Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106049032/ws5050sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106049032/ws5050k4mxpsup2.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768106049032/ws5050k1mascsup3.fcf |
For both compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).
Br3CsEu | F(000) = 892 |
Mr = 524.60 | Dx = 4.321 Mg m−3 |
Orthorhombic, Pbnm | Mo Kα radiation, λ = 0.71073 Å |
a = 8.242 (2) Å | µ = 26.97 mm−1 |
b = 8.3027 (18) Å | T = 299 K |
c = 11.785 (2) Å | Prism, colourless, transparent |
V = 806.5 (3) Å3 | 0.05 × 0.04 × 0.03 mm |
Z = 4 |
Oxford Diffraction Xcalibur (TM) diffractometer | 1051 independent reflections |
Radiation source: fine-focus sealed tube | 421 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.091 |
Rotation method data acquisition using π scans | θmax = 29.9°, θmin = 3.0° |
Absorption correction: multi-scan ? | h = −10→10 |
Tmin = 0.244, Tmax = 0.532 | k = −10→11 |
2878 measured reflections | l = −16→16 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.039 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.092 | w = 1/[σ2(Fo2) + (0.0363P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.83 | (Δ/σ)max < 0.001 |
1051 reflections | Δρmax = 2.08 e Å−3 |
28 parameters | Δρmin = −1.57 e Å−3 |
Br3CsEu | V = 806.5 (3) Å3 |
Mr = 524.60 | Z = 4 |
Orthorhombic, Pbnm | Mo Kα radiation |
a = 8.242 (2) Å | µ = 26.97 mm−1 |
b = 8.3027 (18) Å | T = 299 K |
c = 11.785 (2) Å | 0.05 × 0.04 × 0.03 mm |
Oxford Diffraction Xcalibur (TM) diffractometer | 1051 independent reflections |
Absorption correction: multi-scan ? | 421 reflections with I > 2σ(I) |
Tmin = 0.244, Tmax = 0.532 | Rint = 0.091 |
2878 measured reflections |
R[F2 > 2σ(F2)] = 0.039 | 28 parameters |
wR(F2) = 0.092 | 0 restraints |
S = 0.83 | Δρmax = 2.08 e Å−3 |
1051 reflections | Δρmin = −1.57 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 | ||
Eu1 | 0.5000 | 0.0000 | 0.0000 | 0.0251 (2) | |
Cs1 | 0.9925 (2) | 0.96640 (17) | 0.2500 | 0.0735 (5) | |
Br1 | 0.0557 (3) | 0.5084 (3) | 0.2500 | 0.0735 (8) | |
Br2 | 0.7952 (2) | 0.2061 (2) | 0.02888 (15) | 0.0636 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Eu1 | 0.0289 (5) | 0.0266 (4) | 0.0198 (4) | 0.0004 (5) | −0.0005 (5) | 0.0009 (4) |
Cs1 | 0.0802 (12) | 0.0831 (12) | 0.0571 (9) | 0.0220 (10) | 0.000 | 0.000 |
Br1 | 0.089 (2) | 0.113 (2) | 0.0188 (10) | 0.0081 (16) | 0.000 | 0.000 |
Br2 | 0.0560 (9) | 0.0548 (9) | 0.0800 (13) | −0.0290 (8) | −0.0066 (10) | 0.0099 (9) |
Eu1—Br1i | 2.9827 (7) | Cs1—Br2xiv | 3.989 (2) |
Eu1—Br1ii | 2.9827 (7) | Cs1—Br2ix | 3.989 (2) |
Eu1—Br2iii | 2.9866 (15) | Cs1—Br2xii | 4.133 (2) |
Eu1—Br2iv | 2.9866 (15) | Cs1—Br2xv | 4.133 (2) |
Eu1—Br2v | 2.9939 (15) | Cs1—Eu1ii | 4.8662 (14) |
Eu1—Br2 | 2.9939 (15) | Cs1—Eu1xv | 4.8662 (14) |
Eu1—Cs1iv | 4.8662 (14) | Cs1—Eu1xi | 5.0236 (16) |
Eu1—Cs1iii | 4.8662 (14) | Cs1—Eu1xvi | 5.0236 (16) |
Eu1—Cs1vi | 5.0236 (16) | Br1—Eu1iv | 2.9827 (7) |
Eu1—Cs1vii | 5.0236 (16) | Br1—Eu1xvii | 2.9827 (7) |
Eu1—Cs1viii | 5.1237 (16) | Br1—Cs1iii | 3.740 (3) |
Eu1—Cs1ix | 5.1237 (16) | Br1—Cs1xviii | 3.838 (3) |
Cs1—Br2x | 3.660 (2) | Br2—Eu1ii | 2.9866 (15) |
Cs1—Br2xi | 3.660 (2) | Br2—Cs1vi | 3.660 (2) |
Cs1—Br1xii | 3.740 (3) | Br2—Cs1ix | 3.989 (2) |
Cs1—Br1xiii | 3.838 (3) | Br2—Cs1iii | 4.133 (2) |
Br1i—Eu1—Br1ii | 180.0 | Br1xii—Cs1—Br2xiv | 66.23 (4) |
