)Al4—Al5i2.514 (4)
Ta4—Al2xxvi3.055 (2)Al4—Al52.514 (4)
Ta4—Al2xxvii3.055 (2)Al4—Al4xlvi2.835 (10)
Ta4—Al2xxviii3.055 (2)Al4—Al4xlvii2.835 (10)
Ta4—Al2xxiii3.055 (2)Al4—Al4xxxii2.835 (10)
Ta4—Al2xxii3.055 (2)Al4—Ta7ii2.852 (4)
Ta4—Al2xx3.055 (2)Al4—Ta7i2.852 (4)
Ta4—Al2xix3.055 (2)Al4—Ta6xlvi3.0069 (15)
Ta4—Al2xxix3.055 (2)Al4—Ta6xxxii3.0069 (15)
Ta5—Al1Cii2.515 (14)Al4—Ta6xlvii3.0069 (15)
Ta5—Al1Ci2.515 (14)Al5—Al4xlvi2.514 (4)
Ta5—Al1C2.515 (14)Al5—Al3xlviii2.551 (4)
Ta5—AL3Txix2.908 (3)Al5—Al3xxxvi2.551 (4)
Ta5—AL3Txxix2.908 (3)Al5—AL3Txlviii2.627 (4)
Ta5—AL3Txx2.908 (3)Al5—AL3Txxxvi2.627 (4)
Ta5—Ta3Ai2.9600 (9)Al5—Al9Axxxiv2.833 (8)
Ta5—Ta3Aii2.9600 (9)Al5—Al9Axlix2.833 (8)
Ta5—Al3xx2.969 (3)Al5—Ta6xlvii2.841 (2)
Ta5—Al3xix2.969 (3)Al5—Ta6xxxii2.841 (2)
Ta5—Al3xxix2.969 (3)Al5—Ta7l3.0370 (2)
Ta6—Al3ii2.790 (4)Al6—Al6ii0.40 (2)
Ta6—Al3i2.790 (4)Al6—Al6i0.40 (2)
Ta6—Al32.790 (4)Al6—Al82.190 (13)
Ta6—Al5xxx2.841 (2)Al6—Al9B2.45 (3)
Ta6—Al5xxxi2.841 (2)Al6—Al9Bii2.45 (3)
Ta6—Al5xxxii2.841 (2)Al6—Al8ii2.519 (9)
Ta6—Ta7xxxii2.8683 (3)Al6—Al8i2.519 (9)
Ta6—Ta7xxxi2.8683 (3)Al6—Al8xxxviii2.580 (13)
Ta6—Ta7xxx2.8683 (3)Al6—Al9Aii2.746 (10)
Ta6—Al2i3.002 (2)Al6—Al9A2.746 (10)
Ta6—Al2ii3.002 (2)Al6—Al9Bi2.75 (3)
Ta6—Al23.002 (2)Al7—Al8xxxv2.600 (3)
Ta7—Al72.700 (3)Al7—Al8xxxiii2.600 (3)
Ta7—Al9Axxxiii2.765 (3)Al7—Al8xli2.600 (3)
Ta7—Al9Axxxiv2.765 (3)Al7—Al8xxxiv2.600 (3)
Ta7—Al9Bxxxiii2.793 (12)Al7—Al8xxxix2.600 (3)
Ta7—Al9Bxxxiv2.793 (12)Al7—Al8xl2.600 (3)
Ta7—Al2xxxii2.840 (2)Al7—Ta7ii2.700 (3)
Ta7—Al42.852 (4)Al7—Ta7i2.700 (3)
Ta7—Ta6xxxii2.8683 (3)Al7—Al9Bxxxiii2.97 (2)
Ta7—Al8xxxiii2.909 (3)Al7—Al9Bxl2.97 (2)
Ta7—Al8xxxv2.909 (3)Al8—Al8xxxviii0.440 (12)
Ta7—Al3xxxvi2.9499 (18)Al8—Ta3Bli2.365 (7)
Ta7—Al3xxxvii2.9499 (18)Al8—Al6ii2.519 (9)
Ta8—Al7xxxviii2.749 (4)Al8—Al6i2.519 (9)
Ta8—Al7xxxix2.749 (4)Al8—Ta3Ali2.578 (6)
Ta8—Al7xl2.749 (4)Al8—Al6xxxviii2.579 (13)
Ta8—Al72.749 (4)Al8—Al7xxxix2.600 (3)
Ta8—Al6i2.759 (8)Al8—Al7xl2.600 (3)
Ta8—Al6ii2.759 (8)Al8—Ta3Blii2.648 (7)
Ta8—Al6xli2.759 (8)Al8—Ta3Alii2.866 (6)
Ta8—Al6xxxiv2.759 (8)Al9A—AL3Tliii2.723 (6)
Ta8—Al6xl2.759 (8)Al9A—AL3Tliv2.723 (6)
Ta8—Al6xxxix2.759 (8)Al9A—Al6i2.746 (10)
Ta8—Al6xxxv2.759 (8)Al9A—Al1Bxv2.758 (14)
Ta8—Al6xxxiii2.759 (8)Al9A—Al1Bxvii2.758 (14)
Al1A—Al1C1.176 (14)Al9A—Ta7lv2.765 (3)
Al1A—Al1Cii1.638 (9)Al9A—Ta7xli2.765 (3)
Al1A—Al1Ci1.638 (9)Al9A—Ta3Blvi2.780 (3)
Al1A—AL3Txxix2.015 (5)Al9A—Ta3Bli2.780 (3)
Al1A—Al1Bx2.06 (2)Al9A—Ta3Alvi2.801 (2)
Al1A—Al3xxix2.480 (5)Al9A—Ta3Ali2.801 (2)
Al1A—Al1Aii2.539 (6)Al9B—Al6i2.45 (3)
Al1A—Al1Ai2.539 (6)Al9B—Ta3Blvi2.709 (7)
Al1A—Al1Ax2.547 (8)Al9B—Ta3Bli2.709 (7)
Al1A—Ta3Ai2.864 (2)Al9B—Ta3Ali2.747 (6)
Al1A—Ta3Aii2.864 (2)Al9B—Ta3Alvi2.747 (6)
Al1A—Al1Bii2.867 (18)Al9B—Al6ii2.75 (3)
Al1B—Al1Bx1.57 (4)Al9B—Ta7lv2.793 (12)
Al1B—Al1C1.59 (3)Al9B—Ta7xli2.793 (12)
Al1B—Al1Cii2.03 (2)Al9B—Al1Bxvii2.93 (2)
Al1B—Al1Ci2.03 (2)Al9B—Al1Bxv2.93 (2)
Al1B—Al1Ax2.06 (2)
Symmetry codes: (i) z, x, y; (ii) y, z, x; (iii) z, x, y; (iv) z, x, y; (v) x, y, z; (vi) x, y, z; (vii) y, z, x; (viii) y, z, x; (ix) z, x, y; (x) x, y, z; (xi) y, z, x; (xii) y+1, z+1, x+1; (xiii) y+1, z+1, x+1; (xiv) z+1, x+1, y+1; (xv) x+1, y+1, z+1; (xvi) z+1, x+1, y+1; (xvii) x+1, y+1, z+1; (xviii) y+1, z+1, x1; (xix) z, x+1/2, y+1/2; (xx) y+1/2, z, x+1/2; (xxi) z+1, x+1, y1; (xxii) x, y+1/2, z+1/2; (xxiii) x+1/2, y, z+1/2; (xxiv) y1/2, z1/2, x1; (xxv) y+1/2, z+1/2, x; (xxvi) y, z+1/2, x+1/2; (xxvii) z+1/2, x, y+1/2; (xxviii) z+1/2, x+1/2, y; (xxix) x+1/2, y+1/2, z; (xxx) y+1, z, x+1; (xxxi) z, x+1, y+1; (xxxii) x+1, y+1, z; (xxxiii) y+3/2, z, x+3/2; (xxxiv) z, x+3/2, y+3/2; (xxxv) y, z+3/2, x+3/2; (xxxvi) z+1, x+1, y; (xxxvii) y+1, z+1, x; (xxxviii) x, y+3/2, z+3/2; (xxxix) x+3/2, y, z+3/2; (xl) x+3/2, y+3/2, z; (xli) z+3/2, x+3/2, y; (xlii) x+1, y1, z+1; (xliii) x1, y+1, z+1; (xliv) x1/2, y+3/2, z+1; (xlv) x+3/2, y1/2, z+1; (xlvi) x, y+1, z+1; (xlvii) x+1, y, z+1; (xlviii) z+1, x, y+1; (xlix) z, x1/2, y1/2; (l) y, z+1, x+1; (li) z+1, x+1, y+1; (lii) z+1, x+1/2, y+1/2; (liii) x+1/2, y+3/2, z+1; (liv) x+3/2, y+1/2, z+1; (lv) y+3/2, z+3/2, x; (lvi) y+1, z+1, x+1.
(act45) top
Crystal data top
Al3339.80Cu231.95Ta2336Synchrotron radiation, λ = 0.69260 Å
Mr = 527545.12Cell parameters from 81399 reflections
Cubic, F43mθ = 2.8–28.8°
a = 45.376 (1) ŵ = 70.11 mm1
V = 93428 (4) Å3T = 293 K
Z = 1Irregular, metallic light grey
F(000) = 2206720.03 × 0.02 × 0.02 mm
Dx = 9.376 Mg m3
Data collection top
MAR345 image plate
diffractometer
12010 independent reflections
Radiation source: bending magnet11816 reflections with I > 2σ(I)
Si(111) double crystal monochromatorRint = 0.057
φ–scansθmax = 28.8°, θmin = 2.8°
Absorption correction: multi-scan
XDS (Kabsch, 1993)
h = 6360
Tmin = 0.273, Tmax = 0.419k = 5955
157953 measured reflectionsl = 6363
Refinement top
Refinement on F2Primary atom site location: charge flipping
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.019 w = 1/[σ2(Fo2) + (0.0206P)2 + 3145.467P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.046(Δ/σ)max = 0.003
S = 1.08Δρmax = 4.34 e Å3
12010 reflectionsΔρmin = 2.79 e Å3
520 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairs
0 restraintsAbsolute structure parameter: 0.376 (5)
Crystal data top
Al3339.80Cu231.95Ta2336Z = 1
Mr = 527545.12Synchrotron radiation, λ = 0.69260 Å
Cubic, F43mµ = 70.11 mm1
a = 45.376 (1) ÅT = 293 K
V = 93428 (4) Å30.03 × 0.02 × 0.02 mm
Data collection top
MAR345 image plate
diffractometer
12010 independent reflections
Absorption correction: multi-scan
XDS (Kabsch, 1993)
11816 reflections with I > 2σ(I)
Tmin = 0.273, Tmax = 0.419Rint = 0.057
157953 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.019 w = 1/[σ2(Fo2) + (0.0206P)2 + 3145.467P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.046Δρmax = 4.34 e Å3
S = 1.08Δρmin = 2.79 e Å3
12010 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairs
520 parametersAbsolute structure parameter: 0.376 (5)
0 restraints
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*/UeqOcc. (<1)
Ta10.423734 (7)0.076266 (7)0.076266 (7)0.00329 (9)
Ta20.25000.25000.25000.00266 (18)
Ta30.144737 (7)0.066059 (5)0.066059 (5)0.00324 (6)
Ta40.287472 (5)0.212528 (5)0.076893 (7)0.00319 (6)
Ta50.461261 (7)0.038739 (7)0.038739 (7)0.00257 (10)
Ta60.382695 (7)0.039585 (5)0.039585 (5)0.00313 (6)
Ta70.172325 (5)0.172325 (5)0.041269 (7)0.00309 (6)
Ta80.144615 (7)0.144615 (7)0.144615 (7)0.00308 (10)
Ta90.261590 (7)0.184526 (5)0.184526 (5)0.00337 (6)
Ta100.236779 (5)0.106862 (5)0.025430 (5)0.00470 (4)
Ta110.382845 (5)0.117155 (5)0.036226 (7)0.00448 (6)
Ta120.355346 (5)0.144654 (5)0.065463 (7)0.00353 (6)
Ta130.315732 (5)0.104699 (5)0.050410 (5)0.00364 (4)
Ta140.210677 (7)0.210677 (7)0.210677 (7)0.00282 (10)
Ta150.247342 (5)0.171895 (5)0.117242 (5)0.00438 (4)
Ta160.328063 (5)0.171937 (5)0.036428 (7)0.00433 (6)
Ta170.25000.25000.040746 (10)0.00244 (9)
Ta180.251844 (5)0.172493 (5)0.038065 (5)0.00361 (5)
Ta190.317999 (7)0.025222 (5)0.025222 (5)0.00311 (6)
Ta200.211830 (7)0.211830 (7)0.211830 (7)0.00303 (10)
Ta210.039643 (7)0.039643 (7)0.039643 (7)0.00422 (10)
Ta220.316165 (5)0.183835 (5)0.026723 (7)0.00285 (6)
Ta230.105066 (8)0.027088 (5)0.027088 (5)0.00598 (6)
Ta240.174599 (7)0.036333 (5)0.036333 (5)0.00292 (6)
Ta250.213490 (5)0.213490 (5)0.003282 (7)0.00317 (6)
Ta260.208248 (7)0.076960 (5)0.076960 (5)0.00307 (6)
Ta270.210837 (7)0.078026 (6)0.078026 (6)0.00519 (6)
