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Monoclinic dicaesium copper tetra­aluminate, Cs2CuAl4O8, space group P21/c, a = 8.4551 (7), b = 10.012 (1), c = 17.073 (2) Å, β = 101.643 (9)°, Z = 6, was obtained by high-temperature crystallization from a phosphate flux. Its microporous crystal structure presents the first example of double layers built from [AlO4] tetrahedra combined in 4-, 6- and 8-rings, topologically similar to those found in the ATT-type zeolites and isostructural minerals armstrongite, davanite and dalyite. These layers show a rare arrangement of three [AlO4] tetrahedra sharing one oxygen vertex. The aluminate slabs are further linked by chains of edge-sharing [CuO4] square planes to form a mixed anionic three-dimensional framework with Cs+ cations in channels and cavities. An unusually short Cu...Cs distance of 3.166 Å is ascribed to the strong Jahn–Teller effect of Cu2+. The magnetic subsystem demonstrates properties of an alternating antiferromagnetic chain with a gap in the spectrum of magnetic excitations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615014699/ra5007sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615014699/ra5007Isup2.hkl
Contains datablock I

CCDC reference: 1417100

Computing details top

Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46); cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46); data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46); program(s) used to solve structure: SIR92 program (Altomare et al., 1994); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014); molecular graphics: DIAMOND (Brandenburg, 1999).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
dicesium copper tetraaluminate top
Crystal data top
Cs2CuAl4O8F(000) = 1530
Mr = 565.29Dx = 3.979 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.4551 (7) ÅCell parameters from 12641 reflections
b = 10.012 (1) Åθ = 3.0–34.8?°
c = 17.073 (2) ŵ = 10.31 mm1
β = 101.643 (9)°T = 293 K
V = 1415.5 (3) Å3Needle, grey-violet
Z = 60.42 × 0.06 × 0.06 mm
Data collection top
Xcalibur, Sapphire3
diffractometer
3868 reflections with I > 2σ(I)
Detector resolution: 16.0630 pixels mm-1Rint = 0.039
ω scansθmax = 30.0°, θmin = 3.1°
Absorption correction: analytical
CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
h = 1111
Tmin = 0.136, Tmax = 0.557k = 1414
29656 measured reflectionsl = 2424
4117 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027 w = 1/[σ2(Fo2) + (0.010P)2 + 8.P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.058(Δ/σ)max = 0.001
S = 1.23Δρmax = 1.82 e Å3
4117 reflectionsΔρmin = 1.27 e Å3
206 parametersExtinction correction: SHELXL2014/7 (Sheldrick 2014, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00073 (5)
Crystal data top
Cs2CuAl4O8V = 1415.5 (3) Å3
Mr = 565.29Z = 6
Monoclinic, P21/cMo Kα radiation
a = 8.4551 (7) ŵ = 10.31 mm1
b = 10.012 (1) ÅT = 293 K
c = 17.073 (2) Å0.42 × 0.06 × 0.06 mm