Br1i—Eu1—Br2iii | 89.64 (6) | Br1xiii—Cs1—Br2xiv | 65.47 (3) |
Br1ii—Eu1—Br2iii | 90.36 (6) | Br2x—Cs1—Br2ix | 167.60 (5) |
Br1i—Eu1—Br2iv | 90.36 (6) | Br2xi—Cs1—Br2ix | 78.67 (5) |
Br1ii—Eu1—Br2iv | 89.64 (6) | Br1xii—Cs1—Br2ix | 66.23 (4) |
Br2iii—Eu1—Br2iv | 180.00 (5) | Br1xiii—Cs1—Br2ix | 65.47 (3) |
Br1i—Eu1—Br2v | 90.03 (6) | Br2xiv—Cs1—Br2ix | 110.95 (7) |
Br1ii—Eu1—Br2v | 89.97 (6) | Br2x—Cs1—Br2xii | 118.57 (5) |
Br2iii—Eu1—Br2v | 90.30 (2) | Br2xi—Cs1—Br2xii | 65.20 (3) |
Br2iv—Eu1—Br2v | 89.70 (2) | Br1xii—Cs1—Br2xii | 128.32 (4) |
Br1i—Eu1—Br2 | 89.97 (6) | Br1xiii—Cs1—Br2xii | 63.89 (4) |
Br1ii—Eu1—Br2 | 90.03 (6) | Br2xiv—Cs1—Br2xii | 125.68 (4) |
Br2iii—Eu1—Br2 | 89.70 (2) | Br2ix—Cs1—Br2xii | 62.90 (2) |
Br2iv—Eu1—Br2 | 90.30 (2) | Br2x—Cs1—Br2xv | 65.20 (3) |
Br2v—Eu1—Br2 | 180.0 | Br2xi—Cs1—Br2xv | 118.57 (5) |
Br1i—Eu1—Cs1iv | 127.94 (5) | Br1xii—Cs1—Br2xv | 128.32 (4) |
Br1ii—Eu1—Cs1iv | 52.06 (5) | Br1xiii—Cs1—Br2xv | 63.89 (4) |
Br2iii—Eu1—Cs1iv | 54.97 (4) | Br2xiv—Cs1—Br2xv | 62.90 (2) |
Br2iv—Eu1—Cs1iv | 125.03 (4) | Br2ix—Cs1—Br2xv | 125.68 (4) |
Br2v—Eu1—Cs1iv | 57.73 (4) | Br2xii—Cs1—Br2xv | 78.16 (6) |
Br2—Eu1—Cs1iv | 122.27 (4) | Br2x—Cs1—Eu1ii | 150.39 (5) |
Br1i—Eu1—Cs1iii | 52.06 (5) | Br2xi—Cs1—Eu1ii | 90.41 (3) |
Br1ii—Eu1—Cs1iii | 127.94 (5) | Br1xii—Cs1—Eu1ii | 93.54 (4) |
Br2iii—Eu1—Cs1iii | 125.03 (4) | Br1xiii—Cs1—Eu1ii | 37.802 (15) |
Br2iv—Eu1—Cs1iii | 54.97 (4) | Br2xiv—Cs1—Eu1ii | 101.98 (4) |
Br2v—Eu1—Cs1iii | 122.27 (4) | Br2ix—Cs1—Eu1ii | 37.81 (2) |
Br2—Eu1—Cs1iii | 57.73 (4) | Br2xii—Cs1—Eu1ii | 37.77 (2) |
Cs1iv—Eu1—Cs1iii | 180.00 (4) | Br2xv—Cs1—Eu1ii | 88.45 (4) |
Br1i—Eu1—Cs1vi | 63.03 (5) | Br2x—Cs1—Eu1xv | 90.41 (3) |
Br1ii—Eu1—Cs1vi | 116.97 (5) | Br2xi—Cs1—Eu1xv | 150.39 (5) |
Br2iii—Eu1—Cs1vi | 55.33 (4) | Br1xii—Cs1—Eu1xv | 93.54 (4) |
Br2iv—Eu1—Cs1vi | 124.67 (4) | Br1xiii—Cs1—Eu1xv | 37.802 (15) |
Br2v—Eu1—Cs1vi | 133.76 (4) | Br2xiv—Cs1—Eu1xv | 37.81 (2) |
Br2—Eu1—Cs1vi | 46.24 (4) | Br2ix—Cs1—Eu1xv | 101.98 (4) |
Cs1iv—Eu1—Cs1vi | 108.73 (2) | Br2xii—Cs1—Eu1xv | 88.45 (4) |
Cs1iii—Eu1—Cs1vi | 71.27 (2) | Br2xv—Cs1—Eu1xv | 37.77 (2) |
Br1i—Eu1—Cs1vii | 116.97 (5) | Eu1ii—Cs1—Eu1xv | 74.52 (3) |
Br1ii—Eu1—Cs1vii | 63.03 (5) | Br2x—Cs1—Eu1xi | 91.62 (4) |
Br2iii—Eu1—Cs1vii | 124.67 (4) | Br2xi—Cs1—Eu1xi | 36.21 (2) |
Br2iv—Eu1—Cs1vii | 55.33 (4) | Br1xii—Cs1—Eu1xi | 143.068 (18) |
Br2v—Eu1—Cs1vii | 46.24 (4) | Br1xiii—Cs1—Eu1xi | 99.48 (4) |
Br2—Eu1—Cs1vii | 133.76 (4) | Br2xiv—Cs1—Eu1xi | 149.04 (4) |
Cs1iv—Eu1—Cs1vii | 71.27 (2) | Br2ix—Cs1—Eu1xi | 83.75 (3) |
Cs1iii—Eu1—Cs1vii | 108.73 (2) | Br2xii—Cs1—Eu1xi | 36.46 (2) |
Cs1vi—Eu1—Cs1vii | 180.0 | Br2xv—Cs1—Eu1xi | 86.28 (4) |
Br1i—Eu1—Cs1viii | 46.18 (5) | Eu1ii—Cs1—Eu1xi | 72.502 (17) |
Br1ii—Eu1—Cs1viii | 133.82 (5) | Eu1xv—Cs1—Eu1xi | 114.17 (3) |
Br2iii—Eu1—Cs1viii | 110.57 (4) | Br2x—Cs1—Eu1xvi | 36.21 (2) |
Br2iv—Eu1—Cs1viii | 69.43 (4) | Br2xi—Cs1—Eu1xvi | 91.62 (4) |
Br2v—Eu1—Cs1viii | 51.01 (4) | Br1xii—Cs1—Eu1xvi | 143.068 (18) |
Br2—Eu1—Cs1viii | 128.99 (4) | Br1xiii—Cs1—Eu1xvi | 99.48 (4) |
Cs1iv—Eu1—Cs1viii | 107.13 (2) | Br2xiv—Cs1—Eu1xvi | 83.75 (3) |
Cs1iii—Eu1—Cs1viii | 72.87 (2) | Br2ix—Cs1—Eu1xvi | 149.04 (4) |
Cs1vi—Eu1—Cs1viii | 108.625 (16) | Br2xii—Cs1—Eu1xvi | 86.28 (4) |
Cs1vii—Eu1—Cs1viii | 71.375 (16) | Br2xv—Cs1—Eu1xvi | 36.46 (2) |
Br1i—Eu1—Cs1ix | 133.82 (5) | Eu1ii—Cs1—Eu1xvi | 114.17 (3) |