Ta280.133041 (5)0.078667 (5)0.000004 (5)0.00510 (5)
Ta290.237158 (6)0.185367 (5)0.103964 (5)0.00621 (5)
Ta300.279734 (7)0.142144 (5)0.142144 (5)0.00469 (6)
Ta310.210060 (10)0.00000.00000.00267 (9)
Ta320.210632 (7)0.132640 (5)0.132640 (5)0.00566 (6)
Ta330.287722 (5)0.076762 (5)0.002501 (5)0.00306 (5)
Ta340.145191 (7)0.145191 (7)0.145191 (7)0.00340 (10)
Ta350.246382 (7)0.036036 (5)0.036036 (5)0.00306 (6)
Ta360.141591 (7)0.068996 (5)0.068996 (5)0.00309 (6)
Ta370.279573 (7)0.068589 (5)0.068589 (5)0.00427 (6)
Ta380.355419 (7)0.144581 (7)0.144581 (7)0.00325 (10)
Ta390.289445 (5)0.210555 (5)0.133025 (7)0.00445 (6)
Ta400.184082 (5)0.184082 (5)0.105311 (7)0.00287 (6)
Ta410.261301 (7)0.105036 (5)0.105036 (5)0.00358 (6)
Ta420.422353 (10)0.00000.00000.00338 (8)
Ta430.185024 (5)0.106982 (5)0.026151 (5)0.00367 (5)
Ta440.394768 (5)0.105232 (5)0.026594 (7)0.00296 (6)
Ta450.245845 (7)0.174265 (5)0.174265 (5)0.00363 (6)
Ta460.106124 (7)0.106124 (7)0.106124 (7)0.00257 (10)
Ta470.105791 (7)0.105791 (7)0.105791 (7)0.00512 (10)
Ta490.317177 (7)0.105477 (5)0.105477 (5)0.00285 (6)
Ta500.00000.00000.00000.0050 (2)
Ta510.316740 (7)0.183260 (7)0.183260 (7)0.00485 (10)
T52A0.177165 (19)0.177165 (19)0.03023 (2)0.00918 (13)*0.33
T52B0.174984 (16)0.186951 (17)0.035196 (17)0.00918 (13)*0.33
T53S0.03408 (3)0.03408 (3)0.04001 (5)0.0078 (4)*0.17
M1CS0.07968 (18)0.06669 (13)0.06669 (13)0.0088 (12)*0.17
M1TS0.07280 (4)0.07280 (4)0.06740 (6)0.0088 (6)*0.17
M2A0.21803 (3)0.21803 (3)0.15018 (5)0.00643 (16)*0.880 (6)
M2C0.21803 (3)0.21803 (3)0.15018 (5)0.00643 (16)*0.120 (6)
M3A0.36414 (3)0.01896 (2)0.01896 (2)0.00643 (16)*0.569 (6)
M3C0.36414 (3)0.01896 (2)0.01896 (2)0.00643 (16)*0.431 (6)
M4A0.23061 (3)0.23061 (3)0.09875 (4)0.00643 (16)*0.743 (6)
M4C0.23061 (3)0.23061 (3)0.09875 (4)0.00643 (16)*0.257 (6)
M5A0.44065 (3)0.05935 (3)0.01966 (4)0.00643 (16)*0.689 (6)
M5C0.44065 (3)0.05935 (3)0.01966 (4)0.00643 (16)*0.311 (6)
M6A0.37426 (4)0.08492 (3)0.08492 (3)0.00643 (16)*0.748 (6)
M6C0.37426 (4)0.08492 (3)0.08492 (3)0.00643 (16)*0.252 (6)
M7A0.40225 (3)0.05856 (3)0.01953 (3)0.00643 (16)*0.824 (4)
M7C0.40225 (3)0.05856 (3)0.01953 (3)0.00643 (16)*0.176 (4)
M8A0.23070 (3)0.19114 (3)0.05947 (3)0.00643 (16)*0.881 (4)
M8C0.23070 (3)0.19114 (3)0.05947 (3)0.00643 (16)*0.119 (4)
M9A0.26990 (3)0.19088 (3)0.02016 (3)0.00643 (16)*0.763 (5)
M9C0.26990 (3)0.19088 (3)0.02016 (3)0.00643 (16)*0.237 (5)
M10A0.26966 (3)0.23034 (3)0.01894 (4)0.00643 (16)*0.793 (6)
M10C0.26966 (3)0.23034 (3)0.01894 (4)0.00643 (16)*0.207 (6)
M11A0.47993 (5)0.02007 (5)0.02007 (5)0.00643 (16)*0.905 (10)
M11C0.47993 (5)0.02007 (5)0.02007 (5)0.00643 (16)*0.095 (10)
M12A0.25041 (2)0.10791 (2)0.03949 (2)0.00643 (16)*0.450 (5)
M12C0.25041 (2)0.10791 (2)0.03949 (2)0.00643 (16)*0.550 (5)
M13A0.25000.25000.10223 (5)0.00643 (16)*0.477 (8)
M13C0.25000.25000.10223 (5)0.00643 (16)*0.523 (8)
M14A0.33508 (3)0.08455 (4)0.04536 (4)0.00643 (16)*0.902 (4)
M14C0.33508 (3)0.08455 (4)0.04536 (4)0.00643 (16)*0.098 (4)
M15A0.31831 (4)0.04029 (3)0.04029 (3)0.00643 (16)*0.733 (6)
M15C0.31831 (4)0.04029 (3)0.04029 (3)0.00643 (16)*0.267 (6)
M16A0.37536 (5)0.12464 (5)0.12464 (5)0.00643 (16)*0.937 (9)
M16C0.37536 (5)0.12464 (5)0.12464 (5)0.00643 (16)*0.063 (9)
M17A0.25000.25000.18151 (6)0.00643 (16)*0.712 (8)
M17C0.25000.25000.18151 (6)0.00643 (16)*0.288 (8)
Al10.29427 (4)0.12412 (4)0.04628 (4)0.0078 (3)*
Al30.20630 (5)0.12568 (4)0.12568 (4)0.0045 (4)*
Al40.36278 (6)0.07050 (4)0.07050 (4)0.0090 (5)*
Al50.12494 (4)0.12494 (4)0.04400 (5)0.0046 (4)*
Al60.22107 (4)0.22107 (4)0.05694 (6)0.0108 (5)*
Al70.10154 (6)0.03560 (4)0.03560 (4)0.0084 (5)*
Al80.28123 (4)0.15140 (4)0.07035 (4)0.0079 (3)*
Al90.17463 (5)0.11210 (5)0.03787 (5)0.0117 (4)*
Al100.14279 (4)0.14279 (4)0.07441 (6)0.0067 (5)*
Al110.28201 (4)0.13867 (4)0.00735 (4)0.0026 (3)*
Al120.32070 (6)0.17930 (6)0.17930 (6)0.0077 (8)*
Al130.27093 (4)0.22907 (4)0.18923 (5)0.0033 (4)*
Al140.33399 (4)0.16601 (4)0.12501 (5)0.0035 (4)*
Al150.27164 (5)0.01916 (4)0.01916 (4)0.0058 (5)*
Al160.22922 (4)0.06163 (4)0.01882 (4)0.0061 (3)*
Al170.21817 (4)0.13853 (4)0.07146 (4)0.0017 (3)*
Al180.19031 (4)0.06227 (4)0.02038 (4)0.0058 (3)*
Al190.27186 (6)0.22814 (6)0.22814 (6)0.0078 (8)*
Al200.22865 (4)0.22865 (4)0.14828 (5)0.0057 (4)*
Al210.42759 (6)0.07241 (6)0.07241 (6)0.0069 (8)*
Al220.14292 (4)0.14292 (4)0.00328 (7)0.0116 (5)*
Al230.15027 (6)0.01963 (4)0.01963 (4)0.0069 (4)*
Al240.32063 (6)0.10966 (4)0.10966 (4)0.0064 (5)*
Al250.27156 (6)0.06230 (4)0.06230 (4)0.0071 (5)*
Al260.29349 (4)0.16449 (4)0.08581 (4)0.0073 (3)*
Al270.34992 (4)0.07183 (4)0.00702 (4)0.0038 (3)*
Al280.18984 (4)0.18984 (4)0.14821 (6)0.0116 (5)*
Al290.28118 (4)0.21882 (4)0.13777 (6)0.0071 (5)*
Al300.20606 (5)0.16417 (4)0.16417 (4)0.0049 (4)*
Al310.33596 (4)0.12564 (4)0.00468 (4)0.0047 (3)*
Al320.07012 (5)0.07012 (5)0.00472 (7)0.0134 (6)*
Al330.28211 (4)0.21789 (4)0.07130 (5)0.0042 (4)*
Al340.16493 (4)0.12459 (4)0.08438 (4)0.0043 (3)*
Al350.08571 (4)0.08571 (4)0.04448 (6)0.0077 (4)*
Al360.35577 (8)0.14423 (8)0.08129 (8)0.0373 (12)
Al370.29194 (8)0.14439 (5)0.14439 (5)0.0372 (11)
Al380.32019 (8)0.17981 (8)0.10934 (11)0.0445 (13)
Al390.39075 (11)0.10925 (11)0.10925 (11)0.050 (2)
Al400.11132 (7)0.11132 (7)0.04662 (7)0.0276 (8)
Al410.17333 (7)0.17333 (7)0.09809 (8)0.0303 (8)
Al420.22053 (5)0.15352 (4)0.00995 (5)0.0144 (4)
A43S0.00515 (8)0.05925 (13)0.00515 (8)0.0170 (12)*0.50
A44S0.10084 (7)0.10970 (7)0.16490 (8)0.0112 (8)*0.50
A45A0.25456 (5)0.12490 (5)0.08586 (5)0.0069 (6)*0.745 (7)
A45B0.2573 (3)0.1102 (3)0.1014 (3)0.0069 (6)*0.128 (4)
A46A0.13713 (17)0.21995 (19)0.07379 (17)0.0115 (6)*0.280 (6)
A46B0.14327 (6)0.20737 (7)0.06888 (6)0.0115 (6)*0.720 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ta10.00329 (9)0.00329 (9)0.00329 (9)0.00013 (10)0.00013 (10)0.00013 (10)
Ta20.00266 (18)0.00266 (18)0.00266 (18)0.0000.0000.000
Ta30.00383 (13)0.00295 (8)0.00295 (8)0.00024 (7)0.00024 (7)0.00047 (10)
Ta40.00310 (8)0.00310 (8)0.00336 (13)0.00016 (10)0.00005 (7)0.00005 (7)
Ta50.00257 (10)0.00257 (10)0.00257 (10)0.00024 (10)0.00024 (10)0.00024 (10)
Ta60.00306 (13)0.00317 (8)0.00317 (8)0.00012 (7)0.00012 (7)0.00018 (10)
Ta70.00297 (8)0.00297 (8)0.00334 (12)0.00049 (10)0.00040 (7)0.00040 (7)
Ta80.00308 (10)0.00308 (10)0.00308 (10)0.00023 (10)0.00023 (10)0.00023 (10)
Ta90.00320 (13)0.00345 (8)0.00345 (8)0.00061 (7)0.00061 (7)0.00039 (10)
Ta100.00425 (9)0.00396 (9)0.00589 (10)0.00114 (7)0.00223 (7)0.00079 (7)
Ta110.00408 (8)0.00408 (8)0.00526 (13)0.00119 (10)0.00156 (7)0.00156 (7)
Ta120.00362 (9)0.00362 (9)0.00336 (13)0.00025 (10)0.00008 (7)0.00008 (7)
Ta130.00395 (9)0.00367 (9)0.00329 (9)0.00040 (7)0.00050 (7)0.00058 (7)
Ta140.00282 (10)0.00282 (10)0.00282 (10)0.00054 (10)0.00054 (10)0.00054 (10)
Ta150.00520 (10)0.00408 (9)0.00385 (9)0.00138 (7)0.00129 (7)0.00088 (7)
Ta160.00377 (8)0.00377 (8)0.00544 (13)0.00081 (10)0.00145 (7)0.00145 (7)
Ta170.00235 (12)0.00235 (12)0.00262 (18)0.00036 (14)0.0000.000
Ta180.00348 (9)0.00346 (10)0.00387 (9)0.00015 (7)0.00032 (8)0.00116 (8)
Ta190.00324 (12)0.00305 (8)0.00305 (8)0.00019 (7)0.00019 (7)0.00012 (10)
Ta200.00303 (10)0.00303 (10)0.00303 (10)0.00028 (10)0.00028 (10)0.00028 (10)
Ta210.00422 (10)0.00422 (10)0.00422 (10)0.00077 (10)0.00077 (10)0.00077 (10)
Ta220.00282 (8)0.00282 (8)0.00292 (13)0.00031 (10)0.00001 (7)0.00001 (7)
Ta230.00788 (14)0.00503 (9)0.00503 (9)0.00298 (8)0.00298 (8)0.00153 (11)
Ta240.00276 (13)0.00300 (8)0.00300 (8)0.00014 (7)0.00014 (7)0.00030 (10)
