Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615014699/ra5007sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520615014699/ra5007Isup2.hkl |
CCDC reference: 1417100
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).
Cs2CuAl4O8 | F(000) = 1530 |
Mr = 565.29 | Dx = 3.979 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 8.4551 (7) Å | Cell parameters from 12641 reflections |
b = 10.012 (1) Å | θ = 3.0–34.8?° |
c = 17.073 (2) Å | µ = 10.31 mm−1 |
β = 101.643 (9)° | T = 293 K |
V = 1415.5 (3) Å3 | Needle, grey-violet |
Z = 6 | 0.42 × 0.06 × 0.06 mm |
Xcalibur, Sapphire3 diffractometer | 3868 reflections with I > 2σ(I) |
Detector resolution: 16.0630 pixels mm-1 | Rint = 0.039 |
ω scans | θmax = 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 = −11→11 |
Tmin = 0.136, Tmax = 0.557 | k = −14→14 |
29656 measured reflections | l = −24→24 |
4117 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.027 | w = 1/[σ2(Fo2) + (0.010P)2 + 8.P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.058 | (Δ/σ)max = 0.001 |
S = 1.23 | Δρmax = 1.82 e Å−3 |
4117 reflections | Δρmin = −1.27 e Å−3 |
206 parameters | Extinction correction: SHELXL2014/7 (Sheldrick 2014, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.00073 (5) |
Cs2CuAl4O8 | V = 1415.5 (3) Å3 |
Mr = 565.29 | Z = 6 |
Monoclinic, P21/c | Mo Kα radiation |
a = 8.4551 (7) Å | µ = 10.31 mm−1 |
b = 10.012 (1) Å | T = 293 K |
c = 17.073 (2) Å | 0.42 × 0.06 × 0.06 mm |
β = 101.643 (9)° |
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 = 0.557 | Rint = 0.039 |
29656 measured reflections |
R[F2 > 2σ(F2)] = 0.027 | 206 parameters |
wR(F2) = 0.058 | 0 restraints |
S = 1.23 | Δρmax = 1.82 e Å−3 |
4117 reflections | Δρmin = −1.27 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Cs1 | 0.13526 (3) | 0.82663 (3) | 0.03191 (2) | 0.01861 (7) | |
Cs2 | 0.73507 (4) | 0.26728 (3) | 0.19686 (2) | 0.02079 (7) | |
Cs3 | 0.39253 (4) | 0.19230 (3) | 0.00601 (2) | 0.02702 (8) | |
Cu1 | 0.0000 | 0.5000 | 0.0000 | 0.00766 (12) | |
Cu2 | 0.33215 (5) | 0.50449 (5) | −0.00088 (3) | 0.00844 (10) | |
Al1 | 0.22285 (13) | 0.44457 (11) | 0.16116 (7) | 0.0057 (2) | |
Al2 | −0.08763 (13) | 0.60687 (11) | 0.16896 (7) | 0.0058 (2) | |
Al3 | 0.20768 (13) | 0.11231 (11) | 0.17121 (7) | 0.0061 (2) | |
Al4 | 0.10221 (13) | 0.43993 (11) | 0.32131 (7) | 0.0065 (2) | |
Al5 | 0.53831 (13) | 0.60020 (11) | 0.16929 (7) | 0.0056 (2) | |
Al6 | 0.47507 (13) | 0.43095 (11) | 0.32054 (7) | 0.0062 (2) | |
O1 | 0.1962 (3) | 0.5413 (3) | 0.07437 (15) | 0.0079 (5) | |
O2 | 0.0764 (3) | 0.5007 (3) | 0.21834 (16) | 0.0080 (5) | |
O3 | −0.2523 (3) | 0.5845 (3) | 0.22044 (15) | 0.0068 (5) | |
O4 | 0.4202 (3) | 0.4900 (3) | 0.21793 (16) | 0.0086 (5) | |
O5 | 0.4767 (3) | 0.7630 (3) | 0.17235 (18) | 0.0140 (6) | |
O6 | 0.3574 (3) | 0.0241 (3) | 0.13626 (16) | 0.0099 (5) | |
O7 | 0.3064 (3) | 0.4669 (3) | 0.36160 (17) | 0.0114 (5) | |
O8 | −0.0400 (3) | 0.7754 (3) | 0.17359 (18) | 0.0124 (5) | |
O9 | 0.0177 (3) | 0.0446 (3) | 0.13484 (16) | 0.0102 (5) | |
O10 | 0.2130 (4) | 0.2771 (3) | 0.14297 (18) | 0.0130 (6) | |
O11 | 0.5291 (3) | 0.5335 (3) | 0.07406 (17) | 0.0145 (6) | |
O12 | −0.1392 (3) | 0.5415 (3) | 0.07266 (17) | 0.0165 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1 | 0.02520 (14) | 0.01311 (12) | 0.01824 (13) | 0.00078 (10) | 0.00608 (10) | −0.00078 (10) |