Br1ii—Eu1—Cs1ix | 46.18 (5) | Eu1xv—Cs1—Eu1xvi | 72.502 (17) |
Br2iii—Eu1—Cs1ix | 69.43 (4) | Eu1xi—Cs1—Eu1xvi | 71.81 (3) |
Br2iv—Eu1—Cs1ix | 110.57 (4) | Eu1iv—Br1—Eu1xvii | 162.08 (10) |
Br2v—Eu1—Cs1ix | 128.99 (4) | Eu1iv—Br1—Cs1iii | 98.69 (5) |
Br2—Eu1—Cs1ix | 51.01 (4) | Eu1xvii—Br1—Cs1iii | 98.69 (5) |
Cs1iv—Eu1—Cs1ix | 72.87 (2) | Eu1iv—Br1—Cs1xviii | 90.14 (5) |
Cs1iii—Eu1—Cs1ix | 107.13 (2) | Eu1xvii—Br1—Cs1xviii | 90.14 (5) |
Cs1vi—Eu1—Cs1ix | 71.375 (16) | Cs1iii—Br1—Cs1xviii | 103.16 (7) |
Cs1vii—Eu1—Cs1ix | 108.625 (16) | Eu1ii—Br2—Eu1 | 155.97 (7) |
Cs1viii—Eu1—Cs1ix | 180.0 | Eu1ii—Br2—Cs1vi | 105.92 (5) |
Br2x—Cs1—Br2xi | 90.79 (6) | Eu1—Br2—Cs1vi | 97.54 (5) |
Br2x—Cs1—Br1xii | 113.06 (5) | Eu1ii—Br2—Cs1ix | 87.22 (5) |
Br2xi—Cs1—Br1xii | 113.06 (5) | Eu1—Br2—Cs1ix | 93.30 (5) |
Br2x—Cs1—Br1xiii | 126.80 (4) | Cs1vi—Br2—Cs1ix | 101.33 (5) |
Br2xi—Cs1—Br1xiii | 126.80 (4) | Eu1ii—Br2—Cs1iii | 88.22 (5) |
Br1xii—Cs1—Br1xiii | 87.56 (6) | Eu1—Br2—Cs1iii | 84.51 (5) |
Br2x—Cs1—Br2xiv | 78.67 (5) | Cs1vi—Br2—Cs1iii | 95.19 (5) |
Br2xi—Cs1—Br2xiv | 167.60 (5) | Cs1ix—Br2—Cs1iii | 163.48 (6) |
Br1i—Eu1—Br2—Eu1ii | −116.38 (17) | Br1i—Eu1—Br2—Cs1ix | 153.04 (6) |
Br1ii—Eu1—Br2—Eu1ii | 63.62 (17) | Br1ii—Eu1—Br2—Cs1ix | −26.96 (6) |
Br2iii—Eu1—Br2—Eu1ii | 153.99 (14) | Br2iii—Eu1—Br2—Cs1ix | 63.40 (6) |
Br2iv—Eu1—Br2—Eu1ii | −26.01 (14) | Br2iv—Eu1—Br2—Cs1ix | −116.60 (6) |
Br2v—Eu1—Br2—Eu1ii | 49.38 (17) | Br2v—Eu1—Br2—Cs1ix | −41.21 (3) |
Cs1iv—Eu1—Br2—Eu1ii | 107.01 (16) | Cs1iv—Eu1—Br2—Cs1ix | 16.42 (5) |
Cs1iii—Eu1—Br2—Eu1ii | −72.99 (16) | Cs1iii—Eu1—Br2—Cs1ix | −163.58 (5) |
Cs1vi—Eu1—Br2—Eu1ii | −167.5 (2) | Cs1vi—Eu1—Br2—Cs1ix | 101.90 (5) |
Cs1vii—Eu1—Br2—Eu1ii | 12.5 (2) | Cs1vii—Eu1—Br2—Cs1ix | −78.10 (5) |
Cs1viii—Eu1—Br2—Eu1ii | −89.41 (17) | Cs1viii—Eu1—Br2—Cs1ix | 180.0 |
Cs1ix—Eu1—Br2—Eu1ii | 90.59 (17) | Br1i—Eu1—Br2—Cs1iii | −43.38 (6) |
Br1i—Eu1—Br2—Cs1vi | 51.14 (6) | Br1ii—Eu1—Br2—Cs1iii | 136.62 (6) |
Br1ii—Eu1—Br2—Cs1vi | −128.86 (6) | Br2iii—Eu1—Br2—Cs1iii | −133.02 (3) |
Br2iii—Eu1—Br2—Cs1vi | −38.50 (6) | Br2iv—Eu1—Br2—Cs1iii | 46.98 (3) |
Br2iv—Eu1—Br2—Cs1vi | 141.50 (6) | Br2v—Eu1—Br2—Cs1iii | 122.37 (4) |
Br2v—Eu1—Br2—Cs1vi | −143.11 (4) | Cs1iv—Eu1—Br2—Cs1iii | 180.0 |
Cs1iv—Eu1—Br2—Cs1vi | −85.48 (5) | Cs1vi—Eu1—Br2—Cs1iii | −94.52 (5) |
Cs1iii—Eu1—Br2—Cs1vi | 94.52 (5) | Cs1vii—Eu1—Br2—Cs1iii | 85.48 (5) |
Cs1vii—Eu1—Br2—Cs1vi | 180.0 | Cs1viii—Eu1—Br2—Cs1iii | −16.42 (5) |
Cs1viii—Eu1—Br2—Cs1vi | 78.10 (5) | Cs1ix—Eu1—Br2—Cs1iii | 163.58 (5) |
Cs1ix—Eu1—Br2—Cs1vi | −101.90 (5) |
Symmetry codes: (i) −x+1/2, y−1/2, z; (ii) x+1/2, −y+1/2, −z; (iii) −x+3/2, y−1/2, z; (iv) x−1/2, −y+1/2, −z; (v) −x+1, −y, −z; (vi) x, y−1, z; (vii) −x+1, −y+1, −z; (viii) x−1, y−1, z; (ix) −x+2, −y+1, −z; (x) x, y+1, −z+1/2; (xi) x, y+1, z; (xii) −x+3/2, y+1/2, z; (xiii) x+1, y, z; (xiv) −x+2, −y+1, z+1/2; (xv) −x+3/2, y+1/2, −z+1/2; (xvi) −x+1, −y+1, z+1/2; (xvii) −x+1/2, y+1/2, −z+1/2; (xviii) x−1, y, z. |
H20Br5Cs2EuO10 | Dx = 3.007 Mg m−3 |
Mr = 997.49 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pbcm | Cell parameters from 2592 reflections |
a = 8.047 (2) Å | θ = 2.1–26.1° |
b = 13.998 (3) Å | µ = 15.20 mm−1 |
c = 19.558 (2) Å | T = 299 K |
V = 2203.1 (8) Å3 | Prism, colourless, transparent |
Z = 4 | 0.07 × 0.05 × 0.05 mm |
F(000) = 1792 |