Ta250.00312 (8)0.00312 (8)0.00328 (13)0.00021 (10)0.00024 (7)0.00024 (7)
Ta260.00363 (13)0.00279 (8)0.00279 (8)0.00001 (7)0.00001 (7)0.00036 (10)
Ta270.00469 (13)0.00544 (9)0.00544 (9)0.00219 (8)0.00219 (8)0.00268 (11)
Ta280.00427 (10)0.00439 (10)0.00663 (10)0.00087 (8)0.00179 (7)0.00208 (8)
Ta290.00735 (10)0.00635 (10)0.00493 (10)0.00354 (8)0.00253 (7)0.00159 (8)
Ta300.00314 (13)0.00546 (8)0.00546 (8)0.00116 (7)0.00116 (7)0.00261 (11)
Ta310.00260 (18)0.00271 (12)0.00271 (12)0.0000.0000.00031 (14)
Ta320.00471 (13)0.00613 (9)0.00613 (9)0.00145 (8)0.00145 (8)0.00260 (11)
Ta330.00286 (9)0.00292 (10)0.00339 (9)0.00072 (7)0.00006 (7)0.00018 (8)
Ta340.00340 (10)0.00340 (10)0.00340 (10)0.00018 (10)0.00018 (10)0.00018 (10)
Ta350.00334 (13)0.00292 (8)0.00292 (8)0.00018 (7)0.00018 (7)0.00011 (10)
Ta360.00314 (12)0.00306 (8)0.00306 (8)0.00016 (7)0.00016 (7)0.00084 (10)
Ta370.00333 (13)0.00475 (8)0.00475 (8)0.00102 (7)0.00102 (7)0.00172 (10)
Ta380.00325 (10)0.00325 (10)0.00325 (10)0.00019 (10)0.00019 (10)0.00019 (10)
Ta390.00504 (9)0.00504 (9)0.00325 (13)0.00128 (11)0.00037 (7)0.00037 (7)
Ta400.00291 (8)0.00291 (8)0.00281 (13)0.00016 (10)0.00009 (7)0.00009 (7)
Ta410.00315 (13)0.00379 (8)0.00379 (8)0.00041 (7)0.00041 (7)0.00034 (10)
Ta420.00274 (18)0.00371 (11)0.00371 (11)0.0000.0000.00032 (14)
Ta430.00354 (9)0.00393 (9)0.00354 (10)0.00040 (8)0.00057 (7)0.00109 (7)
Ta440.00288 (8)0.00288 (8)0.00313 (13)0.00023 (11)0.00002 (7)0.00002 (7)
Ta450.00444 (13)0.00322 (8)0.00322 (8)0.00023 (7)0.00023 (7)0.00012 (10)
Ta460.00257 (10)0.00257 (10)0.00257 (10)0.00013 (10)0.00013 (10)0.00013 (10)
Ta470.00512 (10)0.00512 (10)0.00512 (10)0.00111 (10)0.00111 (10)0.00111 (10)
Ta490.00300 (13)0.00278 (9)0.00278 (9)0.00001 (7)0.00001 (7)0.00005 (11)
Ta500.0050 (2)0.0050 (2)0.0050 (2)0.0000.0000.000
Ta510.00485 (10)0.00485 (10)0.00485 (10)0.00066 (10)0.00066 (10)0.00066 (10)
Al360.0506 (19)0.0506 (19)0.0108 (15)0.049 (2)0.0006 (12)0.0006 (12)
Al370.0100 (15)0.0508 (19)0.0508 (19)0.0004 (8)0.0004 (8)0.042 (2)
Al380.0451 (17)0.0451 (17)0.043 (3)0.010 (2)0.0156 (14)0.0156 (14)
Al390.050 (2)0.050 (2)0.050 (2)0.012 (2)0.012 (2)0.012 (2)
Al400.0359 (13)0.0359 (13)0.0111 (14)0.0324 (16)0.0121 (11)0.0121 (11)
Al410.0370 (13)0.0370 (13)0.0169 (16)0.0037 (16)0.0076 (11)0.0076 (11)
Al420.0180 (10)0.0043 (8)0.0208 (10)0.0020 (7)0.0143 (8)0.0020 (7)
Bond lengths (Å) top
Ta1—Al392.593 (8)Ta46—Ta36xxi2.8754 (4)
Ta1—Al4i2.790 (3)Ta46—Al342.9657 (17)
Ta1—Al4ii2.790 (3)Ta46—Al34xviii2.9659 (17)
Ta1—Al42.790 (3)Ta46—Al34xxv2.9659 (17)
Ta1—M7A2.8677 (14)Ta46—Al34xix2.9659 (17)
Ta1—M7Ciii2.8677 (14)Ta46—Al34iv2.9659 (17)
Ta1—M7Ci2.8677 (14)Ta46—Al34xxi2.9659 (17)
Ta1—M7Aiii2.8677 (14)Ta46—Al53.067 (2)
Ta1—M7Ai2.8677 (14)Ta46—Al5xix3.067 (2)
Ta1—M7Civ2.8677 (14)Ta46—Al5xxi3.067 (2)
Ta1—M7Aii2.8677 (14)Ta47—A44S2.697 (4)
Ta2—Ta202.9999 (5)Ta47—A44Sxiii2.697 (4)
Ta2—Ta20v2.9999 (5)Ta47—A44Sxviii2.697 (4)
Ta2—Ta20vi2.9999 (6)Ta47—A44Sx2.697 (4)
Ta2—Ta20vii2.9999 (6)Ta47—A44Sxv2.697 (4)
Ta2—Al133.067 (2)Ta47—A44Sxiv2.697 (4)
Ta2—Al13viii3.068 (2)Ta47—Al40xiv2.708 (3)
Ta2—Al13ix3.068 (2)Ta47—Al40x2.708 (3)
Ta2—Al13v3.068 (2)Ta47—Al402.708 (3)
Ta2—Al13vii3.068 (2)Ta47—M1TS2.7414 (19)
Ta2—Al13x3.068 (2)Ta47—M1TSxiv2.7415 (19)
Ta2—Al13xi3.068 (2)Ta47—M1TSx2.7415 (19)
Ta2—Al13xii3.068 (2)Ta49—A45Bxv2.732 (13)
Ta3—A44Sxiii2.692 (3)Ta49—A45B2.732 (13)
Ta3—A44Sx2.692 (3)Ta49—M6A2.9069 (18)
Ta3—Al40xiv2.7009 (11)Ta49—M16A2.9125 (8)
Ta3—Al402.7010 (11)Ta49—Al14xii2.9852 (13)
Ta3—Al72.768 (3)Ta49—Al142.9853 (13)
Ta3—Al92.800 (2)Ta49—M14A3.0005 (16)
Ta3—Al9xv2.800 (2)Ta50—A43Sxiv2.709 (6)
Ta3—Al182.9330 (19)Ta50—A43Sx2.709 (6)
Ta3—Al18xv2.9331 (18)Ta50—A43Sxxvi2.709 (6)
Ta3—M1CS2.953 (8)Ta50—A43Sxxvii2.709 (6)
Ta3—Al232.990 (3)Ta50—A43Sxxi2.709 (6)
Ta3—Ta273.0961 (4)Ta50—A43Sxxiii2.709 (6)
Ta4—Al382.564 (5)Ta50—A43Sxvii2.709 (6)
Ta4—Al292.792 (3)Ta50—A43Sxxviii2.709 (6)
Ta4—Al82.804 (2)Ta50—A43Sxix2.709 (6)
Ta4—Al8iii2.804 (2)Ta50—A43Sxxix2.709 (6)
Ta4—M8A2.8642 (15)Ta50—A43Sxxiv2.709 (6)
Ta4—M8Ciii2.8643 (15)Ta50—A43S2.709 (6)
Ta4—M8Aiii2.8643 (15)Ta51—Al142.866 (2)
Ta4—M9A2.8685 (13)Ta51—Al14xii2.866 (2)
Ta4—M9Ciii2.8686 (13)Ta51—Al14xx2.866 (2)
Ta4—M9Aiii2.8686 (13)Ta51—Ta39xx2.8747 (3)
Ta5—M11Cxvi2.9250 (9)Ta51—Ta39xii2.8747 (3)
Ta5—M11Axvi2.9250 (9)Ta51—Al13xx2.952 (2)
Ta5—M11Cxvii2.9250 (9)Ta51—Al13xii2.952 (2)
Ta5—M11Axvii2.9250 (9)Ta51—Al132.952 (2)
Ta5—M11A2.9251 (9)Ta51—Ta30xx3.1276 (4)
Ta5—M7A2.9560 (14)Ta51—Ta30xii3.1276 (4)
Ta5—M7Civ2.9560 (14)T52A—T52Bxviii0.5076 (9)
Ta5—M7Cii2.9560 (14)T52A—T52B0.5076 (9)
Ta5—M7Aiv2.9560 (14)T52A—Al222.515 (3)
Ta6—M5Cxii2.9220 (9)T52A—A46Bxviii2.705 (3)
Ta6—M5Axii2.9220 (9)T52A—A46B2.705 (3)
Ta6—M5A2.9220 (9)T52A—Al422.889 (2)
Ta6—Al212.9303 (9)T52A—Al42xviii2.889 (2)
Ta6—M6A2.9341 (19)T52A—Al9xviii2.975 (2)
Ta6—M3A2.9397 (8)T52A—Al92.975 (2)
Ta6—M3Cxvii2.9398 (8)T52A—Al102.981 (3)
Ta6—M3Axvii2.9398 (8)T52A—Al63.067 (3)
Ta6—M7Cxv2.9537 (13)T52B—T52Bxviii0.7678 (15)
Ta7—Al422.7445 (19)T52B—A46B2.295 (3)
Ta7—Al42xviii2.7446 (19)T52B—Al42xviii2.733 (2)
Ta7—Al222.765 (3)T52B—Al62.783 (3)
Ta7—M8Cxviii2.9028 (15)T52B—Al222.864 (3)
Ta7—M8Axviii2.9028 (15)T52B—A46A2.874 (9)
Ta7—M8A2.9028 (15)T52B—A46Bxviii2.902 (3)
Ta7—Al17xviii2.9250 (17)T52B—Al9xviii2.910 (2)
Ta7—Al172.9250 (17)T52B—Al412.921 (4)
Ta7—Al34xviii2.9379 (19)T52B—Ta18xviii2.9497 (8)
Ta7—Al342.9380 (19)T53S—T53Sxiv0.381 (4)
Ta7—Ta403.0023 (4)T53S—T53Sx0.381 (4)
Ta8—A44S2.702 (3)T53S—A43Sx2.052 (6)
Ta8—A44Sxiii2.703 (3)T53S—A43S2.352 (5)
Ta8—A44Sxv2.703 (3)T53S—A43Sxiv2.352 (5)
Ta8—A44Sxviii2.703 (3)T53S—Al32xiv2.513 (3)
Ta8—A44Sxiv2.703 (3)T53S—Al32x2.513 (3)
Ta8—A44Sx2.703 (3)T53S—A43Sxxix2.664 (6)
Ta8—Al41xiv2.802 (4)T53S—M1TSxiv2.755 (2)
Ta8—Al41x2.802 (4)T53S—M1TSx2.755 (2)
Ta8—Al412.802 (4)T53S—M1CSxiv2.760 (8)
Ta8—Al282.907 (3)T53S—M1TS2.779 (2)
Ta8—Al28x2.907 (3)M1CS—M1TSxiv0.419 (8)
Ta8—Al28xiv2.907 (3)M1CS—M1TSx0.681 (9)
Ta9—Al122.703 (3)M1CS—M1CSxiv0.833 (15)
Ta9—Al29ii2.777 (2)M1CS—M1CSx0.833 (15)
Ta9—Al292.777 (2)M1CS—Al72.228 (9)
Ta9—Al192.837 (3)M1CS—Al40xiv2.644 (7)
Ta9—Al302.838 (2)M1CS—Al402.644 (7)
Ta9—Ta142.8554 (3)M1CS—T53Sx2.760 (8)
Ta9—Al372.920 (3)M1CS—T53Sxiv2.817 (8)
Ta9—M2Cxix2.9405 (12)M1CS—Al32xiv2.849 (6)
Ta9—M2Axix2.9405 (12)M1TS—M1TSxiv0.346 (5)
Ta9—M2A2.9406 (12)M1TS—M1TSx0.346 (5)
Ta9—M17Cxix3.0202 (3)M1TS—M1CSx0.419 (8)
Ta10—A46Axviii2.699 (7)M1TS—M1CSxiv0.681 (9)
Ta10—Al422.758 (2)M1TS—Al72.575 (3)
Ta10—Ta332.8795 (3)M1TS—Al7x2.575 (3)
Ta10—Al12.8833 (18)M1TS—Al402.646 (5)
Ta10—Al92.886 (2)M1TS—T53Sxiv2.755 (2)
Ta10—Al162.8917 (18)M1TS—T53Sx2.755 (2)
Ta10—A46Bxviii2.898 (3)M1TS—Al7xiv2.846 (4)
Ta10—Al112.9168 (16)M2A—M4A2.470 (3)
Ta10—Al182.9311 (18)M2A—M17A2.496 (3)
Ta10—Ta272.9654 (3)M2A—Al302.583 (2)
Ta10—A45A2.973 (2)M2A—Al30xxi2.583 (2)
Ta10—M12A3.0105 (10)M2A—Ta15xviii2.8958 (12)
Ta11—Al362.683 (4)M2A—Al29vii2.920 (2)
Ta11—Al4i2.7801 (10)M2A—Al292.920 (2)
Ta11—Al42.7801 (10)M2A—Ta9xxi2.9405 (12)
Ta11—Al31iii2.8494 (17)M3A—M3Cxvii2.433 (3)
Ta11—Al312.8494 (17)M3A—M3Axvii2.433 (3)
Ta11—Al272.8665 (17)M3A—M15A2.490 (2)
Ta11—Al27iii2.8667 (17)M3A—M7Civ2.4940 (19)
Ta11—M7A2.9016 (14)M3A—M7Aiv2.4940 (19)
Ta11—M7Ciii2.9016 (14)M3A—M7A2.4941 (19)
Ta11—M7Aiii2.9016 (14)M3A—Al27iv2.543 (2)
Ta11—Ta442.9514 (4)M3A—Al272.543 (2)
Ta12—M16A2.9765 (8)M3A—Ta19xvii2.9125 (13)
Ta12—M6A2.9771 (10)M4A—M4Cvii2.489 (4)
Ta12—M6Cxx2.9772 (10)M4A—M4Avii2.489 (4)
