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The title compound has been hydro­thermally synthesized. The coordination environment of the CeIII atom consists of six sulfate groups and three OH groups. The crystal structure consists of an infinite three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805005179/br6182sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805005179/br6182Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](S-O) = 0.003 Å
  • R factor = 0.015
  • wR factor = 0.040
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

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Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 1999); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Cerium(III) hydroxide sulfate top
Crystal data top
Ce(OH)(SO4)F(000) = 460
Mr = 253.19Dx = 4.463 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 995 reflections
a = 4.5079 (13) Åθ = 3.1–27.0°
b = 12.556 (4) ŵ = 12.52 mm1
c = 7.135 (2) ÅT = 293 K
β = 111.094 (4)°Block, colourless
V = 376.8 (2) Å30.19 × 0.14 × 0.11 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD
diffractometer
820 independent reflections
Radiation source: fine-focus sealed tube795 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
ω scansθmax = 27.0°, θmin = 3.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 55
Tmin = 0.148, Tmax = 0.251k = 1616
3082 measured reflectionsl = 98
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)] = 0.015Hydrogen site location: difference Fourier map
wR(F2) = 0.040All H-atom parameters refined
S = 1.23 w = 1/[σ2(Fo2) + (0.0217P)2 + 0.2357P]
where P = (Fo2 + 2Fc2)/3
820 reflections(Δ/σ)max = 0.001
68 parametersΔρmax = 0.94 e Å3
0 restraintsΔρmin = 0.66 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
Ce10.65857 (4)0.934292 (13)0.80111 (2)0.00746 (9)
S10.90043 (17)0.85505 (6)0.38775 (11)0.00705 (16)
O10.9686 (6)0.9057 (2)0.2215 (4)0.0151 (5)
O21.1891 (5)0.83426 (19)0.5596 (3)0.0146 (5)
O30.6930 (6)0.92949 (17)0.4492 (4)0.0123 (5)
O40.7254 (6)0.75633 (19)0.3169 (3)0.0148 (5)
O50.7375 (6)1.0856 (2)1.0379 (4)0.0104 (5)
H50.710 (10)1.141 (4)0.991 (6)0.016 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce10.00588 (12)0.00625 (13)0.00909 (13)0.00077 (5)0.00130 (8)0.00081 (5)
S10.0055 (3)0.0055 (4)0.0092 (3)0.0001 (3)0.0014 (3)0.0000 (3)
O10.0155 (12)0.0152 (11)0.0153 (12)0.0025 (10)0.0066 (10)0.0020 (10)
O20.0089 (11)0.0141 (12)0.0152 (12)0.0007 (9)0.0024 (9)0.0016 (9)
O30.0117 (12)0.0100 (12)0.0164 (13)0.0029 (8)0.0067 (10)0.0015 (8)
O40.0128 (11)0.0093 (12)0.0178 (13)0.0032 (9)0.0001 (9)0.0026 (9)
O50.0108 (11)0.0081 (11)0.0121 (12)0.0007 (9)0.0039 (9)0.0011 (9)
Geometric parameters (Å, º) top
Ce1—O4i2.410 (3)S1—O21.455 (2)
Ce1—O5ii2.459 (2)S1—O41.459 (2)
Ce1—O52.481 (2)S1—O11.473 (2)
Ce1—O2iii2.530 (2)S1—O31.495 (2)
Ce1—O5iv2.558 (3)O1—Ce1vi2.661 (2)
Ce1—O3v2.567 (2)O1—Ce1viii2.839 (3)