β = 101.643 (9)°
Data collection top
Xcalibur, Sapphire3
diffractometer
4117 independent reflections
Absorption correction: analytical
CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
3868 reflections with I > 2σ(I)
Tmin = 0.136, Tmax = 0.557Rint = 0.039
29656 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.027206 parameters
wR(F2) = 0.0580 restraints
S = 1.23Δρmax = 1.82 e Å3
4117 reflectionsΔρmin = 1.27 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
Cs10.13526 (3)0.82663 (3)0.03191 (2)0.01861 (7)
Cs20.73507 (4)0.26728 (3)0.19686 (2)0.02079 (7)
Cs30.39253 (4)0.19230 (3)0.00601 (2)0.02702 (8)
Cu10.00000.50000.00000.00766 (12)
Cu20.33215 (5)0.50449 (5)0.00088 (3)0.00844 (10)
Al10.22285 (13)0.44457 (11)0.16116 (7)0.0057 (2)
Al20.08763 (13)0.60687 (11)0.16896 (7)0.0058 (2)
Al30.20768 (13)0.11231 (11)0.17121 (7)0.0061 (2)
Al40.10221 (13)0.43993 (11)0.32131 (7)0.0065 (2)
Al50.53831 (13)0.60020 (11)0.16929 (7)0.0056 (2)
Al60.47507 (13)0.43095 (11)0.32054 (7)0.0062 (2)
O10.1962 (3)0.5413 (3)0.07437 (15)0.0079 (5)
O20.0764 (3)0.5007 (3)0.21834 (16)0.0080 (5)
O30.2523 (3)0.5845 (3)0.22044 (15)0.0068 (5)
O40.4202 (3)0.4900 (3)0.21793 (16)0.0086 (5)
O50.4767 (3)0.7630 (3)0.17235 (18)0.0140 (6)
O60.3574 (3)0.0241 (3)0.13626 (16)0.0099 (5)
O70.3064 (3)0.4669 (3)0.36160 (17)0.0114 (5)
O80.0400 (3)0.7754 (3)0.17359 (18)0.0124 (5)
O90.0177 (3)0.0446 (3)0.13484 (16)0.0102 (5)
O100.2130 (4)0.2771 (3)0.14297 (18)0.0130 (6)
O110.5291 (3)0.5335 (3)0.07406 (17)0.0145 (6)
O120.1392 (3)0.5415 (3)0.07266 (17)0.0165 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.02520 (14)0.01311 (12)0.01824 (13)0.00078 (10)0.00608 (10)0.00078 (10)
Cs20.02375 (14)0.01236 (13)0.02408 (15)0.00228 (10)0.00034 (11)0.00021 (10)
Cs30.0501 (2)0.01759 (14)0.01654 (14)0.00660 (13)0.01433 (13)0.00057 (11)
Cu10.0055 (3)0.0114 (3)0.0061 (3)0.0006 (2)0.0011 (2)0.0020 (2)
Cu20.0059 (2)0.0127 (2)0.0068 (2)0.00047 (16)0.00146 (16)0.00192 (17)
Al10.0060 (5)0.0055 (5)0.0059 (5)0.0002 (4)0.0018 (4)0.0001 (4)
Al20.0051 (5)0.0069 (5)0.0055 (5)0.0006 (4)0.0014 (4)0.0002 (4)
Al30.0054 (5)0.0064 (5)0.0066 (5)0.0002 (4)0.0015 (4)0.0006 (4)
Al40.0061 (5)0.0065 (5)0.0075 (5)0.0006 (4)0.0026 (4)0.0011 (4)
Al50.0054 (5)0.0061 (5)0.0056 (5)0.0000 (4)0.0017 (4)0.0008 (4)
Al60.0048 (5)0.0064 (5)0.0071 (5)0.0007 (4)0.0005 (4)0.0008 (4)
O10.0072 (11)0.0119 (13)0.0044 (11)0.0006 (10)0.0007 (9)0.0004 (10)
O20.0076 (12)0.0102 (12)0.0070 (12)0.0017 (10)0.0031 (9)0.0011 (10)
O30.0044 (11)0.0107 (13)0.0053 (11)0.0002 (9)0.0008 (9)0.0006 (10)
O40.0064 (11)0.0115 (13)0.0072 (12)0.0010 (10)0.0005 (9)0.0023 (10)
O50.0137 (13)0.0073 (13)0.0195 (15)0.0001 (10)0.0000 (11)0.0009 (11)
O60.0105 (12)0.0110 (13)0.0083 (12)0.0039 (10)0.0019 (10)0.0016 (10)
O70.0070 (12)0.0158 (14)0.0117 (13)0.0008 (10)0.0025 (10)0.0030 (11)
O80.0167 (14)0.0064 (12)0.0164 (14)0.0010 (10)0.0090 (11)0.0007 (10)