Cs2 | 0.02375 (14) | 0.01236 (13) | 0.02408 (15) | 0.00228 (10) | −0.00034 (11) | −0.00021 (10) |
Cs3 | 0.0501 (2) | 0.01759 (14) | 0.01654 (14) | −0.00660 (13) | 0.01433 (13) | −0.00057 (11) |
Cu1 | 0.0055 (3) | 0.0114 (3) | 0.0061 (3) | −0.0006 (2) | 0.0011 (2) | −0.0020 (2) |
Cu2 | 0.0059 (2) | 0.0127 (2) | 0.0068 (2) | −0.00047 (16) | 0.00146 (16) | −0.00192 (17) |
Al1 | 0.0060 (5) | 0.0055 (5) | 0.0059 (5) | −0.0002 (4) | 0.0018 (4) | −0.0001 (4) |
Al2 | 0.0051 (5) | 0.0069 (5) | 0.0055 (5) | 0.0006 (4) | 0.0014 (4) | −0.0002 (4) |
Al3 | 0.0054 (5) | 0.0064 (5) | 0.0066 (5) | −0.0002 (4) | 0.0015 (4) | 0.0006 (4) |
Al4 | 0.0061 (5) | 0.0065 (5) | 0.0075 (5) | 0.0006 (4) | 0.0026 (4) | 0.0011 (4) |
Al5 | 0.0054 (5) | 0.0061 (5) | 0.0056 (5) | 0.0000 (4) | 0.0017 (4) | −0.0008 (4) |
Al6 | 0.0048 (5) | 0.0064 (5) | 0.0071 (5) | −0.0007 (4) | 0.0005 (4) | 0.0008 (4) |
O1 | 0.0072 (11) | 0.0119 (13) | 0.0044 (11) | −0.0006 (10) | 0.0007 (9) | 0.0004 (10) |
O2 | 0.0076 (12) | 0.0102 (12) | 0.0070 (12) | 0.0017 (10) | 0.0031 (9) | 0.0011 (10) |
O3 | 0.0044 (11) | 0.0107 (13) | 0.0053 (11) | 0.0002 (9) | 0.0008 (9) | 0.0006 (10) |
O4 | 0.0064 (11) | 0.0115 (13) | 0.0072 (12) | −0.0010 (10) | −0.0005 (9) | 0.0023 (10) |
O5 | 0.0137 (13) | 0.0073 (13) | 0.0195 (15) | 0.0001 (10) | 0.0000 (11) | −0.0009 (11) |
O6 | 0.0105 (12) | 0.0110 (13) | 0.0083 (12) | 0.0039 (10) | 0.0019 (10) | 0.0016 (10) |
O7 | 0.0070 (12) | 0.0158 (14) | 0.0117 (13) | 0.0008 (10) | 0.0025 (10) | 0.0030 (11) |
O8 | 0.0167 (14) | 0.0064 (12) | 0.0164 (14) | 0.0010 (10) | 0.0090 (11) | 0.0007 (10) |
O9 | 0.0088 (12) | 0.0134 (13) | 0.0082 (12) | −0.0035 (10) | 0.0012 (10) | 0.0009 (10) |
O10 | 0.0179 (14) | 0.0069 (13) | 0.0145 (13) | −0.0001 (11) | 0.0040 (11) | 0.0014 (11) |
O11 | 0.0068 (12) | 0.0294 (17) | 0.0078 (12) | −0.0032 (11) | 0.0029 (10) | −0.0076 (12) |
O12 | 0.0068 (12) | 0.0350 (18) | 0.0080 (13) | −0.0027 (12) | 0.0017 (10) | −0.0094 (13) |
Cs1—O1 | 2.966 (3) | Al2—Cs2iv | 3.7359 (12) |
Cs1—O6i | 3.043 (3) | Al2—Cs2ix | 3.7845 (12) |
Cs1—O9i | 3.089 (3) | Al2—Cs3ii | 4.0625 (12) |
Cs1—O8 | 3.124 (3) | Al3—O10 | 1.722 (3) |
Cs1—O9ii | 3.155 (3) | Al3—O9 | 1.739 (3) |
Cs1—O5 | 3.420 (3) | Al3—O6 | 1.745 (3) |
Cs1—Cu1 | 3.4709 (4) | Al3—O3x | 1.833 (3) |
Cs1—Al3i | 3.6912 (12) | Al3—Cs1xi | 3.6912 (12) |
Cs1—Al4iii | 3.6917 (12) | Al3—Cs1ii | 4.0925 (12) |
Cs1—Cu2 | 3.7233 (6) | Al3—Cs2v | 4.0989 (12) |
Cs1—Al6iv | 3.8655 (12) | Al3—Cs2ix | 4.3900 (12) |
Cs1—Al2 | 3.9556 (12) | Al4—O9iii | 1.730 (3) |
Cs2—O8v | 3.040 (3) | Al4—O8x | 1.737 (3) |
Cs2—O5v | 3.131 (3) | Al4—O7 | 1.746 (3) |
Cs2—O7v | 3.166 (3) | Al4—O2 | 1.831 (3) |
Cs2—O3vi | 3.200 (3) | Al4—Cs2iv | 3.5920 (12) |
Cs2—O2v | 3.291 (3) | Al4—Cs1x | 3.6918 (12) |
Cs2—O4v | 3.510 (3) | Al4—Cs2ix | 3.8048 (12) |
Cs2—O4 | 3.546 (3) | Al4—Cs3xii | 3.8207 (12) |
Cs2—O9vi | 3.581 (3) | Al4—Cs1xiii | 4.2500 (12) |
Cs2—Al4v | 3.5920 (12) | Al5—O5 | 1.716 (3) |
Cs2—O11 | 3.614 (3) | Al5—O11 | 1.745 (3) |
Cs2—O2vi | 3.674 (3) | Al5—O4 | 1.799 (3) |
Cs2—Al5 | 3.7126 (12) | Al5—O3vi | 1.816 (3) |
Cs3—O6 | 2.853 (3) | Al5—Cs3viii | 3.7845 (12) |
Cs3—O7vii | 2.902 (3) | Al5—Cs2iv | 3.9364 (12) |
Cs3—O10 | 3.150 (3) | Al6—O5v | 1.728 (3) |
