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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807002656/fi2025sup1.cif
Contains datablocks global, I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S1600536807002656/fi2025Isup2.rtv
Contains datablock I

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

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Computing details top

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)2F(000) = 518.0
Mr = 534.68Non-standard setting of space group P 21/c to adhere to reference data of other Tutton's salts.
Monoclinic, P21/aDx = 2.585 Mg m3
Hall symbol: -P 2yabCu Kα radiation, λ = 1.541789 Å
a = 9.25625 (5) ŵ = 14.34 mm1
b = 12.36268 (6) ÅT = 298 K
c = 6.22496 (3) ÅParticle morphology: platy
β = 105.3090 (4)°light blue
V = 687.06 (1) Å3Specimen 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 tubeScan method: step
None monochromatorAbsorption 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 capillaryTmin = 0.072, Tmax = 0.172
Refinement top
Refinement on InetProfile 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: full118 parameters
Rp = 0.02431 restraints
Rwp = 0.034Only H-atom coordinates refined
Rexp = 0.014 w = 1/[Yi]
RBragg = 0.042(Δ/σ)max = 0.01
R(F2) = 0.04184Background 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): nonePreferred orientation correction: spherical harmonics
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.00.00.00.0166 (5)*
S10.3893 (2)0.14000 (17)0.7288 (3)0.0177 (6)*
O10.4031 (4)0.2374 (3)0.5962 (6)0.0142 (14)*
O20.5256 (4)0.0746 (3)0.7627 (7)0.0204 (16)*
O30.2607 (4)0.0756 (3)0.6011 (7)0.0278 (18)*
O40.3636 (5)0.1714 (3)0.9427 (5)0.0184 (16)*
O50.1540 (4)0.1110 (4)0.1601 (9)0.0208 (15)*
O60.1874 (4)0.1152 (4)0.0274 (8)0.0111 (14)*
Rb10.11827 (9)0.35027 (9)0.34744 (14)0.0247 (3)*
O70.0012 (6)0.0642 (4)0.2891 (7)0.0116 (14)*
H10.226 (4)0.086 (4)0.296 (4)0.04*
H20.208 (4)0.143 (4)0.067 (6)0.04*
H30.283 (3)0.107 (4)0.082 (8)0.04*
H40.130 (4)0.177 (2)0.005 (10)0.04*
H50.076 (4)0.066 (4)0.369 (8)0.04*
H60.004 (6)0.1426 (16)0.248 (6)0.04*
Geometric parameters (Å, º) top
Cu1—O52.039 (4)O4—S11.466 (2)
Cu1—O5i2.039 (4)O4—Rb1iv2.973 (4)
Cu1—O62.285 (4)O5—Cu12.039 (4)
Cu1—O6i2.285 (4)O5—Rb13.229 (5)
Cu1—O71.969 (4)O6—Cu12.285 (4)
Cu1—O7i1.969 (4)O6—Rb1v3.046 (4)
S1—O11.484 (2)Rb1—S13.942 (2)
S1—O21.466 (2)Rb1—S1vi3.611 (2)
S1—O31.477 (2)Rb1—S1vii3.877 (2)
S1—O41.466 (2)Rb1—S1v3.577 (2)
S1—Rb13.942 (2)Rb1—O13.024 (4)
S1—Rb1ii3.611 (2)Rb1—O1v3.027 (4)
S1—Rb1iii3.577 (2)Rb1—O2vi3.075 (4)
S1—Rb1iv3.877 (2)Rb1—O2vii3.633 (4)
O1—S11.484 (2)Rb1—O2v3.074 (4)
O1—Rb13.024 (4)Rb1—O33.829 (4)
O1—Rb1iii3.027 (4)Rb1—O3vi2.988 (4)
O2—S11.466 (2)Rb1—O4vii2.973 (4)