Oxford Diffraction Xcalibur (TM) diffractometer | 2488 independent reflections |
Radiation source: fine-focus sealed tube | 1231 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.075 |
Rotation method data acquisition using π scans | θmax = 27.7°, θmin = 2.9° |
Absorption correction: multi-scan ? | h = −9→10 |
Tmin = 0.456, Tmax = 0.610 | k = −17→18 |
9144 measured reflections | l = −25→20 |
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)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.098 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0422P)2] where P = (Fo2 + 2Fc2)/3 |
2488 reflections | (Δ/σ)max < 0.001 |
89 parameters | Δρmax = 1.42 e Å−3 |
0 restraints | Δρmin = −1.07 e Å−3 |
H20Br5Cs2EuO10 | V = 2203.1 (8) Å3 |
Mr = 997.49 | Z = 4 |
Orthorhombic, Pbcm | Mo Kα radiation |
a = 8.047 (2) Å | µ = 15.20 mm−1 |
b = 13.998 (3) Å | T = 299 K |
c = 19.558 (2) Å | 0.07 × 0.05 × 0.05 mm |
Oxford Diffraction Xcalibur (TM) diffractometer | 2488 independent reflections |
Absorption correction: multi-scan ? | 1231 reflections with I > 2σ(I) |
Tmin = 0.456, Tmax = 0.610 | Rint = 0.075 |
9144 measured reflections |
R[F2 > 2σ(F2)] = 0.054 | 0 restraints |
wR(F2) = 0.098 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.93 | Δρmax = 1.42 e Å−3 |
2488 reflections | Δρmin = −1.07 e Å−3 |
89 parameters |
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 | ||
Eu1 | 0.23989 (9) | 0.2500 | 0.0000 | 0.0292 (2) | |
Cs1 | 0.41836 (12) | 0.03121 (7) | 0.2500 | 0.0489 (3) | |
Cs2 | 0.11226 (15) | −0.24547 (7) | 0.2500 | 0.0620 (4) | |
Br1 | 0.24890 (14) | −0.09782 (8) | 0.10548 (5) | 0.0435 (3) | |
Br2 | 0.75601 (12) | 0.06956 (8) | 0.37473 (5) | 0.0438 (3) | |
Br3 | 0.6226 (2) | −0.20532 (13) | 0.2500 | 0.0610 (5) | |
O1 | −0.0682 (11) | 0.2500 | 0.0000 | 0.046 (3) | |
O2 | 0.0248 (13) | −0.0006 (9) | 0.2500 | 0.083 (4) | |
O3 | 0.3990 (8) | 0.1009 (4) | −0.0257 (3) | 0.0453 (19) | |
O4 | 0.1381 (8) | 0.1810 (5) | −0.1089 (3) | 0.054 (2) | |
O5 | 0.4511 (9) | 0.2163 (5) | 0.0862 (3) | 0.064 (2) | |
O6 | 0.1232 (9) | 0.1100 (5) | 0.0540 (4) | 0.072 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Eu1 | 0.0258 (4) | 0.0288 (4) | 0.0330 (4) | 0.000 | 0.000 | −0.0013 (3) |
Cs1 | 0.0456 (6) | 0.0503 (7) | 0.0509 (7) | −0.0072 (5) | 0.000 | 0.000 |
Cs2 | 0.0848 (9) | 0.0506 (7) | 0.0505 (7) | 0.0070 (7) | 0.000 | 0.000 |
Br1 | 0.0365 (6) | 0.0461 (7) | 0.0479 (7) | −0.0009 (6) | 0.0008 (6) | −0.0023 (6) |
Br2 | 0.0369 (6) | 0.0463 (7) | 0.0481 (7) | 0.0018 (6) | −0.0007 (6) | 0.0041 (5) |
Br3 | 0.0771 (13) | 0.0603 (11) | 0.0456 (11) | 0.0103 (10) | 0.000 | 0.000 |
O1 | 0.026 (5) | 0.046 (6) | 0.066 (7) | 0.000 | 0.000 | 0.005 (5) |
O2 | 0.064 (8) | 0.137 (11) | 0.048 (7) | 0.033 (8) | 0.000 | 0.000 |
O3 | 0.036 (4) | 0.038 (4) | 0.062 (5) | 0.002 (4) | 0.009 (4) | −0.007 (3) |
O4 | 0.047 (5) | 0.067 (5) | 0.047 (5) | −0.016 (4) | −0.008 (3) | −0.011 (4) |
O5 | 0.062 (5) | 0.059 (5) | 0.069 (6) | 0.021 (4) | −0.045 (4) | −0.015 (4) |
O6 | 0.054 (5) | 0.051 (5) | 0.110 (7) | 0.006 (4) | 0.033 (5) | 0.036 (5) |
Eu1—O6i | 2.416 (7) | Cs1—Cs2iv | 5.2919 (18) |
Eu1—O6 | 2.416 (7) | Cs2—O2 | 3.499 (12) |
Eu1—O5 | 2.440 (6) | Cs2—O4v | 3.534 (7) |
Eu1—O5i | 2.440 (6) | Cs2—O4vi | 3.534 (7) |
Eu1—O4 | 2.479 (6) | Cs2—Br1ii | 3.6701 (13) |
Eu1—O4i | 2.479 (6) | Cs2—Br1 | 3.6701 (13) |
Eu1—O1 | 2.479 (9) | Cs2—Br2vii | 3.7121 (13) |