Cs3—Cu2 | 3.1655 (7) | Al6—O6iv | 1.732 (3) |
Cs3—O11viii | 3.195 (3) | Al6—O7 | 1.748 (3) |
Cs3—O5viii | 3.472 (3) | Al6—O4 | 1.818 (3) |
Cs3—O12ii | 3.512 (3) | Al6—Cs3xii | 3.5956 (12) |
Cs3—Al3 | 3.5804 (12) | Al6—Cs2iv | 3.7909 (12) |
Cs3—Al6vii | 3.5956 (12) | Al6—Cs1v | 3.8655 (12) |
Cs3—O11 | 3.716 (3) | Al6—Cs3iv | 3.9410 (12) |
Cs3—Al5viii | 3.7845 (12) | O2—Cs2iv | 3.291 (3) |
Cs3—O7v | 3.789 (3) | O2—Cs2ix | 3.674 (3) |
Cu1—O1ii | 1.920 (3) | O3—Al5ix | 1.816 (3) |
Cu1—O1 | 1.920 (3) | O3—Al3iii | 1.833 (3) |
Cu1—O12ii | 1.920 (3) | O3—Cs2ix | 3.200 (3) |
Cu1—O12 | 1.920 (3) | O4—Cs2iv | 3.510 (3) |
Cu1—Cu2ii | 2.8117 (5) | O5—Al6iv | 1.728 (3) |
Cu1—Cu2 | 2.8118 (5) | O5—Cs2iv | 3.131 (3) |
Cu1—Cs1ii | 3.4710 (4) | O5—Cs3viii | 3.472 (3) |
Cu2—O12ii | 1.889 (3) | O6—Al6v | 1.732 (3) |
Cu2—O11 | 1.906 (3) | O6—Cs1xi | 3.043 (3) |
Cu2—O11viii | 1.917 (3) | O7—Cs3xii | 2.902 (3) |
Cu2—O1 | 1.925 (3) | O7—Cs2iv | 3.166 (3) |
Cu2—Cu2viii | 2.8340 (9) | O7—Cs3iv | 3.789 (3) |
Cu2—Cs3viii | 3.8373 (6) | O8—Al4iii | 1.737 (3) |
Cu2—Cs2viii | 3.9966 (7) | O8—Cs2iv | 3.040 (3) |
Al1—O10 | 1.704 (3) | O9—Al4x | 1.730 (3) |
Al1—O1 | 1.746 (3) | O9—Cs1xi | 3.089 (3) |
Al1—O4 | 1.811 (3) | O9—Cs1ii | 3.155 (3) |
Al1—O2 | 1.814 (3) | O9—Cs2ix | 3.581 (3) |
Al1—Cs2iv | 4.0116 (12) | O11—Cu2viii | 1.917 (3) |
Al2—O8 | 1.733 (3) | O11—Cs3viii | 3.195 (3) |
Al2—O12 | 1.741 (3) | O12—Cu2ii | 1.889 (3) |
Al2—O3 | 1.805 (3) | O12—Cs3ii | 3.512 (3) |
Al2—O2 | 1.815 (3) | O12—Cs2ix | 3.752 (3) |
O1—Cs1—O6i | 115.23 (7) | O4—Al1—O2 | 106.83 (13) |
O1—Cs1—O9i | 126.95 (7) | O10—Al1—Cs2iv | 153.85 (11) |
O6i—Cs1—O9i | 55.91 (7) | O1—Al1—Cs2iv | 92.66 (10) |
O1—Cs1—O8 | 74.85 (7) | O4—Al1—Cs2iv | 60.95 (9) |
O6i—Cs1—O8 | 89.22 (7) | O2—Al1—Cs2iv | 53.99 (9) |
O9i—Cs1—O8 | 54.42 (7) | O10—Al1—Cs3 | 44.80 (10) |
O1—Cs1—O9ii | 129.30 (7) | O1—Al1—Cs3 | 78.27 (10) |
O6i—Cs1—O9ii | 110.80 (7) | O4—Al1—Cs3 | 95.47 (10) |
O9i—Cs1—O9ii | 95.98 (7) | O2—Al1—Cs3 | 154.12 (10) |
O8—Cs1—O9ii | 126.43 (7) | Cs2iv—Al1—Cs3 | 151.88 (3) |
O1—Cs1—O5 | 64.47 (7) | O8—Al2—O12 | 114.88 (16) |
O6i—Cs1—O5 | 51.42 (7) | O8—Al2—O3 | 107.09 (14) |
O9i—Cs1—O5 | 93.19 (7) | O12—Al2—O3 | 110.02 (14) |
O8—Cs1—O5 | 83.78 (8) | O8—Al2—O2 | 113.60 (14) |
O9ii—Cs1—O5 | 147.47 (7) | O12—Al2—O2 | 103.93 (15) |
O1—Cs1—Cu1 | 33.55 (5) | O3—Al2—O2 | 107.08 (13) |
O6i—Cs1—Cu1 | 148.09 (5) | O8—Al2—Cs2iv | 53.42 (10) |
O9i—Cs1—Cu1 | 128.40 (5) | O12—Al2—Cs2iv | 139.23 (11) |
O8—Cs1—Cu1 | 76.94 (5) | O3—Al2—Cs2iv | 110.70 (9) |
O9ii—Cs1—Cu1 | 100.45 (5) | O2—Al2—Cs2iv | 61.73 (9) |
O5—Cs1—Cu1 | 98.01 (5) | O8—Al2—Cs2ix | 164.45 (11) |
O1—Cs1—Al3i | 126.20 (5) | O12—Al2—Cs2ix | 75.59 (12) |
O6i—Cs1—Al3i | 27.97 (5) | O3—Al2—Cs2ix | 57.51 (9) |
O9i—Cs1—Al3i | 27.95 (5) | O2—Al2—Cs2ix | 72.56 (9) |
O8—Cs1—Al3i | 70.80 (6) | Cs2iv—Al2—Cs2ix | 126.61 (3) |
O9ii—Cs1—Al3i | 104.43 (6) | O8—Al2—Cs1 | 49.55 (10) |
O5—Cs1—Al3i | 71.68 (5) | O12—Al2—Cs1 | 73.08 (11) |
Cu1—Cs1—Al3i | 146.905 (19) | O3—Al2—Cs1 | 149.75 (10) |
O1—Cs1—Al4iii | 102.79 (5) | O2—Al2—Cs1 | 100.95 (9) |
O6i—Cs1—Al4iii | 76.05 (5) | Cs2iv—Al2—Cs1 | 72.97 (2) |
O9i—Cs1—Al4iii | 27.78 (5) | Cs2ix—Al2—Cs1 | 145.31 (3) |
O8—Cs1—Al4iii | 27.97 (6) | O8—Al2—Cs3ii | 70.05 (11) |
O9ii—Cs1—Al4iii | 107.87 (5) | O12—Al2—Cs3ii | 59.40 (11) |