O90.0088 (12)0.0134 (13)0.0082 (12)0.0035 (10)0.0012 (10)0.0009 (10)
O100.0179 (14)0.0069 (13)0.0145 (13)0.0001 (11)0.0040 (11)0.0014 (11)
O110.0068 (12)0.0294 (17)0.0078 (12)0.0032 (11)0.0029 (10)0.0076 (12)
O120.0068 (12)0.0350 (18)0.0080 (13)0.0027 (12)0.0017 (10)0.0094 (13)
Geometric parameters (Å, º) top
Cs1—O12.966 (3)Al2—Cs2iv3.7359 (12)
Cs1—O6i3.043 (3)Al2—Cs2ix3.7845 (12)
Cs1—O9i3.089 (3)Al2—Cs3ii4.0625 (12)
Cs1—O83.124 (3)Al3—O101.722 (3)
Cs1—O9ii3.155 (3)Al3—O91.739 (3)
Cs1—O53.420 (3)Al3—O61.745 (3)
Cs1—Cu13.4709 (4)Al3—O3x1.833 (3)
Cs1—Al3i3.6912 (12)Al3—Cs1xi3.6912 (12)
Cs1—Al4iii3.6917 (12)Al3—Cs1ii4.0925 (12)
Cs1—Cu23.7233 (6)Al3—Cs2v4.0989 (12)
Cs1—Al6iv3.8655 (12)Al3—Cs2ix4.3900 (12)
Cs1—Al23.9556 (12)Al4—O9iii1.730 (3)
Cs2—O8v3.040 (3)Al4—O8x1.737 (3)
Cs2—O5v3.131 (3)Al4—O71.746 (3)
Cs2—O7v3.166 (3)Al4—O21.831 (3)
Cs2—O3vi3.200 (3)Al4—Cs2iv3.5920 (12)
Cs2—O2v3.291 (3)Al4—Cs1x3.6918 (12)
Cs2—O4v3.510 (3)Al4—Cs2ix3.8048 (12)
Cs2—O43.546 (3)Al4—Cs3xii3.8207 (12)
Cs2—O9vi3.581 (3)Al4—Cs1xiii4.2500 (12)
Cs2—Al4v3.5920 (12)Al5—O51.716 (3)
Cs2—O113.614 (3)Al5—O111.745 (3)
Cs2—O2vi3.674 (3)Al5—O41.799 (3)
Cs2—Al53.7126 (12)Al5—O3vi1.816 (3)
Cs3—O62.853 (3)Al5—Cs3viii3.7845 (12)
Cs3—O7vii2.902 (3)Al5—Cs2iv3.9364 (12)
Cs3—O103.150 (3)Al6—O5v1.728 (3)
Cs3—Cu23.1655 (7)Al6—O6iv1.732 (3)
Cs3—O11viii3.195 (3)Al6—O71.748 (3)
Cs3—O5viii3.472 (3)Al6—O41.818 (3)
Cs3—O12ii3.512 (3)Al6—Cs3xii3.5956 (12)
Cs3—Al33.5804 (12)Al6—Cs2iv3.7909 (12)
Cs3—Al6vii3.5956 (12)Al6—Cs1v3.8655 (12)
Cs3—O113.716 (3)Al6—Cs3iv3.9410 (12)
Cs3—Al5viii3.7845 (12)O2—Cs2iv3.291 (3)
Cs3—O7v3.789 (3)O2—Cs2ix3.674 (3)
Cu1—O1ii1.920 (3)O3—Al5ix1.816 (3)
Cu1—O11.920 (3)O3—Al3iii1.833 (3)
Cu1—O12ii1.920 (3)O3—Cs2ix3.200 (3)
Cu1—O121.920 (3)O4—Cs2iv3.510 (3)
Cu1—Cu2ii2.8117 (5)O5—Al6iv1.728 (3)
Cu1—Cu22.8118 (5)O5—Cs2iv3.131 (3)
Cu1—Cs1ii3.4710 (4)O5—Cs3viii3.472 (3)
Cu2—O12ii1.889 (3)O6—Al6v1.732 (3)
Cu2—O111.906 (3)O6—Cs1xi3.043 (3)
Cu2—O11viii1.917 (3)O7—Cs3xii2.902 (3)
Cu2—O11.925 (3)O7—Cs2iv3.166 (3)
Cu2—Cu2viii2.8340 (9)O7—Cs3iv3.789 (3)
Cu2—Cs3viii3.8373 (6)O8—Al4iii1.737 (3)
Cu2—Cs2viii3.9966 (7)O8—Cs2iv3.040 (3)
Al1—O101.704 (3)O9—Al4x1.730 (3)
Al1—O11.746 (3)O9—Cs1xi3.089 (3)
Al1—O41.811 (3)O9—Cs1ii3.155 (3)
Al1—O21.814 (3)O9—Cs2ix3.581 (3)
Al1—Cs2iv4.0116 (12)O11—Cu2viii1.917 (3)
Al2—O81.733 (3)O11—Cs3viii3.195 (3)
Al2—O121.741 (3)O12—Cu2ii1.889 (3)
Al2—O31.805 (3)O12—Cs3ii3.512 (3)
Al2—O21.815 (3)O12—Cs2ix3.752 (3)
O1—Cs1—O6i115.23 (7)O4—Al1—O2106.83 (13)
O1—Cs1—O9i126.95 (7)O10—Al1—Cs2iv153.85 (11)
O6i—Cs1—O9i55.91 (7)O1—Al1—Cs2iv92.66 (10)
O1—Cs1—O874.85 (7)O4—Al1—Cs2iv60.95 (9)
O6i—Cs1—O889.22 (7)O2—Al1—Cs2iv53.99 (9)
O9i—Cs1—O854.42 (7)O10—Al1—Cs344.80 (10)
O1—Cs1—O9ii129.30 (7)O1—Al1—Cs378.27 (10)
O6i—Cs1—O9ii110.80 (7)O4—Al1—Cs395.47 (10)
O9i—Cs1—O9ii95.98 (7)O2—Al1—Cs3154.12 (10)
O8—Cs1—O9ii126.43 (7)Cs2iv—Al1—Cs3151.88 (3)
O1—Cs1—O564.47 (7)O8—Al2—O12114.88 (16)
O6i—Cs1—O551.42 (7)O8—Al2—O3107.09 (14)