Eu1—O3i | 2.500 (6) | Cs2—Br2viii | 3.7121 (13) |
Eu1—O3 | 2.500 (6) | Cs2—O2ix | 3.738 (12) |
Cs1—O2 | 3.198 (11) | Cs2—Br3x | 3.981 (2) |
Cs1—Br1 | 3.6209 (13) | Cs2—Br3 | 4.145 (2) |
Cs1—Br1ii | 3.6209 (13) | Cs2—Cs1viii | 4.9029 (17) |
Cs1—Br2 | 3.6908 (13) | Br2—Cs2iii | 3.7121 (13) |
Cs1—Br2ii | 3.6908 (13) | Br3—Cs1viii | 3.703 (2) |
Cs1—Br3 | 3.696 (2) | Br3—Cs2xi | 3.981 (2) |
Cs1—Br3iii | 3.703 (2) | O2—Cs2iv | 3.738 (12) |
Cs1—Cs2 | 4.5899 (16) | O4—Cs2v | 3.534 (7) |
Cs1—Cs2iii | 4.9029 (17) | ||
O6i—Eu1—O6 | 134.3 (3) | Cs2iii—Cs1—Cs2iv | 104.18 (3) |
O6i—Eu1—O5 | 136.9 (2) | O2—Cs2—O4v | 68.60 (15) |
O6—Eu1—O5 | 79.1 (3) | O2—Cs2—O4vi | 68.60 (15) |
O6i—Eu1—O5i | 79.1 (3) | O4v—Cs2—O4vi | 102.7 (2) |
O6—Eu1—O5i | 136.9 (2) | O2—Cs2—Br1ii | 60.57 (9) |
O5—Eu1—O5i | 91.7 (4) | O4v—Cs2—Br1ii | 128.92 (12) |
O6i—Eu1—O4 | 79.2 (2) | O4vi—Cs2—Br1ii | 54.94 (11) |
O6—Eu1—O4 | 86.1 (3) | O2—Cs2—Br1 | 60.57 (9) |
O5—Eu1—O4 | 138.5 (2) | O4v—Cs2—Br1 | 54.94 (11) |
O5i—Eu1—O4 | 73.2 (2) | O4vi—Cs2—Br1 | 128.92 (12) |
O6i—Eu1—O4i | 86.1 (3) | Br1ii—Cs2—Br1 | 100.73 (5) |
O6—Eu1—O4i | 79.2 (2) | O2—Cs2—Br2vii | 137.79 (4) |
O5—Eu1—O4i | 73.2 (2) | O4v—Cs2—Br2vii | 80.09 (11) |
O5i—Eu1—O4i | 138.5 (2) | O4vi—Cs2—Br2vii | 148.67 (12) |
O4—Eu1—O4i | 141.4 (3) | Br1ii—Cs2—Br2vii | 144.43 (4) |
O6i—Eu1—O1 | 67.13 (17) | Br1—Cs2—Br2vii | 78.53 (3) |
O6—Eu1—O1 | 67.13 (17) | O2—Cs2—Br2viii | 137.79 (4) |
O5—Eu1—O1 | 134.13 (19) | O4v—Cs2—Br2viii | 148.67 (12) |
O5i—Eu1—O1 | 134.13 (19) | O4vi—Cs2—Br2viii | 80.09 (11) |
O4—Eu1—O1 | 70.70 (15) | Br1ii—Cs2—Br2viii | 78.53 (3) |
O4i—Eu1—O1 | 70.70 (15) | Br1—Cs2—Br2viii | 144.43 (4) |
O6i—Eu1—O3i | 67.1 (2) | Br2vii—Cs2—Br2viii | 82.17 (4) |
O6—Eu1—O3i | 142.0 (3) | O2—Cs2—O2ix | 151.24 (4) |
O5—Eu1—O3i | 70.5 (2) | O4v—Cs2—O2ix | 94.35 (16) |
O5i—Eu1—O3i | 67.7 (2) | O4vi—Cs2—O2ix | 94.35 (16) |
O4—Eu1—O3i | 131.9 (2) | Br1ii—Cs2—O2ix | 128.79 (3) |
O4i—Eu1—O3i | 70.8 (2) | Br1—Cs2—O2ix | 128.79 (3) |
O1—Eu1—O3i | 120.82 (14) | Br2vii—Cs2—O2ix | 54.39 (10) |
O6i—Eu1—O3 | 142.0 (3) | Br2viii—Cs2—O2ix | 54.39 (10) |
O6—Eu1—O3 | 67.1 (2) | O2—Cs2—Br3x | 70.28 (18) |
O5—Eu1—O3 | 67.7 (2) | O4v—Cs2—Br3x | 53.09 (11) |
O5i—Eu1—O3 | 70.5 (2) | O4vi—Cs2—Br3x | 53.09 (11) |
O4—Eu1—O3 | 70.8 (2) | Br1ii—Cs2—Br3x | 102.54 (3) |
O4i—Eu1—O3 | 131.9 (2) | Br1—Cs2—Br3x | 102.54 (3) |
O1—Eu1—O3 | 120.82 (14) | Br2vii—Cs2—Br3x | 112.41 (3) |
O3i—Eu1—O3 | 118.4 (3) | Br2viii—Cs2—Br3x | 112.41 (3) |
O2—Cs1—Br1 | 63.74 (11) | O2ix—Cs2—Br3x | 80.95 (17) |
O2—Cs1—Br1ii | 63.74 (11) | O2—Cs2—Br3 | 93.81 (18) |
Br1—Cs1—Br1ii | 102.63 (4) | O4v—Cs2—Br3 | 122.02 (11) |
O2—Cs1—Br2 | 138.53 (2) | O4vi—Cs2—Br3 | 122.02 (11) |
Br1—Cs1—Br2 | 149.97 (4) | Br1ii—Cs2—Br3 | 68.09 (3) |
Br1ii—Cs1—Br2 | 80.44 (3) | Br1—Cs2—Br3 | 68.09 (3) |
O2—Cs1—Br2ii | 138.53 (2) | Br2vii—Cs2—Br3 | 79.14 (3) |
Br1—Cs1—Br2ii | 80.44 (3) | Br2viii—Cs2—Br3 | 79.14 (3) |
Br1ii—Cs1—Br2ii | 149.97 (4) | O2ix—Cs2—Br3 | 114.96 (17) |
Br2—Cs1—Br2ii | 82.75 (4) | Br3x—Cs2—Br3 | 164.09 (6) |
O2—Cs1—Br3 | 108.4 (2) | O2—Cs2—Cs1 | 44.06 (18) |
Br1—Cs1—Br3 | 73.78 (3) | O4v—Cs2—Cs1 | 95.19 (11) |
Br1ii—Cs1—Br3 | 73.78 (3) | O4vi—Cs2—Cs1 | 95.19 (11) |
Br2—Cs1—Br3 | 78.64 (3) | Br1ii—Cs2—Cs1 | 50.51 (2) |
Br2ii—Cs1—Br3 | 78.64 (3) | Br1—Cs2—Cs1 | 50.51 (2) |
O2—Cs1—Br3iii | 92.9 (2) | Br2vii—Cs2—Cs1 | 115.81 (3) |
Br1—Cs1—Br3iii | 117.60 (3) | Br2viii—Cs2—Cs1 | 115.81 (3) |