O5—Cs1—Al4iii | 94.53 (6) | O3—Al2—Cs3ii | 88.97 (9) |
Cu1—Cs1—Al4iii | 100.891 (19) | O2—Al2—Cs3ii | 160.69 (10) |
Al3i—Cs1—Al4iii | 50.71 (2) | Cs2iv—Al2—Cs3ii | 123.20 (3) |
O1—Cs1—Cu2 | 30.88 (5) | Cs2ix—Al2—Cs3ii | 109.18 (3) |
O6i—Cs1—Cu2 | 114.14 (5) | Cs1—Al2—Cs3ii | 66.242 (19) |
O9i—Cs1—Cu2 | 154.47 (5) | O10—Al3—O9 | 110.38 (15) |
O8—Cs1—Cu2 | 105.70 (5) | O10—Al3—O6 | 109.12 (15) |
O9ii—Cs1—Cu2 | 109.43 (5) | O9—Al3—O6 | 111.22 (15) |
O5—Cs1—Cu2 | 66.70 (5) | O10—Al3—O3x | 114.62 (14) |
Cu1—Cs1—Cu2 | 45.847 (9) | O9—Al3—O3x | 106.77 (13) |
Al3i—Cs1—Cu2 | 138.34 (2) | O6—Al3—O3x | 104.61 (13) |
Al4iii—Cs1—Cu2 | 133.56 (2) | O10—Al3—Cs3 | 61.62 (10) |
O1—Cs1—Al6iv | 91.02 (5) | O9—Al3—Cs3 | 108.94 (10) |
O6i—Cs1—Al6iv | 25.67 (5) | O6—Al3—Cs3 | 51.80 (9) |
O9i—Cs1—Al6iv | 76.60 (5) | O3x—Al3—Cs3 | 142.67 (9) |
O8—Cs1—Al6iv | 90.85 (6) | O10—Al3—Cs1xi | 124.91 (11) |
O9ii—Cs1—Al6iv | 128.16 (5) | O9—Al3—Cs1xi | 56.39 (10) |
O5—Cs1—Al6iv | 26.55 (5) | O6—Al3—Cs1xi | 54.87 (10) |
Cu1—Cs1—Al6iv | 124.566 (19) | O3x—Al3—Cs1xi | 120.40 (10) |
Al3i—Cs1—Al6iv | 50.36 (2) | Cs3—Al3—Cs1xi | 73.01 (2) |
Al4iii—Cs1—Al6iv | 89.05 (3) | O10—Al3—Cs1ii | 70.96 (11) |
Cu2—Cs1—Al6iv | 89.08 (2) | O9—Al3—Cs1ii | 46.38 (9) |
O1—Cs1—Al2 | 53.11 (5) | O6—Al3—Cs1ii | 102.98 (10) |
O6i—Cs1—Al2 | 109.05 (5) | O3x—Al3—Cs1ii | 147.59 (9) |
O9i—Cs1—Al2 | 79.05 (5) | Cs3—Al3—Cs1ii | 69.29 (2) |
O8—Cs1—Al2 | 24.97 (5) | Cs1xi—Al3—Cs1ii | 64.71 (2) |
O9ii—Cs1—Al2 | 127.13 (5) | O10—Al3—Cs2v | 162.65 (11) |
O5—Cs1—Al2 | 85.25 (5) | O9—Al3—Cs2v | 82.29 (10) |
Cu1—Cs1—Al2 | 52.234 (17) | O6—Al3—Cs2v | 75.39 (10) |
Al3i—Cs1—Al2 | 94.98 (3) | O3x—Al3—Cs2v | 48.70 (9) |
Al4iii—Cs1—Al2 | 51.69 (3) | Cs3—Al3—Cs2v | 126.83 (3) |
Cu2—Cs1—Al2 | 83.57 (2) | Cs1xi—Al3—Cs2v | 71.75 (2) |
Al6iv—Cs1—Al2 | 102.12 (3) | Cs1ii—Al3—Cs2v | 125.20 (3) |
O8v—Cs2—O5v | 90.26 (7) | O10—Al3—Cs2ix | 76.42 (10) |
O8v—Cs2—O7v | 106.17 (7) | O9—Al3—Cs2ix | 51.65 (10) |
O5v—Cs2—O7v | 99.73 (7) | O6—Al3—Cs2ix | 161.97 (10) |
O8v—Cs2—O3vi | 83.12 (7) | O3x—Al3—Cs2ix | 87.67 (9) |
O5v—Cs2—O3vi | 86.16 (7) | Cs3—Al3—Cs2ix | 123.39 (3) |
O7v—Cs2—O3vi | 168.85 (7) | Cs1xi—Al3—Cs2ix | 107.59 (3) |
O8v—Cs2—O2v | 55.76 (7) | Cs1ii—Al3—Cs2ix | 61.851 (18) |
O5v—Cs2—O2v | 88.35 (7) | Cs2v—Al3—Cs2ix | 104.59 (2) |
O7v—Cs2—O2v | 51.77 (7) | O9iii—Al4—O8x | 110.05 (14) |
O3vi—Cs2—O2v | 138.48 (7) | O9iii—Al4—O7 | 110.81 (15) |
O8v—Cs2—O4v | 93.03 (7) | O8x—Al4—O7 | 114.35 (15) |
O5v—Cs2—O4v | 51.55 (7) | O9iii—Al4—O2 | 104.34 (14) |
O7v—Cs2—O4v | 49.63 (7) | O8x—Al4—O2 | 112.62 (14) |
O3vi—Cs2—O4v | 137.60 (6) | O7—Al4—O2 | 104.10 (13) |
O2v—Cs2—O4v | 50.55 (6) | O9iii—Al4—Cs2iv | 75.69 (10) |
O8v—Cs2—O4 | 116.94 (7) | O8x—Al4—Cs2iv | 174.21 (11) |
O5v—Cs2—O4 | 52.22 (7) | O7—Al4—Cs2iv | 61.80 (10) |
O7v—Cs2—O4 | 126.28 (7) | O2—Al4—Cs2iv | 65.63 (9) |
O3vi—Cs2—O4 | 50.93 (6) | O9iii—Al4—Cs1x | 56.35 (10) |
O2v—Cs2—O4 | 140.56 (6) | O8x—Al4—Cs1x | 57.51 (10) |
O4v—Cs2—O4 | 95.97 (2) | O7—Al4—Cs1x | 114.22 (10) |
O8v—Cs2—O9vi | 73.34 (7) | O2—Al4—Cs1x | 141.08 (9) |
O5v—Cs2—O9vi | 135.57 (7) | Cs2iv—Al4—Cs1x | 127.53 (3) |
O7v—Cs2—O9vi | 49.72 (6) | O9iii—Al4—Cs2ix | 91.92 (10) |
O3vi—Cs2—O9vi | 130.37 (6) | O8x—Al4—Cs2ix | 51.38 (10) |
O2v—Cs2—O9vi | 48.11 (6) | O7—Al4—Cs2ix | 157.04 (11) |