O9i—Cs1—O593.19 (7)O12—Al2—O3110.02 (14)
O8—Cs1—O583.78 (8)O8—Al2—O2113.60 (14)
O9ii—Cs1—O5147.47 (7)O12—Al2—O2103.93 (15)
O1—Cs1—Cu133.55 (5)O3—Al2—O2107.08 (13)
O6i—Cs1—Cu1148.09 (5)O8—Al2—Cs2iv53.42 (10)
O9i—Cs1—Cu1128.40 (5)O12—Al2—Cs2iv139.23 (11)
O8—Cs1—Cu176.94 (5)O3—Al2—Cs2iv110.70 (9)
O9ii—Cs1—Cu1100.45 (5)O2—Al2—Cs2iv61.73 (9)
O5—Cs1—Cu198.01 (5)O8—Al2—Cs2ix164.45 (11)
O1—Cs1—Al3i126.20 (5)O12—Al2—Cs2ix75.59 (12)
O6i—Cs1—Al3i27.97 (5)O3—Al2—Cs2ix57.51 (9)
O9i—Cs1—Al3i27.95 (5)O2—Al2—Cs2ix72.56 (9)
O8—Cs1—Al3i70.80 (6)Cs2iv—Al2—Cs2ix126.61 (3)
O9ii—Cs1—Al3i104.43 (6)O8—Al2—Cs149.55 (10)
O5—Cs1—Al3i71.68 (5)O12—Al2—Cs173.08 (11)
Cu1—Cs1—Al3i146.905 (19)O3—Al2—Cs1149.75 (10)
O1—Cs1—Al4iii102.79 (5)O2—Al2—Cs1100.95 (9)
O6i—Cs1—Al4iii76.05 (5)Cs2iv—Al2—Cs172.97 (2)
O9i—Cs1—Al4iii27.78 (5)Cs2ix—Al2—Cs1145.31 (3)
O8—Cs1—Al4iii27.97 (6)O8—Al2—Cs3ii70.05 (11)
O9ii—Cs1—Al4iii107.87 (5)O12—Al2—Cs3ii59.40 (11)
O5—Cs1—Al4iii94.53 (6)O3—Al2—Cs3ii88.97 (9)
Cu1—Cs1—Al4iii100.891 (19)O2—Al2—Cs3ii160.69 (10)
Al3i—Cs1—Al4iii50.71 (2)Cs2iv—Al2—Cs3ii123.20 (3)
O1—Cs1—Cu230.88 (5)Cs2ix—Al2—Cs3ii109.18 (3)
O6i—Cs1—Cu2114.14 (5)Cs1—Al2—Cs3ii66.242 (19)
O9i—Cs1—Cu2154.47 (5)O10—Al3—O9110.38 (15)
O8—Cs1—Cu2105.70 (5)O10—Al3—O6109.12 (15)
O9ii—Cs1—Cu2109.43 (5)O9—Al3—O6111.22 (15)
O5—Cs1—Cu266.70 (5)O10—Al3—O3x114.62 (14)
Cu1—Cs1—Cu245.847 (9)O9—Al3—O3x106.77 (13)
Al3i—Cs1—Cu2138.34 (2)O6—Al3—O3x104.61 (13)
Al4iii—Cs1—Cu2133.56 (2)O10—Al3—Cs361.62 (10)
O1—Cs1—Al6iv91.02 (5)O9—Al3—Cs3108.94 (10)
O6i—Cs1—Al6iv25.67 (5)O6—Al3—Cs351.80 (9)
O9i—Cs1—Al6iv76.60 (5)O3x—Al3—Cs3142.67 (9)
O8—Cs1—Al6iv90.85 (6)O10—Al3—Cs1xi124.91 (11)
O9ii—Cs1—Al6iv128.16 (5)O9—Al3—Cs1xi56.39 (10)
O5—Cs1—Al6iv26.55 (5)O6—Al3—Cs1xi54.87 (10)
Cu1—Cs1—Al6iv124.566 (19)O3x—Al3—Cs1xi120.40 (10)
Al3i—Cs1—Al6iv50.36 (2)Cs3—Al3—Cs1xi73.01 (2)
Al4iii—Cs1—Al6iv89.05 (3)O10—Al3—Cs1ii70.96 (11)
Cu2—Cs1—Al6iv89.08 (2)O9—Al3—Cs1ii46.38 (9)
O1—Cs1—Al253.11 (5)O6—Al3—Cs1ii102.98 (10)
O6i—Cs1—Al2109.05 (5)O3x—Al3—Cs1ii147.59 (9)
O9i—Cs1—Al279.05 (5)Cs3—Al3—Cs1ii69.29 (2)
O8—Cs1—Al224.97 (5)Cs1xi—Al3—Cs1ii64.71 (2)
O9ii—Cs1—Al2127.13 (5)O10—Al3—Cs2v162.65 (11)
O5—Cs1—Al285.25 (5)O9—Al3—Cs2v82.29 (10)
Cu1—Cs1—Al252.234 (17)O6—Al3—Cs2v75.39 (10)
Al3i—Cs1—Al294.98 (3)O3x—Al3—Cs2v48.70 (9)
Al4iii—Cs1—Al251.69 (3)Cs3—Al3—Cs2v126.83 (3)
Cu2—Cs1—Al283.57 (2)Cs1xi—Al3—Cs2v71.75 (2)
Al6iv—Cs1—Al2102.12 (3)Cs1ii—Al3—Cs2v125.20 (3)
O8v—Cs2—O5v90.26 (7)O10—Al3—Cs2ix76.42 (10)
O8v—Cs2—O7v106.17 (7)O9—Al3—Cs2ix51.65 (10)
O5v—Cs2—O7v99.73 (7)O6—Al3—Cs2ix161.97 (10)
O8v—Cs2—O3vi83.12 (7)O3x—Al3—Cs2ix87.67 (9)
O5v—Cs2—O3vi86.16 (7)Cs3—Al3—Cs2ix123.39 (3)
O7v—Cs2—O3vi168.85 (7)Cs1xi—Al3—Cs2ix107.59 (3)
O8v—Cs2—O2v55.76 (7)Cs1ii—Al3—Cs2ix61.851 (18)
O5v—Cs2—O2v88.35 (7)Cs2v—Al3—Cs2ix104.59 (2)
O7v—Cs2—O2v51.77 (7)O9iii—Al4—O8x110.05 (14)
O3vi—Cs2—O2v138.48 (7)O9iii—Al4—O7110.81 (15)
O8v—Cs2—O4v93.03 (7)O8x—Al4—O7114.35 (15)