Br1ii—Cs1—Br3iii | 117.60 (3) | O2ix—Cs2—Cs1 | 164.71 (17) |
Br2—Cs1—Br3iii | 85.45 (3) | Br3x—Cs2—Cs1 | 114.34 (4) |
Br2ii—Cs1—Br3iii | 85.45 (3) | Br3—Cs2—Cs1 | 49.75 (3) |
Br3—Cs1—Br3iii | 158.71 (3) | O2—Cs2—Cs1viii | 141.21 (18) |
O2—Cs1—Cs2 | 49.5 (2) | O4v—Cs2—Cs1viii | 127.02 (11) |
Br1—Cs1—Cs2 | 51.46 (2) | O4vi—Cs2—Cs1viii | 127.02 (11) |
Br1ii—Cs1—Cs2 | 51.46 (2) | Br1ii—Cs2—Cs1viii | 97.37 (3) |
Br2—Cs1—Cs2 | 121.18 (3) | Br1—Cs2—Cs1viii | 97.37 (3) |
Br2ii—Cs1—Cs2 | 121.18 (3) | Br2vii—Cs2—Cs1viii | 48.34 (2) |
Br3—Cs1—Cs2 | 58.85 (4) | Br2viii—Cs2—Cs1viii | 48.34 (2) |
Br3iii—Cs1—Cs2 | 142.44 (4) | O2ix—Cs2—Cs1viii | 67.55 (17) |
O2—Cs1—Cs2iii | 148.4 (2) | Br3x—Cs2—Cs1viii | 148.50 (4) |
Br1—Cs1—Cs2iii | 127.46 (2) | Br3—Cs2—Cs1viii | 47.41 (3) |
Br1ii—Cs1—Cs2iii | 127.46 (2) | Cs1—Cs2—Cs1viii | 97.16 (3) |
Br2—Cs1—Cs2iii | 48.71 (2) | Cs1—Br1—Cs2 | 78.03 (3) |
Br2ii—Cs1—Cs2iii | 48.71 (2) | Cs1—Br2—Cs2iii | 82.95 (3) |
Br3—Cs1—Cs2iii | 103.22 (4) | Cs1—Br3—Cs1viii | 148.50 (6) |
Br3iii—Cs1—Cs2iii | 55.49 (4) | Cs1—Br3—Cs2xi | 124.51 (5) |
Cs2—Cs1—Cs2iii | 162.07 (3) | Cs1viii—Br3—Cs2xi | 86.98 (4) |
O2—Cs1—Cs2iv | 44.2 (2) | Cs1—Br3—Cs2 | 71.40 (4) |
Br1—Cs1—Cs2iv | 89.47 (3) | Cs1viii—Br3—Cs2 | 77.10 (4) |
Br1ii—Cs1—Cs2iv | 89.47 (3) | Cs2xi—Br3—Cs2 | 164.09 (6) |
Br2—Cs1—Cs2iv | 120.54 (3) | Cs1—O2—Cs2 | 86.4 (2) |
Br2ii—Cs1—Cs2iv | 120.54 (3) | Cs1—O2—Cs2iv | 99.1 (3) |
Br3—Cs1—Cs2iv | 152.60 (4) | Cs2—O2—Cs2iv | 174.4 (3) |
Br3iii—Cs1—Cs2iv | 48.69 (3) | Eu1—O4—Cs2v | 139.5 (3) |
Cs2—Cs1—Cs2iv | 93.75 (3) | ||
Br1—Cs1—Cs2—O2 | −86.33 (3) | Cs1viii—Cs2—Br1—Cs1 | −93.22 (3) |
Br1ii—Cs1—Cs2—O2 | 86.33 (3) | O2—Cs1—Br2—Cs2iii | −135.9 (3) |
Br2—Cs1—Cs2—O2 | 129.41 (3) | Br1—Cs1—Br2—Cs2iii | 95.63 (6) |
Br2ii—Cs1—Cs2—O2 | −129.41 (3) | Br1ii—Cs1—Br2—Cs2iii | −165.65 (3) |
Br3—Cs1—Cs2—O2 | 180.0 | Br2ii—Cs1—Br2—Cs2iii | 39.33 (3) |
Br3iii—Cs1—Cs2—O2 | 0.0 | Br3—Cs1—Br2—Cs2iii | 119.13 (3) |
Cs2iii—Cs1—Cs2—O2 | 180.0 | Br3iii—Cs1—Br2—Cs2iii | −46.65 (3) |
Cs2iv—Cs1—Cs2—O2 | 0.0 | Cs2—Cs1—Br2—Cs2iii | 161.54 (3) |
O2—Cs1—Cs2—O4v | 51.63 (11) | Cs2iv—Cs1—Br2—Cs2iii | −81.98 (3) |
Br1—Cs1—Cs2—O4v | −34.70 (11) | O2—Cs1—Br3—Cs1viii | 0.0 |
Br1ii—Cs1—Cs2—O4v | 137.96 (12) | Br1—Cs1—Br3—Cs1viii | −54.39 (2) |
Br2—Cs1—Cs2—O4v | −178.96 (11) | Br1ii—Cs1—Br3—Cs1viii | 54.39 (2) |
Br2ii—Cs1—Cs2—O4v | −77.78 (12) | Br2—Cs1—Br3—Cs1viii | 137.609 (19) |
Br3—Cs1—Cs2—O4v | −128.37 (11) | Br2ii—Cs1—Br3—Cs1viii | −137.609 (19) |
Br3iii—Cs1—Cs2—O4v | 51.63 (11) | Br3iii—Cs1—Br3—Cs1viii | 180.0 |
Cs2iii—Cs1—Cs2—O4v | −128.37 (11) | Cs2—Cs1—Br3—Cs1viii | 0.0 |
Cs2iv—Cs1—Cs2—O4v | 51.63 (11) | Cs2iii—Cs1—Br3—Cs1viii | 180.0 |
O2—Cs1—Cs2—O4vi | −51.63 (11) | Cs2iv—Cs1—Br3—Cs1viii | 0.0 |
Br1—Cs1—Cs2—O4vi | −137.96 (12) | O2—Cs1—Br3—Cs2xi | 180.0 |
Br1ii—Cs1—Cs2—O4vi | 34.70 (11) | Br1—Cs1—Br3—Cs2xi | 125.61 (2) |
Br2—Cs1—Cs2—O4vi | 77.78 (11) | Br1ii—Cs1—Br3—Cs2xi | −125.61 (2) |
Br2ii—Cs1—Cs2—O4vi | 178.96 (11) | Br2—Cs1—Br3—Cs2xi | −42.391 (19) |
Br3—Cs1—Cs2—O4vi | 128.37 (11) | Br2ii—Cs1—Br3—Cs2xi | 42.391 (19) |
Br3iii—Cs1—Cs2—O4vi | −51.63 (11) | Br3iii—Cs1—Br3—Cs2xi | 0.0 |
Cs2iii—Cs1—Cs2—O4vi | 128.37 (11) | Cs2—Cs1—Br3—Cs2xi | 180.0 |
Cs2iv—Cs1—Cs2—O4vi | −51.63 (11) | Cs2iii—Cs1—Br3—Cs2xi | 0.0 |
O2—Cs1—Cs2—Br1ii | −86.33 (3) | Cs2iv—Cs1—Br3—Cs2xi | 180.0 |
Br1—Cs1—Cs2—Br1ii | −172.66 (6) | O2—Cs1—Br3—Cs2 | 0.0 |