O4v—Cs2—O9vi | 87.59 (6) | O2—Al4—Cs2ix | 71.89 (9) |
O4—Cs2—O9vi | 168.79 (6) | Cs2iv—Al4—Cs2ix | 130.53 (3) |
O8v—Cs2—Al4v | 78.69 (6) | Cs1x—Al4—Cs2ix | 75.24 (2) |
O5v—Cs2—Al4v | 109.47 (6) | O9iii—Al4—Cs3xii | 100.82 (10) |
O7v—Cs2—Al4v | 29.08 (5) | O8x—Al4—Cs3xii | 77.33 (11) |
O3vi—Cs2—Al4v | 155.88 (5) | O7—Al4—Cs3xii | 46.27 (10) |
O2v—Cs2—Al4v | 30.46 (5) | O2—Al4—Cs3xii | 147.10 (9) |
O4v—Cs2—Al4v | 59.74 (5) | Cs2iv—Al4—Cs3xii | 101.18 (3) |
O4—Cs2—Al4v | 153.00 (5) | Cs1x—Al4—Cs3xii | 71.34 (2) |
O9vi—Cs2—Al4v | 27.91 (5) | Cs2ix—Al4—Cs3xii | 128.27 (3) |
O8v—Cs2—O11 | 129.86 (7) | O9iii—Al4—Cs1xiii | 40.97 (9) |
O5v—Cs2—O11 | 98.38 (7) | O8x—Al4—Cs1xiii | 116.62 (11) |
O7v—Cs2—O11 | 120.53 (7) | O7—Al4—Cs1xiii | 71.99 (10) |
O3vi—Cs2—O11 | 48.77 (6) | O2—Al4—Cs1xiii | 127.17 (10) |
O2v—Cs2—O11 | 170.89 (6) | Cs2iv—Al4—Cs1xiii | 67.07 (2) |
O4v—Cs2—O11 | 130.32 (6) | Cs1x—Al4—Cs1xiii | 63.039 (19) |
O4—Cs2—O11 | 46.47 (6) | Cs2ix—Al4—Cs1xiii | 128.99 (3) |
O9vi—Cs2—O11 | 124.05 (6) | Cs3xii—Al4—Cs1xiii | 64.58 (2) |
Al4v—Cs2—O11 | 140.44 (5) | O5—Al5—O11 | 115.81 (16) |
O8v—Cs2—O2vi | 51.44 (7) | O5—Al5—O4 | 111.61 (15) |
O5v—Cs2—O2vi | 119.21 (7) | O11—Al5—O4 | 105.71 (14) |
O7v—Cs2—O2vi | 132.11 (6) | O5—Al5—O3vi | 109.90 (14) |
O3vi—Cs2—O2vi | 49.51 (6) | O11—Al5—O3vi | 105.71 (13) |
O2v—Cs2—O2vi | 99.85 (2) | O4—Al5—O3vi | 107.62 (13) |
O4v—Cs2—O2vi | 144.47 (6) | O5—Al5—Cs2 | 168.65 (11) |
O4—Cs2—O2vi | 100.40 (6) | O11—Al5—Cs2 | 73.09 (11) |
O9vi—Cs2—O2vi | 82.41 (6) | O4—Al5—Cs2 | 70.56 (9) |
Al4v—Cs2—O2vi | 106.39 (5) | O3vi—Al5—Cs2 | 59.52 (9) |
O11—Cs2—O2vi | 82.28 (6) | O5—Al5—Cs3viii | 66.35 (11) |
O8v—Cs2—Al5 | 111.14 (6) | O11—Al5—Cs3viii | 57.19 (11) |
O5v—Cs2—Al5 | 78.26 (6) | O4—Al5—Cs3viii | 152.90 (10) |
O7v—Cs2—Al5 | 142.62 (5) | O3vi—Al5—Cs3viii | 97.85 (9) |
O3vi—Cs2—Al5 | 29.27 (5) | Cs2—Al5—Cs3viii | 117.15 (3) |
O2v—Cs2—Al5 | 161.59 (5) | O5—Al5—Cs2iv | 50.27 (11) |
O4v—Cs2—Al5 | 124.55 (5) | O11—Al5—Cs2iv | 141.50 (10) |
O4—Cs2—Al5 | 28.59 (5) | O4—Al5—Cs2iv | 63.07 (9) |
O9vi—Cs2—Al5 | 146.12 (5) | O3vi—Al5—Cs2iv | 112.79 (9) |
Al4v—Cs2—Al5 | 167.92 (3) | Cs2—Al5—Cs2iv | 127.48 (3) |
O11—Cs2—Al5 | 27.51 (5) | Cs3viii—Al5—Cs2iv | 115.36 (3) |
O2vi—Cs2—Al5 | 76.38 (5) | O5—Al5—Cs1 | 46.63 (10) |
O6—Cs3—O7vii | 106.87 (8) | O11—Al5—Cs1 | 79.33 (11) |
O6—Cs3—O10 | 55.87 (7) | O4—Al5—Cs1 | 96.94 (9) |
O7vii—Cs3—O10 | 134.64 (8) | O3vi—Al5—Cs1 | 152.08 (10) |
O6—Cs3—Cu2 | 124.79 (6) | Cs2—Al5—Cs1 | 144.71 (3) |
O7vii—Cs3—Cu2 | 119.98 (6) | Cs3viii—Al5—Cs1 | 61.189 (18) |
O10—Cs3—Cu2 | 70.32 (5) | Cs2iv—Al5—Cs1 | 66.719 (19) |
O6—Cs3—O11viii | 154.70 (8) | O5v—Al6—O6iv | 109.42 (15) |
O7vii—Cs3—O11viii | 98.42 (8) | O5v—Al6—O7 | 111.84 (15) |
O10—Cs3—O11viii | 104.99 (7) | O6iv—Al6—O7 | 112.45 (15) |
Cu2—Cs3—O11viii | 35.07 (5) | O5v—Al6—O4 | 113.25 (15) |
O6—Cs3—O5viii | 149.48 (7) | O6iv—Al6—O4 | 105.24 (14) |
O7vii—Cs3—O5viii | 52.79 (7) | O7—Al6—O4 | 104.44 (13) |
O10—Cs3—O5viii | 154.52 (7) | O5v—Al6—Cs3xii | 71.91 (11) |
Cu2—Cs3—O5viii | 85.29 (5) | O6iv—Al6—Cs3xii | 95.58 (10) |
O11viii—Cs3—O5viii | 51.97 (7) | O7—Al6—Cs3xii | 53.03 (10) |
O6—Cs3—O12ii | 126.50 (7) | O4—Al6—Cs3xii | 154.57 (10) |
O7vii—Cs3—O12ii | 93.60 (7) | O5v—Al6—Cs2 | 56.87 (11) |
O10—Cs3—O12ii | 74.42 (7) | O6iv—Al6—Cs2 | 87.28 (10) |