Ta12—M6Axx2.9772 (10)M4A—M8A2.527 (2)
Ta12—M14A3.0193 (16)M4A—M8Cxviii2.527 (2)
Ta12—M14Ciii3.0193 (16)M4A—M8Axviii2.527 (2)
Ta12—M14Aiii3.0193 (16)M4A—Ta4vii2.8837 (10)
Ta12—Al31iii3.0205 (18)M4A—Ta15xviii2.8945 (10)
Ta12—Al313.0207 (18)M5A—M7A2.490 (2)
Ta13—Al242.707 (2)M5A—M7Ciii2.490 (2)
Ta13—Al82.7856 (19)M5A—M7Aiii2.490 (2)
Ta13—Al42.792 (2)M5A—M11A2.521 (4)
Ta13—Al312.8276 (18)M5A—Al212.536 (4)
Ta13—Al252.830 (2)M5A—M5Cxx2.547 (3)
Ta13—Al362.9123 (18)M5A—M5Axx2.547 (3)
Ta13—Al272.9167 (18)M5A—M5Cxii2.547 (3)
Ta13—Al112.9216 (16)M5A—M5Axii2.547 (3)
Ta13—M15A2.9608 (15)M5A—Ta6xx2.9219 (9)
Ta13—Ta332.9978 (3)M6A—M14Cxv2.527 (2)
Ta13—M12A3.0085 (10)M6A—M14Axv2.527 (2)
Ta14—M2Cxix2.785 (2)M6A—M14A2.527 (2)
Ta14—M2Cxxi2.785 (2)M6A—M16A2.549 (4)
Ta14—M2Axix2.785 (2)M6A—Al212.549 (4)
Ta14—M2Axxi2.785 (2)M6A—M6Cxii2.620 (3)
Ta14—M2A2.785 (2)M6A—M6Cxx2.620 (3)
Ta14—M17Cxix2.8494 (12)M6A—M6Axii2.620 (3)
Ta14—M17Cxxii2.8494 (12)M6A—M6Axx2.620 (3)
Ta14—M17Axix2.8494 (12)M7A—M7Civ2.504 (3)
Ta14—M17Axxii2.8494 (12)M7A—M7Aiv2.504 (3)
Ta14—M17A2.8494 (12)M7A—Al272.515 (2)
Ta15—Al372.678 (3)M7A—M7Ciii2.515 (3)
Ta15—Al82.7853 (18)M7A—M7Aiii2.515 (3)
Ta15—Al292.7855 (10)M8A—Al172.514 (2)
Ta15—Al32.8306 (19)M8A—M9A2.519 (2)
Ta15—Al302.8578 (19)M8A—M8Cxviii2.538 (3)
Ta15—M8A2.8646 (15)M8A—M8Axviii2.538 (3)
Ta15—Al172.8912 (16)M8A—Al422.859 (3)
Ta15—M4A2.8946 (10)M9A—Al112.500 (2)
Ta15—M2A2.8958 (12)M9A—M9Ciii2.517 (3)
Ta16—Al362.703 (5)M9A—M9Aiii2.517 (3)
Ta16—Al8iii2.7842 (18)M9A—M10A2.521 (2)
Ta16—Al82.7844 (18)M9A—Al422.847 (3)
Ta16—Al312.8321 (17)M10A—Al332.507 (3)
Ta16—Al31iii2.8323 (17)M10A—M9Ciii2.521 (2)
Ta16—M9A2.8721 (13)M10A—M9Aiii2.521 (2)
Ta16—M9Ciii2.8722 (13)M10A—M10Cvii2.523 (4)
Ta16—M9Aiii2.8722 (13)M10A—M10Avii2.523 (4)
Ta16—Al11iii2.8959 (16)M10A—Al6vii2.830 (3)
Ta16—Al112.8959 (16)M10A—Al62.830 (3)
Ta16—Ta222.9655 (5)M10A—Ta25vii2.8454 (11)
Ta17—Ta25vii2.8945 (4)M10A—Ta18iii2.8803 (10)
Ta17—Ta252.8947 (4)M11A—M5Cxx2.521 (4)
Ta17—Ta4vii2.9109 (4)M11A—M5Axx2.521 (4)
Ta17—M4Cvii2.9113 (18)M11A—M5Cxii2.521 (4)
Ta17—M4Avii2.9113 (18)M11A—M5Axii2.521 (4)
Ta17—M4A2.9113 (18)M11A—M11Cxvii2.575 (6)
Ta17—M8A2.9363 (15)M11A—M11Axvii2.575 (6)
Ta17—M8Cxviii2.9364 (15)M11A—M11Cxvi2.575 (6)
Ta17—M8Axviii2.9364 (15)M11A—M11Cxxx2.575 (6)
Ta18—A46Axviii2.701 (8)M11A—M11Axvi2.575 (6)
Ta18—Al422.7399 (18)M11A—M11Axxx2.575 (6)
Ta18—Al62.7464 (11)M12A—Al112.476 (2)
Ta18—A46Bxviii2.790 (3)M12A—Al172.485 (2)
Ta18—M10A2.8804 (10)M12A—Al162.493 (2)
Ta18—M9A2.8891 (13)M12A—Al252.5051 (16)
Ta18—Al262.8978 (19)M12A—Al82.795 (2)
Ta18—Al332.8989 (13)M12A—Al422.814 (2)
Ta18—Al112.9113 (16)M13A—Al33vii2.493 (3)
Ta18—Al12.9432 (19)M13A—Al332.493 (3)
Ta19—Ta33xv2.9016 (3)M13A—Al202.499 (3)
Ta19—Ta332.9017 (3)M13A—Al20vii2.499 (3)
Ta19—M3Cxvii2.9125 (13)M13A—Al6vii2.769 (3)
Ta19—M3Axvii2.9125 (13)M13A—Al62.769 (3)
Ta19—M3A2.9125 (13)M13A—Ta39vii2.8913 (10)
Ta19—Al152.925 (2)M13A—Ta29xviii2.9913 (2)
Ta19—Al15xvii2.925 (2)M13A—Ta29iii2.9913 (2)
Ta19—M14Cxv2.9466 (16)M13A—Ta29vii2.9913 (2)
Ta19—M14Axv2.9466 (16)M14A—M14Cxv2.515 (3)
Ta19—M14A2.9466 (16)M14A—M14Axv2.515 (3)
Ta20—Ta452.8624 (4)M14A—Al272.537 (2)
Ta20—Ta45xiv2.8624 (4)M14A—Al12.580 (3)
Ta20—Ta45x2.8624 (4)M14A—Al312.624 (2)
Ta20—Al132.9759 (13)M15A—Al152.514 (3)
Ta20—Al13xii2.9760 (13)M15A—Al27iv2.527 (2)
Ta20—Al13xiv2.9760 (13)M15A—Al272.527 (2)
Ta20—Al13xi2.9760 (13)M15A—Al252.548 (3)
Ta20—Al13vii2.9760 (13)M15A—Al42.799 (3)
Ta20—Al13x2.9760 (13)M15A—Ta33iv2.9043 (9)
Ta20—Al203.079 (2)M15A—Ta13iv2.9608 (15)
Ta20—Al20xiv3.079 (2)M16A—M6Cxii2.550 (4)
Ta21—A43Sxxi2.715 (2)M16A—M6Cxx2.550 (4)
Ta21—A43Sxxiii2.715 (2)M16A—M6Axii2.550 (4)
Ta21—A43Sxiv2.715 (2)M16A—M6Axx2.550 (4)
Ta21—A43Sxix2.715 (2)M16A—Al142.655 (4)
Ta21—A43Sxxiv2.715 (2)M16A—Al14xx2.655 (4)
Ta21—A43S2.715 (2)M16A—Al14xii2.655 (4)
Ta21—Al322.807 (3)M16A—Ta49xii2.9125 (8)
Ta21—Al32xxi2.807 (3)M16A—Ta49xx2.9125 (8)
Ta21—Al32xix2.807 (3)M17A—M2Cvii2.496 (3)
Ta21—Al35xxi2.964 (3)M17A—M2Avii2.496 (3)
Ta21—Al35xix2.964 (3)M17A—Al192.539 (2)
Ta21—Al352.964 (3)M17A—Al19vii2.539 (2)
Ta22—Al312.9631 (17)M17A—Al29vii2.818 (3)
Ta22—Al31iii2.9632 (17)M17A—Al292.818 (3)
Ta22—Al332.978 (2)M17A—Ta14vii2.8494 (12)
Ta22—Al112.9989 (17)M17A—Ta9xxi3.0203 (3)
Ta22—Al11iii2.9989 (17)Al1—A45A2.544 (3)
Ta22—Al26iii3.0029 (18)Al1—Al262.564 (3)
Ta22—Al263.0030 (18)Al1—Al112.582 (2)
Ta22—M10A3.005 (2)Al1—Al312.673 (3)
Ta22—M9A3.0058 (14)Al3—Al302.470 (4)
Ta23—A43Sxix2.730 (5)Al3—Al17iv2.585 (2)
Ta23—A43Sxiv2.730 (5)Al3—Al172.585 (2)
Ta23—Al7xvii2.875 (2)Al3—Al34iv2.653 (3)
Ta23—Al72.875 (2)Al3—Al342.653 (3)
Ta23—Al322.9001 (15)Al3—Ta15iv2.8308 (19)
Ta23—Al32xix2.9001 (15)Al3—Ta40xix2.9822 (13)
Ta23—Al352.9103 (13)Al4—Ta11ii2.7802 (10)
Ta23—Al35xix2.9103 (13)Al4—Al392.792 (5)
Ta23—Ta282.9325 (3)Al4—Ta13iv2.792 (2)
Ta23—Ta28iv2.9325 (3)Al4—Al272.940 (3)
Ta23—Al232.969 (2)Al4—Al27iv2.940 (3)
Ta23—Al23xvii2.969 (2)Al4—M7Civ2.975 (3)
Ta24—Ta362.5762 (5)Al4—M7Aiv2.975 (3)
Ta24—Ta312.8329 (4)Al5—Al222.436 (4)
Ta24—Al16iv2.8448 (17)Al5—Al352.518 (4)
Ta24—Al162.8448 (17)Al5—Al342.579 (3)
Ta24—Al23xvii2.8708 (15)Al5—Al34xviii2.579 (3)
Ta24—Al232.8709 (15)Al5—Ta36xxi2.8814 (14)
Ta24—Al18iv2.9182 (17)Al5—Ta28xviii2.921 (2)
Ta24—Al182.9183 (17)Al5—Ta43xviii2.9583 (13)
Ta24—Ta263.0213 (4)Al6—Ta18xviii2.7465 (11)
Ta24—Ta283.1565 (3)Al6—Ta29xviii2.777 (2)
Ta24—Ta28iv3.1566 (3)Al6—T52Bxviii2.783 (3)
Ta25—T52Bxviii2.7478 (8)Al6—M10Cvii2.830 (3)
Ta25—T52B2.7480 (8)Al7—Al232.437 (4)
Ta25—Al42xviii2.7563 (19)Al7—Al32xiv2.540 (2)
Ta25—Al422.7563 (19)Al7—Al322.540 (2)
Ta25—Al62.776 (3)Al7—M1TSxiv2.575 (3)
Ta25—T52A2.7832 (12)Al7—A43Sxiv2.739 (6)
Ta25—M10Cvii2.8456 (11)Al7—T53Sx2.793 (3)
Ta25—M10Avii2.8456 (11)Al7—M1TSx2.846 (4)
Ta25—M10A2.8456 (11)Al7—Ta23xvii2.875 (2)
Ta25—M8Cxviii2.8526 (15)Al8—Al382.814 (4)
Ta25—M8Axviii2.8526 (15)Al8—Al112.916 (3)
Ta26—Al172.8410 (18)Al8—Al172.921 (3)
Ta26—Al17iv2.8410 (18)Al9—A46Bxviii2.487 (4)
Ta26—Ta43iv2.8777 (3)Al9—Al182.500 (3)
Ta26—Ta432.8778 (3)Al9—Al222.547 (3)
Ta26—Al162.8894 (18)Al9—Al102.603 (3)
Ta26—Al16iv2.8895 (18)Al9—A46Axviii2.859 (8)
Ta26—M12Civ2.9195 (10)Al9—A44Sxiii2.893 (4)
Ta26—M12Aiv2.9195 (10)Al9—Al402.900 (4)
Ta26—M12A2.9196 (10)Al9—T52Bxviii2.910 (2)
Ta26—Al34iv2.9406 (19)Al10—A44Sxiii2.168 (4)
Ta26—Al342.9406 (19)Al10—A44Sxiv2.168 (4)
Ta27—A46Axviii2.720 (7)Al10—Al412.235 (5)
Ta27—A46Axiv2.720 (7)Al10—Al402.381 (5)
Ta27—A44Sxiii2.735 (4)Al10—Al9xviii2.603 (3)
Ta27—A44Sx2.735 (4)Al10—A44Sx2.682 (4)
Ta27—A45B2.774 (13)Al10—A44Sxv2.682 (4)
Ta27—A45Bxv2.774 (13)Al10—A46Bxviii2.941 (4)
Ta27—Al182.8670 (17)Al10—A46B2.941 (4)
Ta27—Al18xv2.8672 (17)Al11—Al312.577 (2)
Ta27—Al92.900 (2)Al11—Al422.872 (3)
Ta27—Al9xv2.900 (2)Al12—Al37i2.592 (4)
Ta27—A45Axv2.930 (2)Al12—Al37ii2.592 (4)
Ta27—A45A2.930 (2)Al12—Al372.592 (4)
Ta28—Al402.765 (3)Al12—Ta9ii2.703 (3)
Ta28—Al182.8571 (17)Al12—Ta9i2.703 (3)
Ta28—Al322.889 (2)Al13—Al13xx2.557 (4)
Ta28—Al72.9107 (14)Al13—Al13xii2.557 (4)
Ta28—Al52.921 (2)Al13—Al202.671 (3)
Ta28—Al232.9293 (13)Al13—Al20vii2.671 (3)
Ta28—Ta432.9364 (3)Al13—Al13vii2.687 (5)
Ta28—Al222.954 (2)Al13—Ta45xx2.8180 (10)
Ta28—Al352.964 (2)Al13—Ta20vii2.9759 (13)
Ta28—Al92.969 (2)Al14—Al262.559 (3)
Ta29—A46Axviii2.697 (7)Al14—Al26iii2.559 (3)
Ta29—Al62.777 (2)Al14—Al14xx2.631 (4)
Ta29—A46Bxviii2.830 (3)Al14—Al14xii2.631 (4)
Ta29—Al202.837 (2)Al14—Ta30xx2.7998 (11)
Ta29—Al262.8478 (18)Al14—Ta49xx2.9853 (13)
Ta29—Al332.9215 (13)Al15—Al15xvii2.460 (5)