O5v—Cs2—O4v51.55 (7)O9iii—Al4—O2104.34 (14)
O7v—Cs2—O4v49.63 (7)O8x—Al4—O2112.62 (14)
O3vi—Cs2—O4v137.60 (6)O7—Al4—O2104.10 (13)
O2v—Cs2—O4v50.55 (6)O9iii—Al4—Cs2iv75.69 (10)
O8v—Cs2—O4116.94 (7)O8x—Al4—Cs2iv174.21 (11)
O5v—Cs2—O452.22 (7)O7—Al4—Cs2iv61.80 (10)
O7v—Cs2—O4126.28 (7)O2—Al4—Cs2iv65.63 (9)
O3vi—Cs2—O450.93 (6)O9iii—Al4—Cs1x56.35 (10)
O2v—Cs2—O4140.56 (6)O8x—Al4—Cs1x57.51 (10)
O4v—Cs2—O495.97 (2)O7—Al4—Cs1x114.22 (10)
O8v—Cs2—O9vi73.34 (7)O2—Al4—Cs1x141.08 (9)
O5v—Cs2—O9vi135.57 (7)Cs2iv—Al4—Cs1x127.53 (3)
O7v—Cs2—O9vi49.72 (6)O9iii—Al4—Cs2ix91.92 (10)
O3vi—Cs2—O9vi130.37 (6)O8x—Al4—Cs2ix51.38 (10)
O2v—Cs2—O9vi48.11 (6)O7—Al4—Cs2ix157.04 (11)
O4v—Cs2—O9vi87.59 (6)O2—Al4—Cs2ix71.89 (9)
O4—Cs2—O9vi168.79 (6)Cs2iv—Al4—Cs2ix130.53 (3)
O8v—Cs2—Al4v78.69 (6)Cs1x—Al4—Cs2ix75.24 (2)
O5v—Cs2—Al4v109.47 (6)O9iii—Al4—Cs3xii100.82 (10)
O7v—Cs2—Al4v29.08 (5)O8x—Al4—Cs3xii77.33 (11)
O3vi—Cs2—Al4v155.88 (5)O7—Al4—Cs3xii46.27 (10)
O2v—Cs2—Al4v30.46 (5)O2—Al4—Cs3xii147.10 (9)
O4v—Cs2—Al4v59.74 (5)Cs2iv—Al4—Cs3xii101.18 (3)
O4—Cs2—Al4v153.00 (5)Cs1x—Al4—Cs3xii71.34 (2)
O9vi—Cs2—Al4v27.91 (5)Cs2ix—Al4—Cs3xii128.27 (3)
O8v—Cs2—O11129.86 (7)O9iii—Al4—Cs1xiii40.97 (9)
O5v—Cs2—O1198.38 (7)O8x—Al4—Cs1xiii116.62 (11)
O7v—Cs2—O11120.53 (7)O7—Al4—Cs1xiii71.99 (10)
O3vi—Cs2—O1148.77 (6)O2—Al4—Cs1xiii127.17 (10)
O2v—Cs2—O11170.89 (6)Cs2iv—Al4—Cs1xiii67.07 (2)
O4v—Cs2—O11130.32 (6)Cs1x—Al4—Cs1xiii63.039 (19)
O4—Cs2—O1146.47 (6)Cs2ix—Al4—Cs1xiii128.99 (3)
O9vi—Cs2—O11124.05 (6)Cs3xii—Al4—Cs1xiii64.58 (2)
Al4v—Cs2—O11140.44 (5)O5—Al5—O11115.81 (16)
O8v—Cs2—O2vi51.44 (7)O5—Al5—O4111.61 (15)
O5v—Cs2—O2vi119.21 (7)O11—Al5—O4105.71 (14)
O7v—Cs2—O2vi132.11 (6)O5—Al5—O3vi109.90 (14)
O3vi—Cs2—O2vi49.51 (6)O11—Al5—O3vi105.71 (13)
O2v—Cs2—O2vi99.85 (2)O4—Al5—O3vi107.62 (13)
O4v—Cs2—O2vi144.47 (6)O5—Al5—Cs2168.65 (11)
O4—Cs2—O2vi100.40 (6)O11—Al5—Cs273.09 (11)
O9vi—Cs2—O2vi82.41 (6)O4—Al5—Cs270.56 (9)
Al4v—Cs2—O2vi106.39 (5)O3vi—Al5—Cs259.52 (9)
O11—Cs2—O2vi82.28 (6)O5—Al5—Cs3viii66.35 (11)
O8v—Cs2—Al5111.14 (6)O11—Al5—Cs3viii57.19 (11)
O5v—Cs2—Al578.26 (6)O4—Al5—Cs3viii152.90 (10)
O7v—Cs2—Al5142.62 (5)O3vi—Al5—Cs3viii97.85 (9)
O3vi—Cs2—Al529.27 (5)Cs2—Al5—Cs3viii117.15 (3)
O2v—Cs2—Al5161.59 (5)O5—Al5—Cs2iv50.27 (11)
O4v—Cs2—Al5124.55 (5)O11—Al5—Cs2iv141.50 (10)
O4—Cs2—Al528.59 (5)O4—Al5—Cs2iv63.07 (9)
O9vi—Cs2—Al5146.12 (5)O3vi—Al5—Cs2iv112.79 (9)
Al4v—Cs2—Al5167.92 (3)Cs2—Al5—Cs2iv127.48 (3)
O11—Cs2—Al527.51 (5)Cs3viii—Al5—Cs2iv115.36 (3)
O2vi—Cs2—Al576.38 (5)O5—Al5—Cs146.63 (10)
O6—Cs3—O7vii106.87 (8)O11—Al5—Cs179.33 (11)
O6—Cs3—O1055.87 (7)O4—Al5—Cs196.94 (9)
O7vii—Cs3—O10134.64 (8)O3vi—Al5—Cs1152.08 (10)
O6—Cs3—Cu2124.79 (6)Cs2—Al5—Cs1144.71 (3)
O7vii—Cs3—Cu2119.98 (6)Cs3viii—Al5—Cs161.189 (18)
O10—Cs3—Cu270.32 (5)Cs2iv—Al5—Cs166.719 (19)
O6—Cs3—O11viii154.70 (8)O5v—Al6—O6iv109.42 (15)
O7vii—Cs3—O11viii98.42 (8)O5v—Al6—O7111.84 (15)
O10—Cs3—O11viii104.99 (7)O6iv—Al6—O7112.45 (15)
Cu2—Cs3—O11viii35.07 (5)O5v—Al6—O4113.25 (15)