Cu2—Cs3—O12ii | 32.34 (5) | O7—Al6—Cs2 | 160.21 (11) |
O11viii—Cs3—O12ii | 49.27 (7) | O4—Al6—Cs2 | 70.21 (9) |
O5viii—Cs3—O12ii | 81.06 (7) | Cs3xii—Al6—Cs2 | 126.19 (3) |
O6—Cs3—Al3 | 28.73 (6) | O5v—Al6—Cs2iv | 165.87 (11) |
O7vii—Cs3—Al3 | 118.16 (6) | O6iv—Al6—Cs2iv | 83.42 (10) |
O10—Cs3—Al3 | 28.74 (5) | O7—Al6—Cs2iv | 56.05 (10) |
Cu2—Cs3—Al3 | 99.05 (2) | O4—Al6—Cs2iv | 67.12 (9) |
O11viii—Cs3—Al3 | 133.66 (5) | Cs3xii—Al6—Cs2iv | 101.69 (3) |
O5viii—Cs3—Al3 | 170.64 (5) | Cs2—Al6—Cs2iv | 131.90 (3) |
O12ii—Cs3—Al3 | 98.13 (5) | O5v—Al6—Cs1v | 62.18 (10) |
O6—Cs3—Al6vii | 123.58 (6) | O6iv—Al6—Cs1v | 49.56 (10) |
O7vii—Cs3—Al6vii | 28.77 (6) | O7—Al6—Cs1v | 116.81 (10) |
O10—Cs3—Al6vii | 162.62 (6) | O4—Al6—Cs1v | 137.21 (9) |
Cu2—Cs3—Al6vii | 111.39 (2) | Cs3xii—Al6—Cs1v | 67.96 (2) |
O11viii—Cs3—Al6vii | 79.88 (5) | Cs2—Al6—Cs1v | 74.18 (2) |
O5viii—Cs3—Al6vii | 28.24 (5) | Cs2iv—Al6—Cs1v | 127.98 (3) |
O12ii—Cs3—Al6vii | 97.79 (5) | O5v—Al6—Cs3iv | 124.46 (11) |
Al3—Cs3—Al6vii | 144.11 (3) | O6iv—Al6—Cs3iv | 40.41 (10) |
O6—Cs3—O11 | 111.95 (7) | O7—Al6—Cs3iv | 72.13 (10) |
O7vii—Cs3—O11 | 141.18 (7) | O4—Al6—Cs3iv | 119.11 (10) |
O10—Cs3—O11 | 71.71 (7) | Cs3xii—Al6—Cs3iv | 69.04 (2) |
Cu2—Cs3—O11 | 30.86 (5) | Cs2—Al6—Cs3iv | 127.44 (3) |
O11viii—Cs3—O11 | 42.76 (9) | Cs2iv—Al6—Cs3iv | 61.75 (2) |
O5viii—Cs3—O11 | 91.26 (6) | Cs1v—Al6—Cs3iv | 67.31 (2) |
O12ii—Cs3—O11 | 63.19 (7) | Al1—O1—Cu1 | 112.83 (14) |
Al3—Cs3—O11 | 96.71 (5) | Al1—O1—Cu2 | 117.89 (15) |
Al6vii—Cs3—O11 | 119.18 (5) | Cu1—O1—Cu2 | 94.01 (11) |
O6—Cs3—Al5viii | 176.11 (6) | Al1—O1—Cs1 | 136.70 (13) |
O7vii—Cs3—Al5viii | 71.45 (6) | Cu1—O1—Cs1 | 87.80 (9) |
O10—Cs3—Al5viii | 127.85 (6) | Cu2—O1—Cs1 | 96.83 (10) |
Cu2—Cs3—Al5viii | 58.54 (2) | Al1—O2—Al2 | 118.18 (15) |
O11viii—Cs3—Al5viii | 27.32 (5) | Al1—O2—Al4 | 116.86 (15) |
O5viii—Cs3—Al5viii | 26.91 (5) | Al2—O2—Al4 | 124.92 (15) |
O12ii—Cs3—Al5viii | 57.36 (5) | Al1—O2—Cs2iv | 99.53 (11) |
Al3—Cs3—Al5viii | 155.16 (3) | Al2—O2—Cs2iv | 89.21 (11) |
Al6vii—Cs3—Al5viii | 53.38 (3) | Al4—O2—Cs2iv | 83.91 (10) |
O11—Cs3—Al5viii | 69.81 (5) | Al1—O2—Cs2ix | 110.92 (11) |
O6—Cs3—O7v | 49.19 (7) | Al2—O2—Cs2ix | 79.33 (9) |
O7vii—Cs3—O7v | 101.70 (6) | Al4—O2—Cs2ix | 79.83 (9) |
O10—Cs3—O7v | 94.81 (7) | Cs2iv—O2—Cs2ix | 149.41 (8) |
Cu2—Cs3—O7v | 133.96 (4) | Al2—O3—Al5ix | 121.89 (15) |
O11viii—Cs3—O7v | 126.49 (7) | Al2—O3—Al3iii | 116.78 (14) |
O5viii—Cs3—O7v | 107.78 (6) | Al5ix—O3—Al3iii | 117.03 (14) |
O12ii—Cs3—O7v | 164.69 (6) | Al2—O3—Cs2ix | 94.09 (11) |
Al3—Cs3—O7v | 75.18 (5) | Al5ix—O3—Cs2ix | 91.21 (10) |
Al6vii—Cs3—O7v | 95.42 (5) | Al3iii—O3—Cs2ix | 105.82 (11) |
O11—Cs3—O7v | 103.42 (6) | Al5—O4—Al1 | 116.38 (15) |
Al5viii—Cs3—O7v | 127.32 (5) | Al5—O4—Al6 | 125.93 (15) |
O1ii—Cu1—O1 | 180.0 | Al1—O4—Al6 | 117.53 (15) |
O1ii—Cu1—O12ii | 94.97 (11) | Al5—O4—Cs2iv | 89.73 (11) |
O1—Cu1—O12ii | 85.03 (11) | Al1—O4—Cs2iv | 92.24 (10) |
O1ii—Cu1—O12 | 85.03 (11) | Al6—O4—Cs2iv | 84.37 (10) |
O1—Cu1—O12 | 94.96 (11) | Al5—O4—Cs2 | 80.85 (9) |
O12ii—Cu1—O12 | 180.0 | Al1—O4—Cs2 | 114.66 (12) |
O1ii—Cu1—Cu2ii | 43.06 (8) | Al6—O4—Cs2 | 80.94 (10) |
O1—Cu1—Cu2ii | 136.94 (8) | Cs2iv—O4—Cs2 | 152.97 (8) |
O12ii—Cu1—Cu2ii | 138.00 (8) | Al5—O5—Al6iv | 149.04 (19) |