Ta29—Ta392.9452 (3)Al15—Al16iv2.724 (3)
Ta29—Al282.946 (2)Al15—Al162.724 (3)
Ta29—Al412.959 (4)Al15—Al252.768 (4)
Ta29—A45A2.971 (2)Al15—Ta35xvii2.8588 (14)
Ta29—Ta322.9776 (3)Al15—Ta33iv2.8860 (12)
Ta30—A45Bxv2.561 (12)Al15—Ta19xvii2.925 (2)
Ta30—A45B2.561 (12)Al16—Al182.507 (3)
Ta30—Ta452.5716 (5)Al16—Al16iv2.747 (4)
Ta30—Al142.7997 (11)Al16—Al252.754 (3)
Ta30—Al14xii2.7997 (11)Al17—Al342.565 (2)
Ta30—Al262.8198 (18)Al17—Al422.875 (3)
Ta30—Al26xv2.8200 (18)Al18—Al232.655 (3)
Ta30—Ta492.9023 (5)Al18—Al18xv2.688 (4)
Ta30—A45Axv2.905 (2)Al19—M17Cxix2.539 (2)
Ta30—A45A2.905 (2)Al19—M17Axix2.539 (2)
Ta30—Ta513.1274 (4)Al19—M17Cxxxi2.539 (2)
Ta30—Ta393.1625 (3)Al19—M17Axxxi2.539 (2)
Ta31—Ta24xvii2.8328 (4)Al19—Al19xxxii2.806 (7)
Ta31—Ta35xvii2.8396 (4)Al19—Al19xxxiii2.806 (7)
Ta31—Ta352.8397 (4)Al19—Al19vii2.806 (7)
Ta31—Al23xvii2.991 (3)Al19—Ta9i2.837 (3)
Ta31—Al232.991 (3)Al19—Ta9ii2.837 (3)
Ta31—Al16xv3.0506 (18)Al20—Al282.490 (4)
Ta31—Al16iv3.0506 (18)Al20—Al13vii2.671 (3)
Ta31—Al16xvii3.0506 (18)Al20—Al20vii2.741 (5)
Ta31—Al163.0508 (18)Al20—Ta29xviii2.837 (2)
Ta31—Al153.053 (2)Al20—Ta45x2.8441 (14)
Ta31—Al15xvii3.053 (2)Al20—Ta39vii2.9603 (13)
Ta32—A46Axviii2.712 (8)Al21—M5Cxii2.536 (4)
Ta32—A46Axiv2.712 (8)Al21—M5Axii2.536 (4)
Ta32—A44Sxiii2.734 (4)Al21—M5Cxx2.536 (4)
Ta32—A44Sx2.734 (4)Al21—M5Axx2.536 (4)
Ta32—A45Bxv2.745 (13)Al21—M6Cxii2.550 (4)
Ta32—A45B2.745 (13)Al21—M6Cxx2.550 (4)
Ta32—Al282.8506 (13)Al21—M6Axii2.550 (4)
Ta32—Al28xiv2.8507 (13)Al21—M6Axx2.550 (4)
Ta32—A45Axv2.933 (2)Al22—Al9xviii2.547 (3)
Ta32—A45A2.933 (2)Al22—Al402.825 (5)
Ta32—A46Bxviii2.937 (3)Al22—Ta43xviii2.8447 (15)
Ta32—A46Bxiv2.937 (3)Al22—T52Bxviii2.864 (3)
Ta33—Al112.8564 (18)Al22—Ta28xviii2.954 (2)
Ta33—Al272.8640 (18)Al23—Al23xvii2.519 (5)
Ta33—Al152.8861 (12)Al23—Al18xv2.655 (3)
Ta33—M15A2.9043 (9)Al23—Ta24xvii2.8708 (15)
Ta33—Al162.9075 (17)Al23—Ta28xv2.9293 (13)
Ta33—M12A2.9145 (10)Al23—Ta23xvii2.969 (2)
Ta33—M14A2.9196 (17)Al24—Al36ii2.581 (2)
Ta34—Al30xxi3.018 (2)Al24—Al362.581 (2)
Ta34—Al30xix3.018 (2)Al24—Al372.581 (4)
Ta34—Al303.018 (2)Al24—Ta13iv2.707 (2)
Ta34—Al33.042 (2)Al25—M12Civ2.5051 (16)
Ta34—Al3xix3.042 (2)Al25—M12Aiv2.5051 (16)
Ta34—Al3xxi3.042 (2)Al25—Al16iv2.754 (3)
Ta34—Al343.0479 (17)Al25—Ta13iv2.830 (2)
Ta34—Al34xxv3.0480 (17)Al26—A45A2.520 (3)
Ta34—Al34xix3.0480 (17)Al26—Al332.563 (3)
Ta34—Al34xviii3.0480 (17)Al26—Al26iii2.697 (4)
Ta34—Al34iv3.0480 (17)Al27—Al312.578 (2)
Ta34—Al34xxi3.0480 (17)Al28—Al412.509 (5)
Ta35—Ta372.5753 (5)Al28—Al28xiv2.672 (5)
Ta35—Al16xv2.8550 (18)Al28—Al28x2.672 (5)
Ta35—Al162.8552 (18)Al28—Ta32x2.8508 (13)
Ta35—Al152.8590 (14)Al28—Ta45x2.8904 (17)
Ta35—Al15xvii2.8590 (14)Al28—Ta29xviii2.946 (2)
Ta35—Al18xv2.8973 (17)Al29—Ta9i2.777 (2)
Ta35—Al182.8973 (17)Al29—Ta15iii2.7854 (10)
Ta35—Ta33xv3.0411 (3)Al29—Al382.816 (6)
Ta36—Al342.8235 (18)Al29—M2Cvii2.921 (2)
Ta36—Al34iv2.8235 (18)Al29—M2Avii2.921 (2)
Ta36—Al35xix2.8710 (15)Al30—M2Cxix2.583 (2)
Ta36—Al352.8710 (15)Al30—M2Axix2.583 (2)
Ta36—Ta462.8751 (4)Al30—Al30xix2.688 (4)
Ta36—Al52.8813 (14)Al30—Al30xxi2.688 (4)
Ta36—Al5xix2.8814 (14)Al30—Ta15iv2.8579 (19)
Ta36—Ta28iv3.1851 (3)Al30—Ta40xix2.9907 (13)
Ta37—A45B2.607 (12)Al31—Al31iii2.464 (4)
Ta37—A45Bxv2.607 (12)Al32—Al352.446 (4)
Ta37—Al1xv2.7963 (19)Al32—T53Sxiv2.513 (3)
Ta37—Al12.7963 (19)Al32—T53Sx2.513 (3)
Ta37—M14A2.8247 (15)Al32—Al7x2.540 (2)
Ta37—M14Cxv2.8249 (15)Al32—M1CSx2.849 (6)
Ta37—M14Axv2.8249 (15)Al32—Ta28xviii2.889 (2)
Ta37—A45Axv2.904 (2)Al33—Al26iii2.563 (3)
Ta37—A45A2.904 (2)Al33—Al6vii2.849 (3)
Ta37—Ta492.9181 (5)Al33—Ta18iii2.8989 (13)
Ta38—Al122.729 (5)Al34—Al34iv2.580 (4)
Ta38—Al24i2.741 (3)Al34—Al34xviii2.589 (4)
Ta38—Al24ii2.741 (3)Al35—Al35xix2.646 (4)
Ta38—Al242.741 (3)Al35—Al35xxi2.646 (4)
Ta38—Al382.769 (5)Al35—Ta36xxi2.8711 (15)
Ta38—Al38ii2.770 (5)Al35—Ta23xxi2.9104 (13)
Ta38—Al38i2.770 (5)Al35—Ta28xviii2.964 (2)
Ta38—Al392.777 (8)Al36—Al392.578 (6)
Ta38—Al36ii2.872 (4)Al36—Al24i2.581 (2)
Ta38—Al36i2.872 (4)Al36—Al382.614 (7)
Ta38—Al362.872 (4)Al36—Ta13iii2.9123 (18)
Ta38—Al37ii2.880 (4)Al37—Al38ii2.599 (4)
Ta39—Al132.813 (2)Al37—Al382.599 (4)
Ta39—Al332.840 (3)Al37—Ta15iv2.678 (3)
Ta39—Ta512.8747 (3)Al38—Al37i2.599 (4)
Ta39—Al142.882 (2)Al38—Al8iii2.814 (4)
Ta39—M13A2.8913 (10)Al39—Al36ii2.578 (6)
Ta39—Ta29iii2.9452 (3)Al39—Al36i2.578 (6)
Ta39—Al202.9603 (13)Al39—Al4i2.792 (5)
Ta39—Al20vii2.9604 (13)Al39—Al4ii2.792 (5)
Ta39—Al26iii2.9989 (19)Al40—M1CSx2.644 (7)
Ta39—Al262.9989 (19)Al40—Ta3x2.7010 (11)
Ta40—Ta15xviii2.9731 (3)Al40—Ta28xviii2.765 (3)
Ta40—M2A2.982 (2)Al40—Al9xviii2.900 (4)
Ta40—Al32.9821 (13)Al41—A46Bxviii2.450 (4)
Ta40—Al3xxi2.9822 (13)Al41—A46B2.450 (4)
Ta40—M8A2.9840 (16)Al41—A46A2.896 (8)
Ta40—M8Cxviii2.9841 (16)Al41—A46Axviii2.896 (8)
Ta40—M8Axviii2.9841 (16)Al41—A44Sxiii2.916 (5)
Ta40—Al30xxi2.9905 (13)Al41—A44Sxiv2.916 (5)
Ta40—Al302.9906 (13)Al41—T52Bxviii2.921 (4)
Ta41—Al242.708 (3)Al42—T52Bxviii2.733 (2)
Ta41—Al82.7787 (19)A43S—A43Sxxiv0.660 (10)
Ta41—Al8iv2.7788 (19)A43S—T53Sxiv2.051 (6)
Ta41—Al252.781 (3)A43S—T53Sx2.352 (5)
Ta41—Al32.826 (2)A43S—T53Sxxvii2.664 (6)
Ta41—Al372.883 (3)A43S—Ta21xxiv2.715 (2)
Ta41—Al172.9089 (17)A43S—Ta23xxi2.730 (5)
Ta41—Al17iv2.9089 (17)A43S—Ta23x2.730 (5)
Ta41—M12A3.0177 (10)A43S—Al7x2.739 (6)
Ta41—M12Civ3.0178 (10)A43S—T53Sxxiv2.945 (5)
Ta42—M3A2.9083 (15)A44S—A44Sxviii0.569 (7)
Ta42—M3Cxvii2.9084 (15)A44S—Al10x2.168 (4)
Ta42—M3Axvii2.9084 (15)A44S—Al10xiv2.682 (4)
Ta42—M11A2.9128 (7)A44S—Ta3xiv2.693 (3)
Ta42—M11Cxvii2.9129 (7)A44S—Ta32xiv2.733 (4)
Ta42—M11Axvii2.9129 (7)A44S—Ta27xiv2.735 (4)
Ta42—M7Civ2.9457 (14)A44S—A46Bx2.853 (4)
Ta42—M7Aiv2.9457 (14)A44S—Al9xiii2.893 (4)
Ta42—M7Cxvii2.9457 (14)A44S—Al41x2.915 (5)
Ta42—M7Axvii2.9457 (14)A45A—A45B0.979 (12)
Ta43—Al422.7562 (19)A45A—A45Bxv1.540 (12)
Ta43—Al222.8447 (15)A45A—A46Axviii1.753 (9)
Ta43—Al162.8927 (19)A45A—A46Bxviii2.424 (4)
Ta43—Al342.9071 (17)A45A—A45Axv2.505 (5)
Ta43—Al172.9222 (16)A45B—A45Bxv0.56 (2)
Ta43—Al182.9379 (18)A45B—A45Axv1.540 (12)
Ta43—Al92.952 (2)A45B—A46Axviii2.437 (15)
Ta43—Al52.9584 (13)A45B—A46Axiv2.869 (15)
Ta43—M12A3.0286 (10)A46A—A46B0.673 (8)
Ta44—M6Cxx2.9528 (10)A46A—A45Axviii1.753 (9)
Ta44—M6Axx2.9528 (10)A46A—A45Bxviii2.437 (15)
Ta44—M6A2.9529 (10)A46A—Ta29xviii2.697 (7)
Ta44—Al212.9594 (9)A46A—Ta10xviii2.699 (7)
Ta44—Al272.9604 (17)A46A—Ta18xviii2.702 (8)
Ta44—Al27iii2.9605 (17)A46A—Ta32x2.711 (8)
Ta44—M5A2.9613 (17)A46A—Ta27x2.720 (7)
Ta44—M14Ciii2.9901 (15)A46A—Al9xviii2.859 (8)
Ta44—M14Aiii2.9901 (15)A46A—A45Bx2.869 (15)
Ta45—Al13xii2.8178 (10)A46B—A45Axviii2.424 (4)
Ta45—Al132.8179 (10)A46B—Al9xviii2.487 (4)
Ta45—Al20xiv2.8440 (14)A46B—Ta18xviii2.790 (3)
Ta45—Al202.8441 (14)A46B—Ta29xviii2.830 (3)
Ta45—Al28xiv2.8905 (17)A46B—A44Sxiv2.853 (4)
Ta45—Al282.8906 (17)A46B—Ta10xviii2.898 (3)
Ta45—Ta39xii3.1823 (3)A46B—T52Bxviii2.902 (3)
Ta45—Ta29xv3.2534 (3)A46B—Ta32x2.937 (3)
Ta46—Ta36xix2.8754 (4)
Symmetry codes: (i) z+1/2, x+1/2, y; (ii) y+1/2, z, x1/2; (iii) y+1/2, x+1/2, z; (iv) x, z, y; (v) x, y+1/2, z+1/2; (vi) x+1/2, y, z+1/2; (vii) x+1/2, y+1/2, z; (viii) y+1/2, z+1/2, x; (ix) z+1/2, x, y+1/2; (x) z, x, y; (xi) z, x+1/2, y+1/2; (xii) y+1/2, z, x+1/2; (xiii) z, y, x; (xiv) y, z, x; (xv) x, z, y; (xvi) x+1, y, z; (xvii) x, y, z; (xviii) y, x, z; (xix) y, z, x; (xx) z+1/2, x+1/2, y; (xxi) z, x, y; (xxii) z, x+1/2, y1/2; (xxiii) z, x, y; (xxiv) x, y, z; (xxv) z, y, x; (xxvi) y, z, x; (xxvii) y, z, x; (xxviii) x, y, z; (xxix) z, x, y; (xxx) x+1, y, z; (xxxi) z+1/2, x, y1/2; (xxxii) x+1/2, y, z1/2; (xxxiii) x, y+1/2, z1/2.