O2—Rb1ii3.075 (4)Rb1—O53.229 (5)
O2—Rb1iii3.074 (4)Rb1—O6iii3.046 (4)
O2—Rb1iv3.633 (4)Rb1—O7vi3.817 (5)
O3—S11.477 (2)O7—Cu11.969 (4)
O3—Rb13.829 (4)O7—Rb1ii3.817 (5)
O3—Rb1ii2.988 (4)
O5—Cu1—O5i180.0S1v—Rb1—O2v23.97 (4)
O5—Cu1—O789.8 (2)S1v—Rb1—O3vi99.69 (10)
O5—Cu1—O7i90.2 (2)S1v—Rb1—O4vii95.12 (7)
O5i—Cu1—O790.2 (2)S1v—Rb1—O5113.93 (10)
O5i—Cu1—O7i89.8 (2)S1v—Rb1—O6iii170.02 (9)
O7—Cu1—O7i180.0S1v—Rb1—Rb1viii46.99 (4)
O1—S1—O2109.3 (2)O1—Rb1—O1v100.09 (9)
O1—S1—O3108.3 (2)O1—Rb1—O2vi142.99 (10)
O1—S1—O4110.4 (2)O1—Rb1—O2v96.20 (11)
O1—S1—Rb1ii137.13 (19)O1—Rb1—O3vi97.13 (8)
O1—S1—Rb1iii56.67 (17)O1—Rb1—O4vii141.39 (13)
O2—S1—O3108.7 (3)O1—Rb1—O566.62 (11)
O2—S1—O4110.8 (2)O1—Rb1—O6iii79.27 (11)
O2—S1—Rb1ii57.20 (19)O1—Rb1—Rb1viii124.43 (9)
O2—S1—Rb1iii58.40 (18)O1v—Rb1—O2vi97.59 (10)
O3—S1—O4109.3 (2)O1v—Rb1—O2v46.44 (7)
O3—S1—Rb1ii53.85 (18)O1v—Rb1—O3vi123.87 (10)
O3—S1—Rb1iii101.27 (19)O1v—Rb1—O4vii85.39 (9)
O4—S1—Rb1ii112.34 (19)O1v—Rb1—O590.05 (10)
O4—S1—Rb1iii149.4 (2)O1v—Rb1—O6iii165.11 (10)
Rb1ii—S1—Rb1iii86.59 (5)O1v—Rb1—Rb1viii69.67 (5)
S1—O1—Rb1117.9 (2)O2vi—Rb1—O2v73.41 (14)
S1—O1—Rb1iii99.16 (19)O2vi—Rb1—O3vi46.45 (7)
Rb1—O1—Rb1iii120.38 (13)O2vi—Rb1—O4vii72.09 (10)
S1—O2—Rb1ii99.2 (2)O2vi—Rb1—O5145.65 (12)
S1—O2—Rb1iii97.64 (19)O2vi—Rb1—O6iii91.36 (12)
Rb1ii—O2—Rb1iii106.59 (14)O2vi—Rb1—Rb1viii36.70 (8)
S1—O3—Rb1ii102.6 (2)O2v—Rb1—O3vi78.93 (11)
S1—O4—Rb1iv117.6 (2)O2v—Rb1—O4vii113.89 (10)
Cu1—O5—Rb1131.90 (19)O2v—Rb1—O5131.18 (12)
S1vi—Rb1—S1v93.41 (5)O2v—Rb1—O6iii148.38 (10)
S1vi—Rb1—O1120.61 (7)O2v—Rb1—Rb1viii36.71 (9)
S1vi—Rb1—O1v115.44 (6)O3vi—Rb1—O4vii111.46 (10)
S1vi—Rb1—O2vi23.63 (4)O3vi—Rb1—O5145.26 (12)
S1vi—Rb1—O2v79.09 (9)O3vi—Rb1—O6iii70.74 (11)
S1vi—Rb1—O3vi23.52 (5)O3vi—Rb1—Rb1viii56.67 (8)
S1vi—Rb1—O4vii89.69 (9)O4vii—Rb1—O575.24 (12)
S1vi—Rb1—O5149.50 (11)O4vii—Rb1—O6iii86.07 (11)
S1vi—Rb1—O6iii76.68 (9)O4vii—Rb1—Rb1viii93.49 (8)
S1vi—Rb1—Rb1viii46.42 (4)O5—Rb1—O6iii75.97 (12)
S1v—Rb1—O1105.37 (8)O5—Rb1—Rb1viii157.75 (8)
S1v—Rb1—O1v24.18 (5)O6iii—Rb1—Rb1viii123.08 (9)
S1v—Rb1—O2vi79.63 (9)
Symmetry codes: (i) x, y, z; (ii) x+1/2, y1/2, z+1; (iii) x+1/2, y+1/2, z; (iv) x+1/2, y+1/2, z+1; (v) x1/2, y+1/2, z; (vi) x+1/2, y+1/2, z+1; (vii) x1/2, y+1/2, z1; (viii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H1···O30.98 (3)1.85 (4)2.696 (6)144 (3)
O5—H2···O4ix0.95 (4)1.84 (4)2.746 (6)159 (3)
O6—H3···O2x0.97 (4)1.84 (4)2.788 (6)166 (3)
O6—H4···O4vii0.98 (3)1.90 (4)2.755 (6)144 (3)
O7—H5···O3xi0.95 (4)1.77 (4)2.669 (6)156 (3)
O7—H6···O1ii1.01 (2)1.83 (4)2.647 (6)133 (3)
Symmetry codes: (ii) x+1/2, y1/2, z+1; (vii) x1/2, y+1/2, z1; (ix) x, y, z1; (x) x1, y, z1; (xi) x, y, z+1.
 

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