O12—Cu1—Cu2ii | 42.00 (8) | Al5—O5—Cs2iv | 104.80 (13) |
O1ii—Cu1—Cu2 | 136.94 (8) | Al6iv—O5—Cs2iv | 95.61 (12) |
O1—Cu1—Cu2 | 43.06 (8) | Al5—O5—Cs1 | 111.97 (13) |
O12ii—Cu1—Cu2 | 42.00 (8) | Al6iv—O5—Cs1 | 91.27 (11) |
O12—Cu1—Cu2 | 138.00 (8) | Cs2iv—O5—Cs1 | 88.53 (7) |
Cu2ii—Cu1—Cu2 | 180.0 | Al5—O5—Cs3viii | 86.74 (12) |
O1ii—Cu1—Cs1 | 121.35 (8) | Al6iv—O5—Cs3viii | 79.85 (11) |
O1—Cu1—Cs1 | 58.65 (8) | Cs2iv—O5—Cs3viii | 162.32 (10) |
O12ii—Cu1—Cs1 | 94.57 (10) | Cs1—O5—Cs3viii | 74.59 (6) |
O12—Cu1—Cs1 | 85.43 (10) | Al6v—O6—Al3 | 135.61 (17) |
Cu2ii—Cu1—Cs1 | 108.183 (11) | Al6v—O6—Cs3 | 116.42 (13) |
Cu2—Cu1—Cs1 | 71.817 (11) | Al3—O6—Cs3 | 99.47 (12) |
O1ii—Cu1—Cs1ii | 58.65 (8) | Al6v—O6—Cs1xi | 104.77 (12) |
O1—Cu1—Cs1ii | 121.35 (8) | Al3—O6—Cs1xi | 97.16 (12) |
O12ii—Cu1—Cs1ii | 85.43 (10) | Cs3—O6—Cs1xi | 94.37 (8) |
O12—Cu1—Cs1ii | 94.57 (10) | Al4—O7—Al6 | 129.20 (18) |
Cu2ii—Cu1—Cs1ii | 71.817 (11) | Al4—O7—Cs3xii | 107.96 (13) |
Cu2—Cu1—Cs1ii | 108.183 (11) | Al6—O7—Cs3xii | 98.20 (12) |
Cs1—Cu1—Cs1ii | 180.0 | Al4—O7—Cs2iv | 89.12 (11) |
O12ii—Cu2—O11 | 174.60 (15) | Al6—O7—Cs2iv | 96.69 (12) |
O12ii—Cu2—O11viii | 95.21 (12) | Cs3xii—O7—Cs2iv | 141.46 (10) |
O11—Cu2—O11viii | 84.32 (12) | Al4—O7—Cs3iv | 144.97 (14) |
O12ii—Cu2—O1 | 85.74 (12) | Al6—O7—Cs3iv | 81.82 (10) |
O11—Cu2—O1 | 94.67 (11) | Cs3xii—O7—Cs3iv | 78.30 (6) |
O11viii—Cu2—O1 | 178.83 (12) | Cs2iv—O7—Cs3iv | 68.94 (6) |
O12ii—Cu2—Cu1 | 42.84 (8) | Al2—O8—Al4iii | 148.85 (19) |
O11—Cu2—Cu1 | 137.48 (8) | Al2—O8—Cs2iv | 99.35 (12) |
O11viii—Cu2—Cu1 | 138.04 (8) | Al4iii—O8—Cs2iv | 102.11 (13) |
O1—Cu2—Cu1 | 42.92 (8) | Al2—O8—Cs1 | 105.47 (12) |
O12ii—Cu2—Cu2viii | 136.98 (9) | Al4iii—O8—Cs1 | 94.52 (12) |
O11—Cu2—Cu2viii | 42.30 (8) | Cs2iv—O8—Cs1 | 95.89 (8) |
O11viii—Cu2—Cu2viii | 42.02 (8) | Al4x—O9—Al3 | 131.41 (17) |
O1—Cu2—Cu2viii | 136.96 (8) | Al4x—O9—Cs1xi | 95.87 (12) |
Cu1—Cu2—Cu2viii | 177.12 (3) | Al3—O9—Cs1xi | 95.65 (12) |
O12ii—Cu2—Cs3 | 83.98 (11) | Al4x—O9—Cs1ii | 117.95 (12) |
O11—Cu2—Cs3 | 90.74 (10) | Al3—O9—Cs1ii | 110.11 (12) |
O11viii—Cu2—Cs3 | 73.32 (10) | Cs1xi—O9—Cs1ii | 84.02 (7) |
O1—Cu2—Cs3 | 106.14 (8) | Al4x—O9—Cs2ix | 76.40 (10) |
Cu1—Cu2—Cs3 | 97.919 (15) | Al3—O9—Cs2ix | 105.97 (12) |
Cu2viii—Cu2—Cs3 | 79.31 (2) | Cs1xi—O9—Cs2ix | 156.71 (9) |
O12ii—Cu2—Cs1 | 87.41 (10) | Cs1ii—O9—Cs2ix | 80.56 (6) |
O11—Cu2—Cs1 | 97.11 (10) | Al1—O10—Al3 | 153.5 (2) |
O11viii—Cu2—Cs1 | 128.39 (10) | Al1—O10—Cs3 | 112.79 (13) |
O1—Cu2—Cs1 | 52.29 (8) | Al3—O10—Cs3 | 89.63 (12) |
Cu1—Cu2—Cs1 | 62.336 (10) | Al5—O11—Cu2 | 123.53 (16) |
Cu2viii—Cu2—Cs1 | 120.21 (2) | Al5—O11—Cu2viii | 139.94 (16) |
Cs3—Cu2—Cs1 | 157.431 (17) | Cu2—O11—Cu2viii | 95.68 (12) |
O12ii—Cu2—Cs3viii | 128.79 (11) | Al5—O11—Cs3viii | 95.49 (13) |
O11—Cu2—Cs3viii | 56.16 (10) | Cu2—O11—Cs3viii | 94.14 (12) |
O11viii—Cu2—Cs3viii | 71.83 (10) | Cu2viii—O11—Cs3viii | 71.61 (9) |
O1—Cu2—Cs3viii | 108.09 (8) | Al5—O11—Cs2 | 79.40 (11) |
Cu1—Cu2—Cs3viii | 128.605 (17) | Cu2—O11—Cs2 | 122.03 (13) |
Cu2viii—Cu2—Cs3viii | 54.157 (18) | Cu2viii—O11—Cs2 | 86.86 (11) |
Cs3—Cu2—Cs3viii | 133.471 (15) | Cs3viii—O11—Cs2 | 139.88 (9) |
Cs1—Cu2—Cs3viii | 67.036 (13) | Al5—O11—Cs3 | 126.57 (14) |
O12ii—Cu2—Cs2viii | 68.77 (10) | Cu2—O11—Cs3 | 58.40 (8) |
O11—Cu2—Cs2viii | 115.60 (10) | Cu2viii—O11—Cs3 | 78.83 (10) |