(act71) top
Crystal data top
Al12827.56Cu1244.05Ta9063Synchrotron radiation, λ = 0.70850 Å
Mr = 2065084.38Cell parameters from 106757 reflections
Cubic, F43mθ = 1.2–30.4°
a = 71.490 (4) ŵ = 70.04 mm1
V = 365372 (35) Å3T = 293 K
Z = 1Irregular, metallic light grey
F(000) = 8644350.01 × 0.01 × 0.01 mm
Dx = 9.385 Mg m3
Data collection top
PILATUS 6M pixel detector
diffractometer
48023 independent reflections
Radiation source: undulator47991 reflections with I > 2σ(I)
Si(111) double crystal monochromatorRint = 0.042
φ–scansθmax = 30.4°, θmin = 1.2°
Absorption correction: multi-scan
XDS (Kabsch, 1993)
h = 102102
Tmin = 0.541, Tmax = 0.721k = 101101
1759829 measured reflectionsl = 9999
Refinement top
Refinement on F2Primary atom site location: charge flipping
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024 w = 1/[σ2(Fo2) + (0.0187P)2 + 32396.1992P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.061(Δ/σ)max = 0.042
S = 1.12Δρmax = 6.77 e Å3
48023 reflectionsΔρmin = 4.39 e Å3
1393 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
0 restraintsAbsolute structure parameter: 0.499 (6)
Crystal data top
Al12827.56Cu1244.05Ta9063Z = 1
Mr = 2065084.38Synchrotron radiation, λ = 0.70850 Å
Cubic, F43mµ = 70.04 mm1
a = 71.490 (4) ÅT = 293 K
V = 365372 (35) Å30.01 × 0.01 × 0.01 mm
Data collection top
PILATUS 6M pixel detector
diffractometer
48023 independent reflections
Absorption correction: multi-scan
XDS (Kabsch, 1993)
47991 reflections with I > 2σ(I)
Tmin = 0.541, Tmax = 0.721Rint = 0.042
1759829 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.024 w = 1/[σ2(Fo2) + (0.0187P)2 + 32396.1992P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.061Δρmax = 6.77 e Å3
S = 1.12Δρmin = 4.39 e Å3
48023 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1393 parametersAbsolute structure parameter: 0.499 (6)
0 restraints
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*/UeqOcc. (<1)
T10.133439 (6)0.233430 (8)0.633439 (6)0.00242 (4)
U10.116671 (6)0.016546 (8)0.383329 (6)0.00242 (4)
T20.133637 (6)0.133637 (6)0.451899 (9)0.00367 (4)
U20.116380 (6)0.116380 (6)0.201794 (9)0.00367 (4)
T30.133751 (6)0.184995 (6)0.400759 (6)0.00306 (3)
U30.116319 (6)0.064926 (6)0.150954 (6)0.00306 (3)
T40.133941 (6)0.181475 (6)0.232552 (6)0.00310 (3)
U40.116248 (6)0.068649 (6)0.017470 (6)0.00310 (3)
T50.133834 (6)0.232506 (6)0.449215 (6)0.00240 (3)
U50.116108 (6)0.017334 (6)0.199318 (6)0.00240 (3)
T60.133915 (6)0.133915 (6)0.183982 (9)0.00227 (4)
U60.116082 (6)0.116082 (6)0.065826 (9)0.00227 (4)
T70.133983 (6)0.182268 (6)0.499280 (7)0.00259 (3)
U70.115937 (6)0.067605 (6)0.249345 (6)0.00259 (3)
T80.135402 (8)0.135402 (8)0.635402 (8)0.00186 (6)
U80.114918 (8)0.114918 (8)0.385082 (8)0.00186 (6)
T90.135469 (6)0.185353 (6)0.585286 (6)0.00255 (3)
U90.114604 (6)0.064663 (6)0.335191 (6)0.00255 (3)
T100.135550 (6)0.318688 (6)0.451919 (6)0.00273 (3)
U100.114442 (6)0.068749 (6)0.202063 (6)0.00273 (3)
T110.141314 (6)0.141314 (6)0.491981 (8)0.00182 (4)
U110.108608 (6)0.108608 (6)0.242009 (8)0.00182 (4)
T120.141491 (6)0.225033 (6)0.408368 (6)0.00179 (3)
U120.108571 (6)0.024916 (6)0.158510 (6)0.00179 (3)
T130.141447 (6)0.141447 (6)0.225052 (9)0.00173 (4)
U130.108493 (6)0.108493 (6)0.025120 (9)0.00173 (4)
T140.141385 (6)0.141385 (6)0.591510 (9)0.00321 (4)
U140.108427 (6)0.108427 (6)0.341755 (9)0.00321 (4)
T150.141816 (6)0.190566 (6)0.275263 (6)0.00225 (3)
U150.108234 (6)0.059428 (6)0.025229 (6)0.00225 (3)
T160.141909 (6)0.141909 (6)0.324155 (8)0.00219 (4)
U160.108320 (6)0.108320 (6)0.073955 (8)0.00219 (4)
T170.141797 (6)0.324849 (7)0.407592 (6)0.00463 (3)
U170.108143 (6)0.075091 (7)0.157632 (7)0.00463 (3)
T180.141772 (6)0.274372 (6)0.458054 (7)0.00480 (3)
U180.108112 (6)0.024404 (6)0.208218 (7)0.00480 (3)
T190.141989 (6)0.190959 (7)0.541332 (6)0.00605 (3)
U190.107968 (6)0.059018 (7)0.291372 (6)0.00605 (3)
T200.157100 (6)0.292958 (6)0.426246 (6)0.00248 (3)
U200.093085 (6)0.042925 (6)0.176346 (6)0.00248 (3)
T210.157157 (6)0.291028 (6)0.525313 (7)0.00375 (3)
U210.092738 (6)0.041095 (6)0.275263 (7)0.00375 (3)
T220.157245 (6)0.258566 (6)0.557806 (6)0.00379 (3)
U220.092727 (6)0.008569 (6)0.307924 (6)0.00379 (3)
T230.158331 (6)0.158331 (6)0.559582 (8)0.00369 (4)
U230.091708 (6)0.091708 (6)0.309430 (8)0.00369 (4)
T240.158415 (6)0.158415 (6)0.291938 (9)0.00198 (4)
U240.091790 (6)0.091790 (6)0.041619 (9)0.00198 (4)
T250.158355 (6)0.208139 (6)0.609192 (6)0.00195 (3)
U250.091655 (6)0.042093 (6)0.359092 (6)0.00195 (3)
T260.158451 (9)0.158451 (9)0.658451 (9)0.00215 (6)
U260.091720 (9)0.091720 (9)0.408280 (9)0.00215 (6)
T270.159469 (6)0.159469 (6)0.426385 (8)0.00196 (4)
U270.090442 (6)0.090442 (6)0.176551 (8)0.00196 (4)
T280.159582 (9)0.206961 (6)0.206961 (6)0.00204 (4)
U280.090337 (9)0.043122 (6)0.043122 (6)0.00204 (4)
T290.159888 (6)0.206548 (6)0.473320 (6)0.00191 (3)
U290.090039 (6)0.043433 (6)0.223400 (6)0.00191 (3)
T300.160132 (8)0.160132 (8)0.160132 (8)0.00174 (6)
U300.090055 (8)0.090055 (8)0.090055 (8)0.00174 (6)
T310.175242 (6)0.274291 (6)0.491652 (6)0.00508 (3)
U310.074850 (6)0.024369 (6)0.241673 (6)0.00508 (3)
T320.175561 (7)0.224868 (7)0.541282 (7)0.00617 (3)
U320.074433 (7)0.025178 (7)0.291393 (7)0.00617 (3)
T330.175988 (9)0.224705 (6)0.275295 (6)0.00225 (4)
U330.074151 (9)0.025193 (6)0.025193 (6)0.00225 (4)
T340.176317 (6)0.273460 (6)0.590496 (6)0.00212 (3)
U340.073548 (6)0.023433 (6)0.340433 (6)0.00212 (3)
T350.181381 (6)0.231058 (6)0.585033 (6)0.00269 (3)
U350.068595 (6)0.018757 (6)0.335145 (6)0.00269 (3)
T360.181435 (6)0.318565 (6)0.497870 (9)0.00301 (4)
U360.068524 (6)0.068524 (6)0.247897 (9)0.00301 (4)
T370.181535 (6)0.232755 (6)0.400805 (6)0.00339 (3)
U370.068422 (6)0.017248 (6)0.150866 (6)0.00339 (3)
T380.183267 (6)0.183267 (6)0.449451 (9)0.00147 (4)
U380.066705 (6)0.066705 (6)0.199652 (9)0.00147 (4)
T390.183420 (6)0.183420 (6)0.633439 (9)0.00246 (4)
U390.066744 (6)0.066744 (6)0.383224 (9)0.00246 (4)
T400.183591 (8)0.183591 (8)0.183591 (8)0.00145 (6)
U400.066430 (8)0.066430 (8)0.066430 (8)0.00145 (6)
T410.184003 (6)0.232537 (6)0.499327 (6)0.00193 (3)
U410.065889 (6)0.017396 (6)0.249504 (6)0.00193 (3)
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M39A0.48752 (5)0.48752 (5)0.48752 (5)0.00512 (6)*0.790 (19)
M39C0.48752 (5)0.48752 (5)0.48752 (5)0.00512 (6)*0.210 (19)
O39A0.23768 (5)0.23768 (5)0.23768 (5)0.00512 (6)*0.67 (2)
O39C0.23768 (5)0.23768 (5)0.23768 (5)0.00512 (6)*0.33 (2)
O40A0.04656 (4)0.13712 (4)0.17985 (4)0.00512 (6)*0.838 (6)
O40C0.04656 (4)0.13712 (4)0.17985 (4)0.00512 (6)*0.162 (6)
A10.12822 (4)0.28127 (4)0.54827 (4)0.0052 (2)*
B10.12227 (4)0.03306 (4)0.29980 (4)0.0052 (2)*
A20.12905 (5)0.15526 (5)0.26224 (5)0.0040 (2)*
B20.12135 (5)0.09453 (5)0.01244 (5)0.0040 (2)*
A30.12884 (5)0.12884 (5)0.28896 (7)0.0041 (3)*
B30.12103 (5)0.12103 (5)0.03869 (7)0.0041 (3)*
A40.12876 (4)0.15592 (4)0.52938 (4)0.0043 (2)*
B40.12087 (5)0.09505 (4)0.27943 (4)0.0043 (2)*
A50.12905 (5)0.26291 (5)0.42222 (5)0.0043 (2)*
B50.12084 (5)0.01276 (5)0.17140 (5)0.0043 (2)*
A60.12945 (5)0.28854 (5)0.39642 (5)0.0037 (2)*
B60.12112 (5)0.03828 (5)0.14597 (5)0.0037 (2)*
A70.13005 (4)0.13005 (4)0.55407 (6)0.0001 (3)*
B70.11993 (4)0.11993 (4)0.30480 (6)0.0001 (3)*
A80.13856 (7)0.22830 (5)0.27170 (5)0.0054 (3)*
B80.11181 (7)0.02235 (5)0.02235 (5)0.0054 (3)*
A90.13891 (6)0.13891 (6)0.36109 (6)0.0053 (5)*