Br2—Cs1—Cs2—Br1ii | 43.08 (4) | Br1—Cs1—Br3—Cs2 | −54.39 (2) |
Br2ii—Cs1—Cs2—Br1ii | 144.26 (4) | Br1ii—Cs1—Br3—Cs2 | 54.39 (2) |
Br3—Cs1—Cs2—Br1ii | 93.67 (3) | Br2—Cs1—Br3—Cs2 | 137.609 (19) |
Br3iii—Cs1—Cs2—Br1ii | −86.33 (3) | Br2ii—Cs1—Br3—Cs2 | −137.609 (19) |
Cs2iii—Cs1—Cs2—Br1ii | 93.67 (3) | Br3iii—Cs1—Br3—Cs2 | 180.0 |
Cs2iv—Cs1—Cs2—Br1ii | −86.33 (3) | Cs2iii—Cs1—Br3—Cs2 | 180.0 |
O2—Cs1—Cs2—Br1 | 86.33 (3) | Cs2iv—Cs1—Br3—Cs2 | 0.0 |
Br1ii—Cs1—Cs2—Br1 | 172.66 (6) | O2—Cs2—Br3—Cs1 | 0.0 |
Br2—Cs1—Cs2—Br1 | −144.26 (4) | O4v—Cs2—Br3—Cs1 | 67.06 (13) |
Br2ii—Cs1—Cs2—Br1 | −43.08 (4) | O4vi—Cs2—Br3—Cs1 | −67.06 (13) |
Br3—Cs1—Cs2—Br1 | −93.67 (3) | Br1ii—Cs2—Br3—Cs1 | −56.11 (2) |
Br3iii—Cs1—Cs2—Br1 | 86.33 (3) | Br1—Cs2—Br3—Cs1 | 56.11 (2) |
Cs2iii—Cs1—Cs2—Br1 | −93.67 (3) | Br2vii—Cs2—Br3—Cs1 | 138.00 (2) |
Cs2iv—Cs1—Cs2—Br1 | 86.33 (3) | Br2viii—Cs2—Br3—Cs1 | −138.00 (2) |
O2—Cs1—Cs2—Br2vii | 133.11 (3) | O2ix—Cs2—Br3—Cs1 | 180.0 |
Br1—Cs1—Cs2—Br2vii | 46.79 (4) | Br3x—Cs2—Br3—Cs1 | 0.0 |
Br1ii—Cs1—Cs2—Br2vii | −140.56 (4) | Cs1viii—Cs2—Br3—Cs1 | 180.0 |
Br2—Cs1—Cs2—Br2vii | −97.47 (4) | O2—Cs2—Br3—Cs1viii | 180.0 |
Br2ii—Cs1—Cs2—Br2vii | 3.70 (4) | O4v—Cs2—Br3—Cs1viii | −112.94 (13) |
Br3—Cs1—Cs2—Br2vii | −46.89 (3) | O4vi—Cs2—Br3—Cs1viii | 112.94 (13) |
Br3iii—Cs1—Cs2—Br2vii | 133.11 (3) | Br1ii—Cs2—Br3—Cs1viii | 123.89 (2) |
Cs2iii—Cs1—Cs2—Br2vii | −46.89 (3) | Br1—Cs2—Br3—Cs1viii | −123.89 (2) |
Cs2iv—Cs1—Cs2—Br2vii | 133.11 (3) | Br2vii—Cs2—Br3—Cs1viii | −42.00 (2) |
O2—Cs1—Cs2—Br2viii | −133.11 (3) | Br2viii—Cs2—Br3—Cs1viii | 42.00 (2) |
Br1—Cs1—Cs2—Br2viii | 140.56 (4) | O2ix—Cs2—Br3—Cs1viii | 0.0 |
Br1ii—Cs1—Cs2—Br2viii | −46.79 (4) | Br3x—Cs2—Br3—Cs1viii | 180.0 |
Br2—Cs1—Cs2—Br2viii | −3.70 (4) | Cs1—Cs2—Br3—Cs1viii | 180.0 |
Br2ii—Cs1—Cs2—Br2viii | 97.47 (4) | O2—Cs2—Br3—Cs2xi | 180.0 |
Br3—Cs1—Cs2—Br2viii | 46.89 (3) | O4v—Cs2—Br3—Cs2xi | −112.94 (13) |
Br3iii—Cs1—Cs2—Br2viii | −133.11 (3) | O4vi—Cs2—Br3—Cs2xi | 112.94 (13) |
Cs2iii—Cs1—Cs2—Br2viii | 46.89 (3) | Br1ii—Cs2—Br3—Cs2xi | 123.89 (2) |
Cs2iv—Cs1—Cs2—Br2viii | −133.11 (3) | Br1—Cs2—Br3—Cs2xi | −123.89 (2) |
O2—Cs1—Cs2—O2ix | 180.0 | Br2vii—Cs2—Br3—Cs2xi | −42.00 (2) |
Br1—Cs1—Cs2—O2ix | 93.67 (3) | Br2viii—Cs2—Br3—Cs2xi | 42.00 (2) |
Br1ii—Cs1—Cs2—O2ix | −93.67 (3) | O2ix—Cs2—Br3—Cs2xi | 0.0 |
Br2—Cs1—Cs2—O2ix | −50.59 (3) | Br3x—Cs2—Br3—Cs2xi | 180.0 |
Br2ii—Cs1—Cs2—O2ix | 50.59 (3) | Cs1—Cs2—Br3—Cs2xi | 180.0 |
Br3—Cs1—Cs2—O2ix | 0.0 | Cs1viii—Cs2—Br3—Cs2xi | 0.0 |
Br3iii—Cs1—Cs2—O2ix | 180.0 | Br1—Cs1—O2—Cs2 | 60.51 (10) |
Cs2iii—Cs1—Cs2—O2ix | 0.0 | Br1ii—Cs1—O2—Cs2 | −60.51 (10) |
Cs2iv—Cs1—Cs2—O2ix | 180.0 | Br2—Cs1—O2—Cs2 | −93.6 (3) |
O2—Cs1—Cs2—Br3x | 0.0 | Br2ii—Cs1—O2—Cs2 | 93.6 (3) |
Br1—Cs1—Cs2—Br3x | −86.33 (3) | Br3—Cs1—O2—Cs2 | 0.0 |
Br1ii—Cs1—Cs2—Br3x | 86.33 (3) | Br3iii—Cs1—O2—Cs2 | 180.0 |
Br2—Cs1—Cs2—Br3x | 129.41 (3) | Cs2iii—Cs1—O2—Cs2 | 180.0 |
Br2ii—Cs1—Cs2—Br3x | −129.41 (3) | Cs2iv—Cs1—O2—Cs2 | 180.0 |
Br3—Cs1—Cs2—Br3x | 180.0 | Br1—Cs1—O2—Cs2iv | −119.49 (10) |
Br3iii—Cs1—Cs2—Br3x | 0.0 | Br1ii—Cs1—O2—Cs2iv | 119.49 (10) |
Cs2iii—Cs1—Cs2—Br3x | 180.0 | Br2—Cs1—O2—Cs2iv | 86.4 (3) |
Cs2iv—Cs1—Cs2—Br3x | 0.0 | Br2ii—Cs1—O2—Cs2iv | −86.4 (3) |
O2—Cs1—Cs2—Br3 | 180.0 | Br3—Cs1—O2—Cs2iv | 180.0 |
Br1—Cs1—Cs2—Br3 | 93.67 (3) | Br3iii—Cs1—O2—Cs2iv | 0.0 |
Br1ii—Cs1—Cs2—Br3 | −93.67 (3) | Cs2—Cs1—O2—Cs2iv | 180.0 |
