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Dirubidium hexaaquacopper(II bis(sulfate), Rb2[Cu(H2O)6](SO4)2, is characterized by a <Cu-O> distance of 2.098 (136) Å. The Cu(H2O)6 octahedron is strongly distorted because of the Jahn-Teller effect. Rb is eightfold-coordinated by six O atoms and two water molecules with an <Rb-O> distance of 3.055 (74) Å.
Supporting information
Key indicators
- Powder X-ray study
- T = 298 K
- R factor = 0.000
- wR factor = 0.000
- Data-to-parameter ratio = 0.0
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
Data collection: DiffracPlus (Reference???; program(s) used to refine structure: GSAS (Larson & Von Dreele, 1985); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2006).
Dirubidium hexaaquacopper bis(sulfate)
top
Crystal data top
Rb2[Cu(H2O)6](SO4)2 | F(000) = 518.0 |
Mr = 534.68 | Non-standard setting of space group P 21/c to adhere to reference data
of other Tutton's salts. |
Monoclinic, P21/a | Dx = 2.585 Mg m−3 |
Hall symbol: -P 2yab | Cu Kα radiation, λ = 1.541789 Å |
a = 9.25625 (5) Å | µ = 14.34 mm−1 |
b = 12.36268 (6) Å | T = 298 K |
c = 6.22496 (3) Å | Particle morphology: platy |
β = 105.3090 (4)° | light blue |
V = 687.06 (1) Å3 | Specimen preparation: Prepared at 298 K and 100 kPa |
Z = 2 | |
Data collection top
Bruker AXS D8Advance diffractometer | Data collection mode: transmission |
Radiation source: sealed x-ray tube | Scan method: step |
None monochromator | Absorption correction: for a cylinder mounted on the φ axis GSAS Absorption/surface roughness correction: function number 0;
Debye-Scherrer absorption correction;
Term (= MU.r/wave) = 1.1000;
Correction is not refined. |
Specimen mounting: 0.3 mm diameter borosilicate glass capillary | Tmin = 0.072, Tmax = 0.172 |
Refinement top
Refinement on Inet | Profile function: CW Profile function number 3 with 19 terms;
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D. E. Cox & J. B. Hastings (1987). J. Appl. Cryst. 20, 79–83.
Asymmetry correction of L. W. Finger, D. E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst. 27, 892–900.
#1(GU) = 2.11(7) #2(GV) = -1.6(1) #3(GW) = 8.3(3)
#5(LX) = 1.5(1) #6(LY) = 4.5(3) #7(S/L) = 0.0260(2)
#8(H/L) = 0.0260(2) #10(shft)= 3.05(2) |
Least-squares matrix: full | 118 parameters |
Rp = 0.024 | 31 restraints |
Rwp = 0.034 | Only H-atom coordinates refined |
Rexp = 0.014 | w = 1/[Yi] |
RBragg = 0.042 | (Δ/σ)max = 0.01 |
R(F2) = 0.04184 | Background function: GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
1: 4848.78 2: -3370.26 3: 3369.18 4: -1730.98
5: 1180.52 6: -606.962 7: 257.589 8: -235.447
9: 397.395 10: -390.330 11: 306.775 12: -239.054
13: 137.366 14: 46.8880 15: -123.343 16: 134.266
17: -103.212 18: 62.5339 19: 35.6429 20: -67.9981