B90.11189 (6)0.11189 (6)0.11189 (6)0.0053 (5)*
A100.14524 (4)0.35476 (4)0.43467 (6)0.0053 (3)*
B100.10423 (4)0.10423 (4)0.18691 (6)0.0053 (3)*
A110.14596 (4)0.30377 (4)0.48749 (4)0.0055 (3)*
B110.10469 (4)0.05155 (4)0.23813 (4)0.0055 (3)*
A120.14615 (4)0.19586 (6)0.64615 (4)0.0013 (3)*
B120.10423 (4)0.05476 (6)0.39577 (4)0.0013 (3)*
A130.14674 (5)0.24558 (5)0.59441 (5)0.0050 (2)*
B130.10362 (5)0.00433 (5)0.34479 (5)0.0050 (2)*
A140.15530 (5)0.26231 (5)0.39553 (5)0.0035 (2)*
B140.09454 (5)0.01194 (5)0.14557 (5)0.0035 (2)*
A150.16323 (4)0.16323 (4)0.52068 (6)0.0020 (3)*
B150.08738 (4)0.08738 (4)0.27020 (6)0.0020 (3)*
A160.16386 (5)0.16386 (5)0.38836 (7)0.0062 (3)*
B160.08693 (5)0.08693 (5)0.13763 (7)0.0062 (3)*
A170.16450 (4)0.20195 (4)0.24557 (4)0.0049 (3)*
B170.08714 (4)0.04633 (4)0.00464 (4)0.0049 (3)*
A180.16584 (3)0.24434 (3)0.46753 (3)0.0058 (3)*
B180.08797 (3)0.00475 (3)0.22126 (3)0.0058 (3)*
A190.16570 (3)0.20083 (3)0.51125 (4)0.0063 (3)*
B190.08798 (3)0.04544 (3)0.26223 (4)0.0063 (3)*
A200.16618 (3)0.33382 (3)0.37766 (5)0.0056 (4)*
B200.08682 (3)0.08682 (3)0.12850 (5)0.0056 (4)*
A210.16894 (7)0.19734 (5)0.30266 (5)0.0065 (3)*
B210.08025 (7)0.05300 (5)0.05300 (5)0.0065 (3)*
A220.16905 (7)0.16905 (7)0.33095 (7)0.0065 (6)*
B220.08019 (7)0.08019 (7)0.08019 (7)0.0065 (6)*
A230.17010 (4)0.19674 (5)0.56910 (5)0.0061 (2)*
B230.08108 (5)0.05258 (5)0.31970 (5)0.0061 (2)*
A240.16915 (5)0.30321 (5)0.46414 (5)0.0072 (3)*
B240.07952 (5)0.05293 (5)0.21305 (5)0.0072 (3)*
A250.16966 (5)0.33034 (5)0.43639 (7)0.0067 (3)*
B250.07989 (5)0.07989 (5)0.18624 (7)0.0067 (3)*
A260.17055 (4)0.17055 (4)0.59544 (6)0.0025 (3)*
B260.07991 (4)0.07991 (4)0.34515 (6)0.0025 (3)*
A270.17971 (5)0.22900 (7)0.67971 (5)0.0043 (3)*
B270.07092 (5)0.02129 (7)0.42908 (5)0.0043 (3)*
A280.18567 (4)0.26207 (4)0.52873 (4)0.0044 (2)*
B280.06583 (4)0.01178 (4)0.27841 (4)0.0044 (2)*
A290.18551 (5)0.28705 (5)0.55345 (4)0.0046 (2)*
B290.06368 (5)0.03627 (5)0.30325 (5)0.0046 (2)*
A300.19655 (5)0.19655 (5)0.59597 (6)0.0035 (3)*
B300.05345 (5)0.05345 (5)0.34557 (6)0.0035 (3)*
A310.19754 (5)0.30246 (5)0.43621 (7)0.0065 (3)*
B310.05285 (5)0.05285 (5)0.18572 (7)0.0065 (3)*
A320.20346 (4)0.20346 (4)0.38787 (6)0.0050 (3)*
B320.04798 (4)0.04798 (4)0.13803 (6)0.0050 (3)*
A330.20203 (4)0.24558 (4)0.43149 (4)0.0047 (3)*
B330.04631 (4)0.00423 (4)0.17967 (4)0.0047 (3)*
A340.20200 (4)0.29800 (4)0.37917 (6)0.0041 (3)*
B340.04605 (4)0.04605 (4)0.12894 (6)0.0041 (3)*
A350.21164 (7)0.23781 (5)0.26219 (5)0.0032 (3)*
B350.03902 (7)0.01227 (5)0.01227 (5)0.0032 (3)*
A360.21113 (5)0.23733 (4)0.52911 (4)0.00239 (19)*
B360.03849 (5)0.01288 (4)0.27928 (4)0.00239 (19)*
A370.21108 (4)0.26252 (4)0.50389 (4)0.0030 (2)*
B370.03782 (4)0.01307 (4)0.25399 (4)0.0030 (2)*
A380.21290 (5)0.28710 (5)0.58012 (6)0.0036 (3)*
B380.03688 (5)0.03688 (5)0.32969 (6)0.0036 (3)*
A390.22765 (5)0.27235 (5)0.40558 (7)0.0054 (3)*
B390.02185 (5)0.02185 (5)0.15579 (7)0.0054 (3)*
A400.22951 (5)0.22951 (5)0.63003 (7)0.0035 (3)*
B400.02095 (5)0.02095 (5)0.38025 (7)0.0035 (3)*
A410.23700 (4)0.23700 (4)0.55465 (6)0.0031 (3)*
B410.01348 (4)0.01348 (4)0.30433 (6)0.0031 (3)*
A420.23797 (4)0.26203 (4)0.47792 (6)0.0036 (3)*
B420.01244 (5)0.01244 (5)0.22745 (6)0.0036 (3)*
A430.26232 (4)0.39653 (4)0.42267 (4)0.0038 (2)*
B430.01276 (4)0.14623 (4)0.17139 (4)0.0038 (2)*
A440.28857 (6)0.39597 (4)0.39597 (4)0.0031 (3)*
B440.03878 (6)0.14508 (4)0.14508 (4)0.0031 (3)*
A450.29650 (5)0.38776 (5)0.42997 (5)0.0047 (5)*
A460.33027 (7)0.43568 (5)0.43568 (5)0.0064 (3)*
B460.08011 (7)0.18539 (5)0.18539 (5)0.0064 (3)*
A470.33578 (4)0.37931 (5)0.43142 (4)0.0056 (2)*
B470.08684 (4)0.12915 (5)0.17996 (4)0.0056 (2)*
A480.33719 (4)0.38700 (4)0.47043 (4)0.00079 (19)*
B480.08686 (4)0.13761 (4)0.22019 (4)0.00079 (19)*
A490.34270 (9)0.38387 (6)0.38387 (6)0.0265 (6)
B490.09375 (9)0.13302 (6)0.13302 (6)0.0265 (6)
A500.36149 (7)0.40584 (5)0.40584 (5)0.0048 (3)*
B500.11102 (7)0.15532 (5)0.15532 (5)0.0048 (3)*
A510.37124 (4)0.39530 (4)0.47837 (5)0.0033 (2)*
B510.12122 (4)0.14596 (4)0.22813 (4)0.0033 (2)*
A520.38031 (4)0.42963 (5)0.47087 (4)0.0029 (2)*
B520.12978 (4)0.17987 (5)0.22130 (4)0.0029 (2)*
A530.38819 (5)0.42921 (4)0.42921 (4)0.0043 (4)*
B530.13840 (5)0.18154 (4)0.18154 (4)0.0043 (4)*
A540.13277 (13)0.23043 (10)0.53853 (10)0.0550 (8)
B540.11528 (13)0.01967 (10)0.28727 (10)0.0550 (8)
A550.13523 (10)0.27211 (8)0.49695 (9)0.0386 (6)
B550.11490 (10)0.02075 (9)0.24831 (9)0.0386 (6)
A560.13497 (9)0.36503 (9)0.40588 (10)0.0329 (7)
B560.11485 (9)0.11485 (9)0.15365 (10)0.0329 (7)
A600.14512 (5)0.22137 (5)0.56775 (4)0.0131 (3)*
B600.10392 (5)0.02922 (5)0.32060 (4)0.0131 (3)*
A57O0.13900 (5)0.13900 (5)0.40483 (7)0.00512 (6)*0.763 (14)
B57O0.11293 (6)0.11293 (6)0.15889 (9)0.00512 (6)*0.615 (14)
A58O0.13771 (8)0.22712 (5)0.22712 (5)0.00512 (6)*0.678 (16)
B58O0.10882 (10)0.02119 (7)0.02119 (7)0.00512 (6)*0.554 (15)
A610.15373 (6)0.25039 (9)0.51833 (8)0.0291 (4)
B610.09576 (6)0.00034 (9)0.26788 (8)0.0291 (4)
A620.15749 (13)0.25000.25000.0420 (13)
B620.09422 (13)0.00000.00000.0420 (13)
A630.20957 (7)0.25002 (9)0.38375 (8)0.0314 (5)
B630.04014 (7)0.00091 (9)0.13296 (9)0.0314 (5)
A64O0.22684 (5)0.22684 (5)0.40413 (8)0.00512 (6)*0.691 (16)
B64O0.02152 (7)0.02152 (7)0.15700 (9)0.00512 (6)*0.589 (17)
A650.25000.25000.42510 (10)0.0223 (8)
B650.00000.00000.17283 (10)0.0223 (8)
A660.38449 (12)0.38449 (12)0.42365 (9)0.0431 (9)
B660.13492 (12)0.13492 (12)0.17328 (9)0.0431 (9)
B67O0.15600 (5)0.15600 (5)0.15600 (5)0.00512 (6)*0.81 (2)
A680.46242 (4)0.46242 (4)0.48745 (6)0.0022 (7)*
A690.35978 (6)0.44929 (4)0.44929 (4)0.0047 (7)*
A700.20376 (5)0.20376 (5)0.25358 (7)0.0040 (7)*
A710.20351 (4)0.20351 (4)0.52064 (6)0.0014 (6)*
A720.16270 (4)0.16270 (4)0.25286 (6)0.0022 (7)*
A730.16288 (5)0.29644 (5)0.38717 (5)0.0024 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
T10.00258 (5)0.00209 (8)0.00258 (5)0.00002 (5)0.00024 (6)0.00002 (5)
U10.00258 (5)0.00209 (8)0.00258 (5)0.00002 (5)0.00024 (6)0.00002 (5)
T20.00299 (5)0.00299 (5)0.00502 (9)0.00124 (7)0.00172 (5)0.00172 (5)
U20.00299 (5)0.00299 (5)0.00502 (9)0.00124 (7)0.00172 (5)0.00172 (5)
T30.00276 (6)0.00403 (6)0.00239 (6)0.00130 (5)0.00088 (5)0.00111 (5)
U30.00276 (6)0.00403 (6)0.00239 (6)0.00130 (5)0.00088 (5)0.00111 (5)
T40.00274 (6)0.00407 (6)0.00250 (6)0.00127 (5)0.00102 (5)0.00119 (5)
U40.00274 (6)0.00407 (6)0.00250 (6)0.00127 (5)0.00102 (5)0.00119 (5)
T50.00236 (6)0.00233 (6)0.00252 (6)0.00085 (5)0.00060 (5)0.00049 (5)
U50.00236 (6)0.00233 (6)0.00252 (6)0.00085 (5)0.00060 (5)0.00049 (5)
T60.00220 (5)0.00220 (5)0.00242 (8)0.00082 (7)0.00053 (5)0.00053 (5)
U60.00220 (5)0.00220 (5)0.00242 (8)0.00082 (7)0.00053 (5)0.00053 (5)
T70.00235 (6)0.00282 (6)0.00261 (6)0.00071 (5)0.00097 (5)0.00084 (5)
U70.00235 (6)0.00282 (6)0.00261 (6)0.00071 (5)0.00097 (5)0.00084 (5)
T80.00186 (6)0.00186 (6)0.00186 (6)0.00048 (6)0.00048 (6)0.00048 (6)
U80.00186 (6)0.00186 (6)0.00186 (6)0.00048 (6)0.00048 (6)0.00048 (6)
T90.00205 (6)0.00333 (6)0.00226 (6)0.00014 (5)0.00030 (5)0.00087 (5)
U90.00205 (6)0.00333 (6)0.00226 (6)0.00014 (5)0.00030 (5)0.00087 (5)
T100.00192 (6)0.00301 (6)0.00326 (6)0.00003 (5)0.00008 (5)0.00139 (5)
U100.00192 (6)0.00301 (6)0.00326 (6)0.00003 (5)0.00008 (5)0.00139 (5)
T110.00182 (5)0.00182 (5)0.00182 (8)0.00002 (6)0.00001 (5)0.00001 (5)
U110.00182 (5)0.00182 (5)0.00182 (8)0.00002 (6)0.00001 (5)0.00001 (5)
T120.00181 (6)0.00191 (6)0.00166 (6)0.00006 (5)0.00003 (5)0.00002 (5)