Br2—Cs1—Cs2—Br3 | −50.59 (3) | Cs2iii—Cs1—O2—Cs2iv | 0.0 |
Br2ii—Cs1—Cs2—Br3 | 50.59 (3) | O4v—Cs2—O2—Cs1 | −123.00 (13) |
Br3iii—Cs1—Cs2—Br3 | 180.0 | O4vi—Cs2—O2—Cs1 | 123.00 (13) |
Cs2iii—Cs1—Cs2—Br3 | 0.0 | Br1ii—Cs2—O2—Cs1 | 62.16 (9) |
Cs2iv—Cs1—Cs2—Br3 | 180.0 | Br1—Cs2—O2—Cs1 | −62.16 (9) |
O2—Cs1—Cs2—Cs1viii | 180.0 | Br2vii—Cs2—O2—Cs1 | −78.0 (2) |
Br1—Cs1—Cs2—Cs1viii | 93.67 (3) | Br2viii—Cs2—O2—Cs1 | 78.0 (2) |
Br1ii—Cs1—Cs2—Cs1viii | −93.67 (3) | O2ix—Cs2—O2—Cs1 | 180.0 |
Br2—Cs1—Cs2—Cs1viii | −50.59 (3) | Br3x—Cs2—O2—Cs1 | 180.0 |
Br2ii—Cs1—Cs2—Cs1viii | 50.59 (3) | Br3—Cs2—O2—Cs1 | 0.0 |
Br3—Cs1—Cs2—Cs1viii | 0.0 | Cs1viii—Cs2—O2—Cs1 | 0.0 |
Br3iii—Cs1—Cs2—Cs1viii | 180.0 | O4v—Cs2—O2—Cs2iv | 57.00 (13) |
Cs2iii—Cs1—Cs2—Cs1viii | 0.0 | O4vi—Cs2—O2—Cs2iv | −57.00 (13) |
Cs2iv—Cs1—Cs2—Cs1viii | 180.0 | Br1ii—Cs2—O2—Cs2iv | −117.84 (9) |
O2—Cs1—Br1—Cs2 | −57.8 (2) | Br1—Cs2—O2—Cs2iv | 117.84 (9) |
Br1ii—Cs1—Br1—Cs2 | −5.88 (4) | Br2vii—Cs2—O2—Cs2iv | 102.0 (2) |
Br2—Cs1—Br1—Cs2 | 86.84 (7) | Br2viii—Cs2—O2—Cs2iv | −102.0 (2) |
Br2ii—Cs1—Br1—Cs2 | 143.66 (3) | O2ix—Cs2—O2—Cs2iv | 0.0 |
Br3—Cs1—Br1—Cs2 | 62.81 (4) | Br3x—Cs2—O2—Cs2iv | 0.0 |
Br3iii—Cs1—Br1—Cs2 | −136.65 (4) | Br3—Cs2—O2—Cs2iv | 180.0 |
Cs2iii—Cs1—Br1—Cs2 | 157.23 (4) | Cs1—Cs2—O2—Cs2iv | 180.0 |
Cs2iv—Cs1—Br1—Cs2 | −95.22 (2) | Cs1viii—Cs2—O2—Cs2iv | 180.0 |
O2—Cs2—Br1—Cs1 | 52.83 (18) | O6i—Eu1—O4—Cs2v | −10.7 (4) |
O4v—Cs2—Br1—Cs1 | 136.17 (14) | O6—Eu1—O4—Cs2v | 125.8 (4) |
O4vi—Cs2—Br1—Cs1 | 59.01 (15) | O5—Eu1—O4—Cs2v | −165.5 (3) |
Br1ii—Cs2—Br1—Cs1 | 5.76 (4) | O5i—Eu1—O4—Cs2v | −92.5 (4) |
Br2vii—Cs2—Br1—Cs1 | −137.97 (4) | O4i—Eu1—O4—Cs2v | 58.7 (3) |
Br2viii—Cs2—Br1—Cs1 | −79.48 (6) | O1—Eu1—O4—Cs2v | 58.7 (3) |
O2ix—Cs2—Br1—Cs1 | −160.3 (2) | O3i—Eu1—O4—Cs2v | −55.9 (5) |
Br3x—Cs2—Br1—Cs1 | 111.34 (4) | O3—Eu1—O4—Cs2v | −167.2 (4) |
Br3—Cs2—Br1—Cs1 | −55.18 (3) |
Symmetry codes: (i) x, −y+1/2, −z; (ii) x, y, −z+1/2; (iii) −x+1, y+1/2, z; (iv) −x, y+1/2, z; (v) −x, −y, −z; (vi) −x, −y, z+1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) −x+1, y−1/2, z; (ix) −x, y−1/2, z; (x) x−1, y, z; (xi) x+1, y, z. |
Experimental details
(k4mxp) | (k1masc) | |
Crystal data | ||
Chemical formula | Br3CsEu | H20Br5Cs2EuO10 |
Mr | 524.60 | 997.49 |
Crystal system, space group | Orthorhombic, Pbnm | Orthorhombic, Pbcm |
Temperature (K) | 299 | 299 |
a, b, c (Å) | 8.242 (2), 8.3027 (18), 11.785 (2) | 8.047 (2), 13.998 (3), 19.558 (2) |
V (Å3) | 806.5 (3) | 2203.1 (8) |
Z | 4 | 4 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 26.97 | 15.20 |
Crystal size (mm) | 0.05 × 0.04 × 0.03 | 0.07 × 0.05 × 0.05 |
Data collection | ||
Diffractometer | Oxford Diffraction Xcalibur (TM) diffractometer | Oxford Diffraction Xcalibur (TM) diffractometer |
Absorption correction | Multi-scan | Multi-scan |
Tmin, Tmax | 0.244, 0.532 | 0.456, 0.610 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 2878, 1051, 421 | 9144, 2488, 1231 |
Rint | 0.091 | 0.075 |
(sin θ/λ)max (Å−1) | 0.701 | 0.653 |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | 0.039, 0.092, 0.83 | 0.054, 0.098, 0.93 |
No. of reflections | 1051 | 2488 |
No. of parameters | 28 | 89 |
H-atom treatment | – | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 2.08, −1.57 | 1.42, −1.07 |
Computer programs: SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997).