21: 62.8970 22: -60.4859 23: 80.2285 24: -46.5331
25: 15.1864 26: 46.5066 27: -34.4399 28: 28.7016
29: 8.24886 30: -17.8542 31: 51.1409 32: -38.5608
33: 34.0819 34: -1.72982 35: -1.94451 36: 20.8466 |
Excluded region(s): none | Preferred orientation correction: spherical harmonics |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu1 | 0.0 | 0.0 | 0.0 | 0.0166 (5)* | |
S1 | 0.3893 (2) | 0.14000 (17) | 0.7288 (3) | 0.0177 (6)* | |
O1 | 0.4031 (4) | 0.2374 (3) | 0.5962 (6) | 0.0142 (14)* | |
O2 | 0.5256 (4) | 0.0746 (3) | 0.7627 (7) | 0.0204 (16)* | |
O3 | 0.2607 (4) | 0.0756 (3) | 0.6011 (7) | 0.0278 (18)* | |
O4 | 0.3636 (5) | 0.1714 (3) | 0.9427 (5) | 0.0184 (16)* | |
O5 | 0.1540 (4) | 0.1110 (4) | 0.1601 (9) | 0.0208 (15)* | |
O6 | −0.1874 (4) | 0.1152 (4) | 0.0274 (8) | 0.0111 (14)* | |
Rb1 | 0.11827 (9) | 0.35027 (9) | 0.34744 (14) | 0.0247 (3)* | |
O7 | −0.0012 (6) | −0.0642 (4) | 0.2891 (7) | 0.0116 (14)* | |
H1 | 0.226 (4) | 0.086 (4) | 0.296 (4) | 0.04* | |
H2 | 0.208 (4) | 0.143 (4) | 0.067 (6) | 0.04* | |
H3 | −0.283 (3) | 0.107 (4) | −0.082 (8) | 0.04* | |
H4 | −0.130 (4) | 0.177 (2) | −0.005 (10) | 0.04* | |
H5 | −0.076 (4) | −0.066 (4) | 0.369 (8) | 0.04* | |
H6 | 0.004 (6) | −0.1426 (16) | 0.248 (6) | 0.04* | |
Geometric parameters (Å, º) top
Cu1—O5 | 2.039 (4) | O4—S1 | 1.466 (2) |
Cu1—O5i | 2.039 (4) | O4—Rb1iv | 2.973 (4) |
Cu1—O6 | 2.285 (4) | O5—Cu1 | 2.039 (4) |
Cu1—O6i | 2.285 (4) | O5—Rb1 | 3.229 (5) |
Cu1—O7 | 1.969 (4) | O6—Cu1 | 2.285 (4) |
Cu1—O7i | 1.969 (4) | O6—Rb1v | 3.046 (4) |
S1—O1 | 1.484 (2) | Rb1—S1 | 3.942 (2) |
S1—O2 | 1.466 (2) | Rb1—S1vi | 3.611 (2) |
S1—O3 | 1.477 (2) | Rb1—S1vii | 3.877 (2) |
S1—O4 | 1.466 (2) | Rb1—S1v | 3.577 (2) |
S1—Rb1 | 3.942 (2) | Rb1—O1 | 3.024 (4) |
S1—Rb1ii | 3.611 (2) | Rb1—O1v | 3.027 (4) |
S1—Rb1iii | 3.577 (2) | Rb1—O2vi | 3.075 (4) |
S1—Rb1iv | 3.877 (2) | Rb1—O2vii | 3.633 (4) |
O1—S1 | 1.484 (2) | Rb1—O2v | 3.074 (4) |
O1—Rb1 | 3.024 (4) | Rb1—O3 | 3.829 (4) |
O1—Rb1iii | 3.027 (4) | Rb1—O3vi | 2.988 (4) |
O2—S1 | 1.466 (2) | Rb1—O4vii | 2.973 (4) |
O2—Rb1ii | 3.075 (4) | Rb1—O5 | 3.229 (5) |
O2—Rb1iii | 3.074 (4) | Rb1—O6iii | 3.046 (4) |
O2—Rb1iv | 3.633 (4) | Rb1—O7vi | 3.817 (5) |
O3—S1 | 1.477 (2) | O7—Cu1 | 1.969 (4) |
O3—Rb1 | 3.829 (4) | O7—Rb1ii | 3.817 (5) |
O3—Rb1ii | 2.988 (4) | | |
| | | |
O5—Cu1—O5i | 180.0 | S1v—Rb1—O2v | 23.97 (4) |
O5—Cu1—O7 | 89.8 (2) | S1v—Rb1—O3vi | 99.69 (10) |
O5—Cu1—O7i | 90.2 (2) | S1v—Rb1—O4vii | 95.12 (7) |
O5i—Cu1—O7 | 90.2 (2) | S1v—Rb1—O5 | 113.93 (10) |
O5i—Cu1—O7i | 89.8 (2) | S1v—Rb1—O6iii | 170.02 (9) |
O7—Cu1—O7i | 180.0 | S1v—Rb1—Rb1viii | 46.99 (4) |
O1—S1—O2 | 109.3 (2) | O1—Rb1—O1v | 100.09 (9) |
O1—S1—O3 | 108.3 (2) | O1—Rb1—O2vi | 142.99 (10) |