O11viii—Cu2—Cs2viii | 64.53 (10) | Cs3viii—O11—Cs3 | 137.24 (9) |
O1—Cu2—Cs2viii | 116.50 (8) | Cs2—O11—Cs3 | 65.57 (6) |
Cu1—Cu2—Cs2viii | 92.303 (15) | Al2—O12—Cu2ii | 136.31 (17) |
Cu2viii—Cu2—Cs2viii | 89.99 (2) | Al2—O12—Cu1 | 128.46 (16) |
Cs3—Cu2—Cs2viii | 126.176 (15) | Cu2ii—O12—Cu1 | 95.16 (12) |
Cs1—Cu2—Cs2viii | 68.792 (12) | Al2—O12—Cs3ii | 95.33 (13) |
Cs3viii—Cu2—Cs2viii | 60.855 (12) | Cu2ii—O12—Cs3ii | 63.68 (9) |
O10—Al1—O1 | 113.45 (15) | Cu1—O12—Cs3ii | 108.86 (12) |
O10—Al1—O4 | 110.52 (15) | Al2—O12—Cs2ix | 77.70 (11) |
O1—Al1—O4 | 105.19 (13) | Cu2ii—O12—Cs2ix | 83.24 (11) |
O10—Al1—O2 | 112.92 (14) | Cu1—O12—Cs2ix | 119.18 (14) |
O1—Al1—O2 | 107.43 (13) | Cs3ii—O12—Cs2ix | 123.44 (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, y−1/2, −z+1/2; (vi) x+1, y, z; (vii) x, −y+1/2, z−1/2; (viii) −x+1, −y+1, −z; (ix) x−1, y, z; (x) −x, y−1/2, −z+1/2; (xi) x, y−1, z; (xii) x, −y+1/2, z+1/2; (xiii) x, −y+3/2, z+1/2. |
Experimental details
Crystal data | |
Chemical formula | Cs2CuAl4O8 |
Mr | 565.29 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 293 |
a, b, c (Å) | 8.4551 (7), 10.012 (1), 17.073 (2) |
β (°) | 101.643 (9) |
V (Å3) | 1415.5 (3) |
Z | 6 |
Radiation type | Mo Kα |
µ (mm−1) | 10.31 |
Crystal size (mm) | 0.42 × 0.06 × 0.06 |
Data collection | |
Diffractometer | Xcalibur, Sapphire3 diffractometer |
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) |
Tmin, Tmax | 0.136, 0.557 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 29656, 4117, 3868 |
Rint | 0.039 |
(sin θ/λ)max (Å−1) | 0.703 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.027, 0.058, 1.23 |
No. of reflections | 4117 |
No. of parameters | 206 |
Δρmax, Δρmin (e Å−3) | 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).
Cs1—O1 | 2.966 (3) | Cu1—Cs1ii | 3.4710 (4) |
Cs1—O6i | 3.043 (3) | Cu2—O12ii | 1.889 (3) |
Cs1—O9i | 3.089 (3) | Cu2—O11 | 1.906 (3) |
Cs1—O8 | 3.124 (3) | Cu2—O11vi | 1.917 (3) |
Cs1—O9ii | 3.155 (3) | Cu2—O1 | 1.925 (3) |
Cs1—O5 | 3.420 (3) | Al1—O10 | 1.704 (3) |
Cs2—O8iii | 3.040 (3) | Al1—O1 | 1.746 (3) |
Cs2—O5iii | 3.131 (3) | Al1—O4 | 1.811 (3) |
Cs2—O7iii | 3.166 (3) | Al1—O2 | 1.814 (3) |
Cs2—O3iv | 3.200 (3) | Al2—O8 | 1.733 (3) |
Cs2—O2iii | 3.291 (3) | Al2—O12 | 1.741 (3) |
Cs2—O4iii | 3.510 (3) | Al2—O3 | 1.805 (3) |
Cs2—O4 | 3.546 (3) | Al2—O2 | 1.815 (3) |
Cs2—O9iv | 3.581 (3) | Al3—O10 | 1.722 (3) |
Cs2—O11 | 3.614 (3) | Al3—O9 | 1.739 (3) |
Cs2—O2iv | 3.674 (3) | Al3—O6 | 1.745 (3) |
Cs3—O6 | 2.853 (3) | Al3—O3vii | 1.833 (3) |
Cs3—O7v | 2.902 (3) | Al4—O9viii | 1.730 (3) |
Cs3—O10 | 3.150 (3) | Al4—O8vii | 1.737 (3) |
Cs3—Cu2 | 3.1655 (7) | Al4—O7 | 1.746 (3) |
Cs3—O11vi | 3.195 (3) | Al4—O2 | 1.831 (3) |
Cs3—O5vi | 3.472 (3) | Al5—O5 | 1.716 (3) |
Cs3—O12ii | 3.512 (3) | Al5—O11 | 1.745 (3) |
Cs3—O11 | 3.716 (3) | Al5—O4 | 1.799 (3) |
Cs3—O7iii | 3.789 (3) | Al5—O3iv | 1.816 (3) |
Cu1—O1ii | 1.920 (3) | Al6—O5iii | 1.728 (3) |
Cu1—O1 | 1.920 (3) | Al6—O6ix | 1.732 (3) |
Cu1—O12ii | 1.920 (3) | Al6—O7 | 1.748 (3) |
Cu1—O12 | 1.920 (3) | Al6—O4 | 1.818 (3) |
Symmetry codes: (i) x, y+1, z; (ii) −x, −y+1, −z; (iii) −x+1, y−1/2, −z+1/2; (iv) x+1, y, z; (v) x, −y+1/2, z−1/2; (vi) −x+1, −y+1, −z; (vii) −x, y−1/2, −z+1/2; (viii) −x, y+1/2, −z+1/2; (ix) −x+1, y+1/2, −z+1/2. |