O6—Cs3—O5viii149.48 (7)O6iv—Al6—O4105.24 (14)
O7vii—Cs3—O5viii52.79 (7)O7—Al6—O4104.44 (13)
O10—Cs3—O5viii154.52 (7)O5v—Al6—Cs3xii71.91 (11)
Cu2—Cs3—O5viii85.29 (5)O6iv—Al6—Cs3xii95.58 (10)
O11viii—Cs3—O5viii51.97 (7)O7—Al6—Cs3xii53.03 (10)
O6—Cs3—O12ii126.50 (7)O4—Al6—Cs3xii154.57 (10)
O7vii—Cs3—O12ii93.60 (7)O5v—Al6—Cs256.87 (11)
O10—Cs3—O12ii74.42 (7)O6iv—Al6—Cs287.28 (10)
Cu2—Cs3—O12ii32.34 (5)O7—Al6—Cs2160.21 (11)
O11viii—Cs3—O12ii49.27 (7)O4—Al6—Cs270.21 (9)
O5viii—Cs3—O12ii81.06 (7)Cs3xii—Al6—Cs2126.19 (3)
O6—Cs3—Al328.73 (6)O5v—Al6—Cs2iv165.87 (11)
O7vii—Cs3—Al3118.16 (6)O6iv—Al6—Cs2iv83.42 (10)
O10—Cs3—Al328.74 (5)O7—Al6—Cs2iv56.05 (10)
Cu2—Cs3—Al399.05 (2)O4—Al6—Cs2iv67.12 (9)
O11viii—Cs3—Al3133.66 (5)Cs3xii—Al6—Cs2iv101.69 (3)
O5viii—Cs3—Al3170.64 (5)Cs2—Al6—Cs2iv131.90 (3)
O12ii—Cs3—Al398.13 (5)O5v—Al6—Cs1v62.18 (10)
O6—Cs3—Al6vii123.58 (6)O6iv—Al6—Cs1v49.56 (10)
O7vii—Cs3—Al6vii28.77 (6)O7—Al6—Cs1v116.81 (10)
O10—Cs3—Al6vii162.62 (6)O4—Al6—Cs1v137.21 (9)
Cu2—Cs3—Al6vii111.39 (2)Cs3xii—Al6—Cs1v67.96 (2)
O11viii—Cs3—Al6vii79.88 (5)Cs2—Al6—Cs1v74.18 (2)
O5viii—Cs3—Al6vii28.24 (5)Cs2iv—Al6—Cs1v127.98 (3)
O12ii—Cs3—Al6vii97.79 (5)O5v—Al6—Cs3iv124.46 (11)
Al3—Cs3—Al6vii144.11 (3)O6iv—Al6—Cs3iv40.41 (10)
O6—Cs3—O11111.95 (7)O7—Al6—Cs3iv72.13 (10)
O7vii—Cs3—O11141.18 (7)O4—Al6—Cs3iv119.11 (10)
O10—Cs3—O1171.71 (7)Cs3xii—Al6—Cs3iv69.04 (2)
Cu2—Cs3—O1130.86 (5)Cs2—Al6—Cs3iv127.44 (3)
O11viii—Cs3—O1142.76 (9)Cs2iv—Al6—Cs3iv61.75 (2)
O5viii—Cs3—O1191.26 (6)Cs1v—Al6—Cs3iv67.31 (2)
O12ii—Cs3—O1163.19 (7)Al1—O1—Cu1112.83 (14)
Al3—Cs3—O1196.71 (5)Al1—O1—Cu2117.89 (15)
Al6vii—Cs3—O11119.18 (5)Cu1—O1—Cu294.01 (11)
O6—Cs3—Al5viii176.11 (6)Al1—O1—Cs1136.70 (13)
O7vii—Cs3—Al5viii71.45 (6)Cu1—O1—Cs187.80 (9)
O10—Cs3—Al5viii127.85 (6)Cu2—O1—Cs196.83 (10)
Cu2—Cs3—Al5viii58.54 (2)Al1—O2—Al2118.18 (15)
O11viii—Cs3—Al5viii27.32 (5)Al1—O2—Al4116.86 (15)
O5viii—Cs3—Al5viii26.91 (5)Al2—O2—Al4124.92 (15)
O12ii—Cs3—Al5viii57.36 (5)Al1—O2—Cs2iv99.53 (11)
Al3—Cs3—Al5viii155.16 (3)Al2—O2—Cs2iv89.21 (11)
Al6vii—Cs3—Al5viii53.38 (3)Al4—O2—Cs2iv83.91 (10)
O11—Cs3—Al5viii69.81 (5)Al1—O2—Cs2ix110.92 (11)
O6—Cs3—O7v49.19 (7)Al2—O2—Cs2ix79.33 (9)
O7vii—Cs3—O7v101.70 (6)Al4—O2—Cs2ix79.83 (9)
O10—Cs3—O7v94.81 (7)Cs2iv—O2—Cs2ix149.41 (8)
Cu2—Cs3—O7v133.96 (4)Al2—O3—Al5ix121.89 (15)
O11viii—Cs3—O7v126.49 (7)Al2—O3—Al3iii116.78 (14)
O5viii—Cs3—O7v107.78 (6)Al5ix—O3—Al3iii117.03 (14)
O12ii—Cs3—O7v164.69 (6)Al2—O3—Cs2ix94.09 (11)
Al3—Cs3—O7v75.18 (5)Al5ix—O3—Cs2ix91.21 (10)
Al6vii—Cs3—O7v95.42 (5)Al3iii—O3—Cs2ix105.82 (11)
O11—Cs3—O7v103.42 (6)Al5—O4—Al1116.38 (15)
Al5viii—Cs3—O7v127.32 (5)Al5—O4—Al6125.93 (15)
O1ii—Cu1—O1180.0Al1—O4—Al6117.53 (15)
O1ii—Cu1—O12ii94.97 (11)Al5—O4—Cs2iv89.73 (11)
O1—Cu1—O12ii85.03 (11)Al1—O4—Cs2iv92.24 (10)
O1ii—Cu1—O1285.03 (11)Al6—O4—Cs2iv84.37 (10)
O1—Cu1—O1294.96 (11)Al5—O4—Cs280.85 (9)
O12ii—Cu1—O12180.0Al1—O4—Cs2114.66 (12)