O1—S1—O4 | 110.4 (2) | O1—Rb1—O2v | 96.20 (11) |
O1—S1—Rb1ii | 137.13 (19) | O1—Rb1—O3vi | 97.13 (8) |
O1—S1—Rb1iii | 56.67 (17) | O1—Rb1—O4vii | 141.39 (13) |
O2—S1—O3 | 108.7 (3) | O1—Rb1—O5 | 66.62 (11) |
O2—S1—O4 | 110.8 (2) | O1—Rb1—O6iii | 79.27 (11) |
O2—S1—Rb1ii | 57.20 (19) | O1—Rb1—Rb1viii | 124.43 (9) |
O2—S1—Rb1iii | 58.40 (18) | O1v—Rb1—O2vi | 97.59 (10) |
O3—S1—O4 | 109.3 (2) | O1v—Rb1—O2v | 46.44 (7) |
O3—S1—Rb1ii | 53.85 (18) | O1v—Rb1—O3vi | 123.87 (10) |
O3—S1—Rb1iii | 101.27 (19) | O1v—Rb1—O4vii | 85.39 (9) |
O4—S1—Rb1ii | 112.34 (19) | O1v—Rb1—O5 | 90.05 (10) |
O4—S1—Rb1iii | 149.4 (2) | O1v—Rb1—O6iii | 165.11 (10) |
Rb1ii—S1—Rb1iii | 86.59 (5) | O1v—Rb1—Rb1viii | 69.67 (5) |
S1—O1—Rb1 | 117.9 (2) | O2vi—Rb1—O2v | 73.41 (14) |
S1—O1—Rb1iii | 99.16 (19) | O2vi—Rb1—O3vi | 46.45 (7) |
Rb1—O1—Rb1iii | 120.38 (13) | O2vi—Rb1—O4vii | 72.09 (10) |
S1—O2—Rb1ii | 99.2 (2) | O2vi—Rb1—O5 | 145.65 (12) |
S1—O2—Rb1iii | 97.64 (19) | O2vi—Rb1—O6iii | 91.36 (12) |
Rb1ii—O2—Rb1iii | 106.59 (14) | O2vi—Rb1—Rb1viii | 36.70 (8) |
S1—O3—Rb1ii | 102.6 (2) | O2v—Rb1—O3vi | 78.93 (11) |
S1—O4—Rb1iv | 117.6 (2) | O2v—Rb1—O4vii | 113.89 (10) |
Cu1—O5—Rb1 | 131.90 (19) | O2v—Rb1—O5 | 131.18 (12) |
S1vi—Rb1—S1v | 93.41 (5) | O2v—Rb1—O6iii | 148.38 (10) |
S1vi—Rb1—O1 | 120.61 (7) | O2v—Rb1—Rb1viii | 36.71 (9) |
S1vi—Rb1—O1v | 115.44 (6) | O3vi—Rb1—O4vii | 111.46 (10) |
S1vi—Rb1—O2vi | 23.63 (4) | O3vi—Rb1—O5 | 145.26 (12) |
S1vi—Rb1—O2v | 79.09 (9) | O3vi—Rb1—O6iii | 70.74 (11) |
S1vi—Rb1—O3vi | 23.52 (5) | O3vi—Rb1—Rb1viii | 56.67 (8) |
S1vi—Rb1—O4vii | 89.69 (9) | O4vii—Rb1—O5 | 75.24 (12) |
S1vi—Rb1—O5 | 149.50 (11) | O4vii—Rb1—O6iii | 86.07 (11) |
S1vi—Rb1—O6iii | 76.68 (9) | O4vii—Rb1—Rb1viii | 93.49 (8) |
S1vi—Rb1—Rb1viii | 46.42 (4) | O5—Rb1—O6iii | 75.97 (12) |
S1v—Rb1—O1 | 105.37 (8) | O5—Rb1—Rb1viii | 157.75 (8) |
S1v—Rb1—O1v | 24.18 (5) | O6iii—Rb1—Rb1viii | 123.08 (9) |
S1v—Rb1—O2vi | 79.63 (9) | | |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1/2, y−1/2, −z+1; (iii) x+1/2, −y+1/2, z; (iv) x+1/2, −y+1/2, z+1; (v) x−1/2, −y+1/2, z; (vi) −x+1/2, y+1/2, −z+1; (vii) x−1/2, −y+1/2, z−1; (viii) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H1···O3 | 0.98 (3) | 1.85 (4) | 2.696 (6) | 144 (3) |
O5—H2···O4ix | 0.95 (4) | 1.84 (4) | 2.746 (6) | 159 (3) |
O6—H3···O2x | 0.97 (4) | 1.84 (4) | 2.788 (6) | 166 (3) |
O6—H4···O4vii | 0.98 (3) | 1.90 (4) | 2.755 (6) | 144 (3) |
O7—H5···O3xi | 0.95 (4) | 1.77 (4) | 2.669 (6) | 156 (3) |
O7—H6···O1ii | 1.01 (2) | 1.83 (4) | 2.647 (6) | 133 (3) |
Symmetry codes: (ii) −x+1/2, y−1/2, −z+1; (vii) x−1/2, −y+1/2, z−1; (ix) x, y, z−1; (x) x−1, y, z−1; (xi) −x, −y, −z+1. |
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