U120.00181 (6)0.00191 (6)0.00166 (6)0.00006 (5)0.00003 (5)0.00002 (5)
T130.00174 (5)0.00174 (5)0.00171 (8)0.00009 (6)0.00003 (5)0.00003 (5)
U130.00174 (5)0.00174 (5)0.00171 (8)0.00009 (6)0.00003 (5)0.00003 (5)
T140.00319 (5)0.00319 (5)0.00324 (8)0.00027 (7)0.00068 (5)0.00068 (5)
U140.00319 (5)0.00319 (5)0.00324 (8)0.00027 (7)0.00068 (5)0.00068 (5)
T150.00247 (6)0.00182 (6)0.00246 (6)0.00059 (5)0.00032 (5)0.00057 (5)
U150.00247 (6)0.00182 (6)0.00246 (6)0.00059 (5)0.00032 (5)0.00057 (5)
T160.00236 (5)0.00236 (5)0.00185 (8)0.00027 (6)0.00041 (5)0.00041 (5)
U160.00236 (5)0.00236 (5)0.00185 (8)0.00027 (6)0.00041 (5)0.00041 (5)
T170.00309 (6)0.00638 (6)0.00442 (6)0.00135 (5)0.00039 (5)0.00295 (5)
U170.00309 (6)0.00638 (6)0.00442 (6)0.00135 (5)0.00039 (5)0.00295 (5)
T180.00334 (6)0.00452 (6)0.00654 (7)0.00043 (5)0.00168 (5)0.00280 (5)
U180.00334 (6)0.00452 (6)0.00654 (7)0.00043 (5)0.00168 (5)0.00280 (5)
T190.00409 (6)0.00949 (7)0.00456 (6)0.00266 (5)0.00104 (5)0.00368 (5)
U190.00409 (6)0.00949 (7)0.00456 (6)0.00266 (5)0.00104 (5)0.00368 (5)
T200.00305 (6)0.00228 (6)0.00211 (6)0.00002 (5)0.00006 (5)0.00033 (5)
U200.00305 (6)0.00228 (6)0.00211 (6)0.00002 (5)0.00006 (5)0.00033 (5)
T210.00371 (6)0.00444 (6)0.00310 (6)0.00203 (5)0.00018 (5)0.00089 (5)
U210.00371 (6)0.00444 (6)0.00310 (6)0.00203 (5)0.00018 (5)0.00089 (5)
T220.00370 (6)0.00340 (6)0.00428 (6)0.00002 (5)0.00193 (5)0.00077 (5)
U220.00370 (6)0.00340 (6)0.00428 (6)0.00002 (5)0.00193 (5)0.00077 (5)
T230.00451 (5)0.00451 (5)0.00205 (8)0.00119 (7)0.00066 (5)0.00066 (5)
U230.00451 (5)0.00451 (5)0.00205 (8)0.00119 (7)0.00066 (5)0.00066 (5)
T240.00199 (5)0.00199 (5)0.00197 (8)0.00028 (6)0.00019 (5)0.00019 (5)
U240.00199 (5)0.00199 (5)0.00197 (8)0.00028 (6)0.00019 (5)0.00019 (5)
T250.00207 (6)0.00188 (6)0.00192 (6)0.00047 (5)0.00001 (5)0.00014 (5)
U250.00207 (6)0.00188 (6)0.00192 (6)0.00047 (5)0.00001 (5)0.00014 (5)
T260.00215 (6)0.00215 (6)0.00215 (6)0.00047 (6)0.00047 (6)0.00047 (6)
U260.00215 (6)0.00215 (6)0.00215 (6)0.00047 (6)0.00047 (6)0.00047 (6)
T270.00199 (5)0.00199 (5)0.00189 (8)0.00003 (6)0.00005 (5)0.00005 (5)
U270.00199 (5)0.00199 (5)0.00189 (8)0.00003 (6)0.00005 (5)0.00005 (5)
T280.00209 (8)0.00202 (5)0.00202 (5)0.00021 (5)0.00021 (5)0.00015 (6)
U280.00209 (8)0.00202 (5)0.00202 (5)0.00021 (5)0.00021 (5)0.00015 (6)
T290.00185 (6)0.00185 (6)0.00204 (6)0.00017 (5)0.00018 (5)0.00017 (5)
U290.00185 (6)0.00185 (6)0.00204 (6)0.00017 (5)0.00018 (5)0.00017 (5)
T300.00174 (6)0.00174 (6)0.00174 (6)0.00013 (6)0.00013 (6)0.00013 (6)
U300.00174 (6)0.00174 (6)0.00174 (6)0.00013 (6)0.00013 (6)0.00013 (6)
T310.00751 (6)0.00524 (6)0.00248 (6)0.00380 (5)0.00105 (5)0.00028 (5)
U310.00751 (6)0.00524 (6)0.00248 (6)0.00380 (5)0.00105 (5)0.00028 (5)
T320.01042 (7)0.00267 (6)0.00542 (6)0.00164 (5)0.00471 (5)0.00073 (5)
U320.01042 (7)0.00267 (6)0.00542 (6)0.00164 (5)0.00471 (5)0.00073 (5)
T330.00188 (8)0.00243 (5)0.00243 (5)0.00059 (5)0.00059 (5)0.00034 (7)
U330.00188 (8)0.00243 (5)0.00243 (5)0.00059 (5)0.00059 (5)0.00034 (7)
T340.00173 (6)0.00258 (6)0.00204 (6)0.00011 (5)0.00046 (5)0.00016 (5)
U340.00173 (6)0.00258 (6)0.00204 (6)0.00011 (5)0.00046 (5)0.00016 (5)
T350.00332 (6)0.00200 (6)0.00275 (6)0.00024 (5)0.00107 (5)0.00035 (5)
U350.00332 (6)0.00200 (6)0.00275 (6)0.00024 (5)0.00107 (5)0.00035 (5)
T360.00348 (5)0.00348 (5)0.00205 (8)0.00186 (7)0.00007 (5)0.00007 (5)
U360.00348 (5)0.00348 (5)0.00205 (8)0.00186 (7)0.00007 (5)0.00007 (5)
T370.00448 (6)0.00298 (6)0.00272 (6)0.00153 (5)0.00142 (5)0.00117 (5)
U370.00448 (6)0.00298 (6)0.00272 (6)0.00153 (5)0.00142 (5)0.00117 (5)
T380.00146 (5)0.00146 (5)0.00148 (8)0.00012 (6)0.00004 (4)0.00004 (4)
U380.00146 (5)0.00146 (5)0.00148 (8)0.00012 (6)0.00004 (4)0.00004 (4)
T390.00244 (5)0.00244 (5)0.00250 (8)0.00000 (7)0.00018 (5)0.00018 (5)
U390.00244 (5)0.00244 (5)0.00250 (8)0.00000 (7)0.00018 (5)0.00018 (5)
T400.00145 (6)0.00145 (6)0.00145 (6)0.00015 (6)0.00015 (6)0.00015 (6)
U400.00145 (6)0.00145 (6)0.00145 (6)0.00015 (6)0.00015 (6)0.00015 (6)
T410.00213 (6)0.00178 (6)0.00189 (6)0.00006 (5)0.00026 (5)0.00026 (5)
U410.00213 (6)0.00178 (6)0.00189 (6)0.00006 (5)0.00026 (5)0.00026 (5)
T420.00464 (8)0.00298 (5)0.00298 (5)0.00169 (5)0.00169 (5)0.00134 (7)
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A490.0099 (10)0.0348 (9)0.0348 (9)0.0011 (5)0.0011 (5)0.0280 (11)
B490.0099 (10)0.0348 (9)0.0348 (9)0.0011 (5)0.0011 (5)0.0280 (11)
A540.087 (2)0.0406 (13)0.0375 (14)0.0097 (14)0.0351 (14)0.0054 (10)
B540.087 (2)0.0406 (13)0.0375 (14)0.0097 (14)0.0351 (14)0.0054 (10)
A550.0534 (13)0.0307 (12)0.0318 (12)0.0226 (10)0.0123 (10)0.0112 (9)
B550.0534 (13)0.0307 (12)0.0318 (12)0.0226 (10)0.0123 (10)0.0112 (9)
A560.0410 (10)0.0410 (10)0.0168 (15)0.0003 (12)0.0143 (9)0.0143 (9)
B560.0410 (10)0.0410 (10)0.0168 (15)0.0003 (12)0.0143 (9)0.0143 (9)
A610.0112 (7)0.0394 (11)0.0366 (10)0.0049 (7)0.0027 (7)0.0228 (8)
B610.0112 (7)0.0394 (11)0.0366 (10)0.0049 (7)0.0027 (7)0.0228 (8)
A620.0096 (17)0.058 (2)0.058 (2)0.0000.0000.051 (2)
B620.0096 (17)0.058 (2)0.058 (2)0.0000.0000.051 (2)
A630.0103 (7)0.0400 (11)0.0440 (11)0.0036 (7)0.0038 (7)0.0345 (10)
B630.0103 (7)0.0400 (11)0.0440 (11)0.0036 (7)0.0038 (7)0.0345 (10)
A650.0324 (11)0.0324 (11)0.0020 (16)0.0219 (14)0.0000.000
B650.0324 (11)0.0324 (11)0.0020 (16)0.0219 (14)0.0000.000
A660.0596 (14)0.0596 (14)0.0101 (10)0.0540 (17)0.0106 (10)0.0106 (10)
B660.0596 (14)0.0596 (14)0.0101 (10)0.0540 (17)0.0106 (10)0.0106 (10)

Experimental details

(at19)(act45)(act71)
Crystal data
Chemical formulaAl282.23Ta161.77Al3339.80Cu231.95Ta2336Al12827.56Cu1244.05Ta9063
Mr36886.85527545.122065084.38
Crystal system, space groupCubic, F43mCubic, F43mCubic, F43m
Temperature (K)293293293
a (Å)19.1663 (1) 45.376 (1) 71.490 (4)
V3)7040.68 (6)93428 (4)365372 (35)
Z111
Radiation typeMo KαSynchrotron, λ = 0.69260 ÅSynchrotron, λ = 0.70850 Å
µ (mm1)63.4170.1170.04
Crystal size (mm)0.04 × 0.02 × 0.020.03 × 0.02 × 0.020.01 × 0.01 × 0.01
Data collection
DiffractometerGoniometer Xcalibur, detector: Onyx CCD
diffractometer
MAR345 image plate
diffractometer
PILATUS 6M pixel detector
diffractometer
Absorption correctionMulti-scan
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
Multi-scan
XDS (Kabsch, 1993)
Multi-scan
XDS (Kabsch, 1993)
Tmin, Tmax0.186, 0.3640.273, 0.4190.541, 0.721
No. of measured, independent and
observed [I > 2σ(I)] reflections
33911, 5264, 3661 157953, 12010, 11816 1759829, 48023, 47991
Rint0.0560.0570.042
(sin θ/λ)max1)1.2980.6940.715
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.038, 0.084, 0.90 0.019, 0.046, 1.08 0.024, 0.061, 1.12
No. of reflections52641201048023
No. of parameters625201393
w = 1/[σ2(Fo2) + (0.0426P)2]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ2(Fo2) + (0.0206P)2 + 3145.467P]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ2(Fo2) + (0.0187P)2 + 32396.1992P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)9.80, 10.354.34, 2.796.77, 4.39
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairsFlack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairsFlack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter0.548 (17)0.376 (5)0.499 (6)

Computer programs: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10), CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10), XDS (Kabsch, 1993), SUPERFLIP (Palatinus & Chapuis, 2007), SHELXL97 (Sheldrick, 1997).

 

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