O1ii—Cu1—Cu2ii43.06 (8)Al6—O4—Cs280.94 (10)
O1—Cu1—Cu2ii136.94 (8)Cs2iv—O4—Cs2152.97 (8)
O12ii—Cu1—Cu2ii138.00 (8)Al5—O5—Al6iv149.04 (19)
O12—Cu1—Cu2ii42.00 (8)Al5—O5—Cs2iv104.80 (13)
O1ii—Cu1—Cu2136.94 (8)Al6iv—O5—Cs2iv95.61 (12)
O1—Cu1—Cu243.06 (8)Al5—O5—Cs1111.97 (13)
O12ii—Cu1—Cu242.00 (8)Al6iv—O5—Cs191.27 (11)
O12—Cu1—Cu2138.00 (8)Cs2iv—O5—Cs188.53 (7)
Cu2ii—Cu1—Cu2180.0Al5—O5—Cs3viii86.74 (12)
O1ii—Cu1—Cs1121.35 (8)Al6iv—O5—Cs3viii79.85 (11)
O1—Cu1—Cs158.65 (8)Cs2iv—O5—Cs3viii162.32 (10)
O12ii—Cu1—Cs194.57 (10)Cs1—O5—Cs3viii74.59 (6)
O12—Cu1—Cs185.43 (10)Al6v—O6—Al3135.61 (17)
Cu2ii—Cu1—Cs1108.183 (11)Al6v—O6—Cs3116.42 (13)
Cu2—Cu1—Cs171.817 (11)Al3—O6—Cs399.47 (12)
O1ii—Cu1—Cs1ii58.65 (8)Al6v—O6—Cs1xi104.77 (12)
O1—Cu1—Cs1ii121.35 (8)Al3—O6—Cs1xi97.16 (12)
O12ii—Cu1—Cs1ii85.43 (10)Cs3—O6—Cs1xi94.37 (8)
O12—Cu1—Cs1ii94.57 (10)Al4—O7—Al6129.20 (18)
Cu2ii—Cu1—Cs1ii71.817 (11)Al4—O7—Cs3xii107.96 (13)
Cu2—Cu1—Cs1ii108.183 (11)Al6—O7—Cs3xii98.20 (12)
Cs1—Cu1—Cs1ii180.0Al4—O7—Cs2iv89.12 (11)
O12ii—Cu2—O11174.60 (15)Al6—O7—Cs2iv96.69 (12)
O12ii—Cu2—O11viii95.21 (12)Cs3xii—O7—Cs2iv141.46 (10)
O11—Cu2—O11viii84.32 (12)Al4—O7—Cs3iv144.97 (14)
O12ii—Cu2—O185.74 (12)Al6—O7—Cs3iv81.82 (10)
O11—Cu2—O194.67 (11)Cs3xii—O7—Cs3iv78.30 (6)
O11viii—Cu2—O1178.83 (12)Cs2iv—O7—Cs3iv68.94 (6)
O12ii—Cu2—Cu142.84 (8)Al2—O8—Al4iii148.85 (19)
O11—Cu2—Cu1137.48 (8)Al2—O8—Cs2iv99.35 (12)
O11viii—Cu2—Cu1138.04 (8)Al4iii—O8—Cs2iv102.11 (13)
O1—Cu2—Cu142.92 (8)Al2—O8—Cs1105.47 (12)
O12ii—Cu2—Cu2viii136.98 (9)Al4iii—O8—Cs194.52 (12)
O11—Cu2—Cu2viii42.30 (8)Cs2iv—O8—Cs195.89 (8)
O11viii—Cu2—Cu2viii42.02 (8)Al4x—O9—Al3131.41 (17)
O1—Cu2—Cu2viii136.96 (8)Al4x—O9—Cs1xi95.87 (12)
Cu1—Cu2—Cu2viii177.12 (3)Al3—O9—Cs1xi95.65 (12)
O12ii—Cu2—Cs383.98 (11)Al4x—O9—Cs1ii117.95 (12)
O11—Cu2—Cs390.74 (10)Al3—O9—Cs1ii110.11 (12)
O11viii—Cu2—Cs373.32 (10)Cs1xi—O9—Cs1ii84.02 (7)
O1—Cu2—Cs3106.14 (8)Al4x—O9—Cs2ix76.40 (10)
Cu1—Cu2—Cs397.919 (15)Al3—O9—Cs2ix105.97 (12)
Cu2viii—Cu2—Cs379.31 (2)Cs1xi—O9—Cs2ix156.71 (9)
O12ii—Cu2—Cs187.41 (10)Cs1ii—O9—Cs2ix80.56 (6)
O11—Cu2—Cs197.11 (10)Al1—O10—Al3153.5 (2)
O11viii—Cu2—Cs1128.39 (10)Al1—O10—Cs3112.79 (13)
O1—Cu2—Cs152.29 (8)Al3—O10—Cs389.63 (12)
Cu1—Cu2—Cs162.336 (10)Al5—O11—Cu2123.53 (16)
Cu2viii—Cu2—Cs1120.21 (2)Al5—O11—Cu2viii139.94 (16)
Cs3—Cu2—Cs1157.431 (17)Cu2—O11—Cu2viii95.68 (12)
O12ii—Cu2—Cs3viii128.79 (11)Al5—O11—Cs3viii95.49 (13)
O11—Cu2—Cs3viii56.16 (10)Cu2—O11—Cs3viii94.14 (12)
O11viii—Cu2—Cs3viii71.83 (10)Cu2viii—O11—Cs3viii71.61 (9)
O1—Cu2—Cs3viii108.09 (8)Al5—O11—Cs279.40 (11)
Cu1—Cu2—Cs3viii128.605 (17)Cu2—O11—Cs2122.03 (13)
Cu2viii—Cu2—Cs3viii54.157 (18)Cu2viii—O11—Cs286.86 (11)
Cs3—Cu2—Cs3viii133.471 (15)Cs3viii—O11—Cs2139.88 (9)
Cs1—Cu2—Cs3viii67.036 (13)Al5—O11—Cs3126.57 (14)
O12ii—Cu2—Cs2viii68.77 (10)Cu2—O11—Cs358.40 (8)
O11—Cu2—Cs2viii115.60 (10)Cu2viii—O11—Cs378.83 (10)
O11viii—Cu2—Cs2viii64.53 (10)Cs3viii—O11—Cs3137.24 (9)
O1—Cu2—Cs2viii116.50 (8)Cs2—O11—Cs365.57 (6)
Cu1—Cu2—Cs2viii92.303 (15)Al2—O12—Cu2ii136.31 (17)
Cu2viii—Cu2—Cs2viii89.99 (2)Al2—O12—Cu1128.46 (16)
Cs3—Cu2—Cs2viii126.176 (15)Cu2ii—O12—Cu195.16 (12)
Cs1—Cu2—Cs2viii68.792 (12)Al2—O12—Cs3ii95.33 (13)
Cs3viii—Cu2—Cs2viii60.855 (12)Cu2ii—O12—Cs3ii63.68 (9)
O10—Al1—O1113.45 (15)Cu1—O12—Cs3ii108.86 (12)
O10—Al1—O4110.52 (15)Al2—O12—Cs2ix77.70 (11)
O1—Al1—O4105.19 (13)Cu2ii—O12—Cs2ix83.24 (11)
O10—Al1—O2112.92 (14)Cu1—O12—Cs2ix119.18 (14)
O1—Al1—O2107.43 (13)Cs3ii—O12—Cs2ix123.44 (8)
Symmetry codes: (i) x, y+1, z; (ii) x, y+1, z; (iii) x, y+1/2, z+1/2; (iv) x+1, y+1/2, z+1/2; (v) x+1, y1/2, z+1/2; (vi) x+1, y, z; (vii) x, y+1/2, z1/2; (viii) x+1, y+1, z; (ix) x1, y, z; (x) x, y1/2, z+1/2; (xi) x, y1, z; (xii) x, y+1/2, z+1/2; (xiii) x, y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formulaCs2CuAl4O8
Mr565.29
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)8.4551 (7), 10.012 (1), 17.073 (2)
β (°) 101.643 (9)
V3)1415.5 (3)
Z6
Radiation typeMo Kα
µ (mm1)10.31
Crystal size (mm)0.42 × 0.06 × 0.06
Data collection
DiffractometerXcalibur, Sapphire3
diffractometer
Absorption correctionAnalytical
CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Tmin, Tmax0.136, 0.557
No. of measured, independent and
observed [I > 2σ(I)] reflections
29656, 4117, 3868
Rint0.039
(sin θ/λ)max1)0.703
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.027, 0.058, 1.23
No. of reflections4117
No. of parameters206
Δρmax, Δρmin (e Å3)1.82, 1.27

Computer programs: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012, 18:06:46), SIR92 program (Altomare et al., 1994), SHELXL2014/7 (Sheldrick, 2014), DIAMOND (Brandenburg, 1999).

Selected bond lengths (Å) top
Cs1—O12.966 (3)Cu1—Cs1ii3.4710 (4)
Cs1—O6i3.043 (3)Cu2—O12ii1.889 (3)
Cs1—O9i3.089 (3)Cu2—O111.906 (3)
Cs1—O83.124 (3)Cu2—O11vi1.917 (3)
Cs1—O9ii3.155 (3)Cu2—O11.925 (3)
Cs1—O53.420 (3)Al1—O101.704 (3)
Cs2—O8iii3.040 (3)Al1—O11.746 (3)
Cs2—O5iii3.131 (3)Al1—O41.811 (3)
Cs2—O7iii3.166 (3)Al1—O21.814 (3)
Cs2—O3iv3.200 (3)Al2—O81.733 (3)
Cs2—O2iii3.291 (3)Al2—O121.741 (3)
Cs2—O4iii3.510 (3)Al2—O31.805 (3)
Cs2—O43.546 (3)Al2—O21.815 (3)
Cs2—O9iv3.581 (3)Al3—O101.722 (3)
Cs2—O113.614 (3)Al3—O91.739 (3)
Cs2—O2iv3.674 (3)Al3—O61.745 (3)
Cs3—O62.853 (3)Al3—O3vii1.833 (3)
Cs3—O7v2.902 (3)Al4—O9viii1.730 (3)
Cs3—O103.150 (3)Al4—O8vii1.737 (3)
Cs3—Cu23.1655 (7)Al4—O71.746 (3)
Cs3—O11vi3.195 (3)Al4—O21.831 (3)
Cs3—O5vi3.472 (3)Al5—O51.716 (3)
Cs3—O12ii3.512 (3)Al5—O111.745 (3)
Cs3—O113.716 (3)Al5—O41.799 (3)
Cs3—O7iii3.789 (3)Al5—O3iv1.816 (3)
Cu1—O1ii1.920 (3)Al6—O5iii1.728 (3)
Cu1—O11.920 (3)Al6—O6ix1.732 (3)
Cu1—O12ii1.920 (3)Al6—O71.748 (3)
Cu1—O121.920 (3)Al6—O41.818 (3)
Symmetry codes: (i) x, y+1, z; (ii) x, y+1, z; (iii) x+1, y1/2, z+1/2; (iv) x+1, y, z; (v) x, y+1/2, z1/2; (vi) x+1, y+1, z; (vii) x, y1/2, z+1/2; (viii) x, y+1/2, z+1/2; (ix) x+1, y+1/2, z+1/2.
 

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