Ce1—O32.571 (3)O2—Ce1ix2.530 (2)
Ce1—O1vi2.661 (3)O3—Ce1v2.567 (2)
Ce1—O1vii2.839 (3)O4—Ce1x2.410 (3)
Ce1—Ce1iv3.7370 (8)O5—Ce1ii2.459 (2)
Ce1—Ce1ii3.9677 (9)O5—Ce1iv2.558 (3)
O4i—Ce1—O5ii88.67 (8)O4i—Ce1—Ce1iv110.37 (6)
O4i—Ce1—O5138.04 (8)O5ii—Ce1—Ce1iv103.19 (6)
O5ii—Ce1—O573.14 (9)O5—Ce1—Ce1iv42.93 (6)
O4i—Ce1—O2iii66.34 (8)O2iii—Ce1—Ce1iv174.26 (5)
O5ii—Ce1—O2iii72.41 (8)O5iv—Ce1—Ce1iv41.35 (6)
O5—Ce1—O2iii136.35 (8)O3v—Ce1—Ce1iv111.58 (6)
O4i—Ce1—O5iv77.71 (8)O3—Ce1—Ce1iv115.42 (6)
O5ii—Ce1—O5iv127.93 (10)O1vi—Ce1—Ce1iv49.24 (5)
O5—Ce1—O5iv84.28 (9)O1vii—Ce1—Ce1iv45.22 (5)
O2iii—Ce1—O5iv138.74 (8)O4i—Ce1—Ce1ii116.79 (6)
O4i—Ce1—O3v136.86 (8)O5ii—Ce1—Ce1ii36.76 (6)
O5ii—Ce1—O3v91.29 (8)O5—Ce1—Ce1ii36.38 (6)
O5—Ce1—O3v82.24 (8)O2iii—Ce1—Ce1ii105.38 (6)
O2iii—Ce1—O3v72.61 (7)O5iv—Ce1—Ce1ii108.58 (6)
O5iv—Ce1—O3v131.93 (8)O3v—Ce1—Ce1ii85.96 (6)
O4i—Ce1—O388.39 (7)O3—Ce1—Ce1ii150.71 (5)
O5ii—Ce1—O3139.72 (8)O1vi—Ce1—Ce1ii97.32 (6)
O5—Ce1—O3129.68 (8)O1vii—Ce1—Ce1ii57.59 (5)
O2iii—Ce1—O369.69 (8)Ce1iv—Ce1—Ce1ii71.55 (2)
O5iv—Ce1—O390.44 (8)O2—S1—O4110.36 (14)
O3v—Ce1—O364.87 (9)O2—S1—O1111.95 (14)
O4i—Ce1—O1vi132.97 (8)O4—S1—O1109.37 (14)
O5ii—Ce1—O1vi133.28 (8)O2—S1—O3109.21 (15)
O5—Ce1—O1vi61.60 (8)O4—S1—O3108.38 (14)
O2iii—Ce1—O1vi136.49 (7)O1—S1—O3107.47 (14)
O5iv—Ce1—O1vi60.50 (8)S1—O1—Ce1vi133.97 (14)
O3v—Ce1—O1vi72.55 (8)S1—O1—Ce1viii137.68 (14)
O3—Ce1—O1vi72.38 (7)Ce1vi—O1—Ce1viii85.54 (7)
O4i—Ce1—O1vii79.60 (8)S1—O2—Ce1ix139.49 (14)
O5ii—Ce1—O1vii69.99 (8)S1—O3—Ce1v120.46 (14)
O5—Ce1—O1vii58.80 (8)S1—O3—Ce1124.41 (14)
O2iii—Ce1—O1vii129.05 (7)Ce1v—O3—Ce1115.13 (9)
O5iv—Ce1—O1vii58.23 (7)S1—O4—Ce1x154.57 (15)
O3v—Ce1—O1vii139.92 (7)Ce1ii—O5—Ce1106.86 (9)
O3—Ce1—O1vii148.08 (8)Ce1ii—O5—Ce1iv127.93 (10)
O1vi—Ce1—O1vii94.46 (7)Ce1—O5—Ce1iv95.72 (8)
O2—S1—O1—Ce1vi45.7 (2)O2iii—Ce1—O3—Ce1v79.73 (10)
O4—S1—O1—Ce1vi168.37 (17)O5iv—Ce1—O3—Ce1v137.27 (10)
O3—S1—O1—Ce1vi74.2 (2)O3v—Ce1—O3—Ce1v0.0
O2—S1—O1—Ce1viii160.23 (18)O1vi—Ce1—O3—Ce1v78.55 (10)
O4—S1—O1—Ce1viii37.6 (3)O1vii—Ce1—O3—Ce1v147.72 (11)
O3—S1—O1—Ce1viii79.9 (2)Ce1iv—Ce1—O3—Ce1v103.11 (9)
O4—S1—O2—Ce1ix179.54 (18)Ce1ii—Ce1—O3—Ce1v5.59 (18)
O1—S1—O2—Ce1ix58.4 (3)O2—S1—O4—Ce1x11.8 (4)
O3—S1—O2—Ce1ix60.5 (2)O1—S1—O4—Ce1x111.8 (3)
O2—S1—O3—Ce1v146.68 (14)O3—S1—O4—Ce1x131.3 (3)
O4—S1—O3—Ce1v93.06 (15)O4i—Ce1—O5—Ce1ii68.07 (15)
O1—S1—O3—Ce1v25.04 (18)O5ii—Ce1—O5—Ce1ii0.0
O2—S1—O3—Ce132.83 (19)O2iii—Ce1—O5—Ce1ii39.17 (15)
O4—S1—O3—Ce187.43 (17)O5iv—Ce1—O5—Ce1ii132.52 (13)
O1—S1—O3—Ce1154.47 (15)O3v—Ce1—O5—Ce1ii93.73 (10)
O4i—Ce1—O3—S135.43 (16)O3—Ce1—O5—Ce1ii141.66 (9)
O5ii—Ce1—O3—S1121.47 (17)O1vi—Ce1—O5—Ce1ii168.04 (13)
O5—Ce1—O3—S1125.19 (15)O1vii—Ce1—O5—Ce1ii76.44 (10)
O2iii—Ce1—O3—S1100.74 (17)Ce1iv—Ce1—O5—Ce1ii132.52 (13)
O5iv—Ce1—O3—S142.26 (16)O4i—Ce1—O5—Ce1iv64.45 (14)
O3v—Ce1—O3—S1179.5 (2)O5ii—Ce1—O5—Ce1iv132.52 (13)
O1vi—Ce1—O3—S1100.98 (17)O2iii—Ce1—O5—Ce1iv171.69 (8)
O1vii—Ce1—O3—S131.8 (2)O5iv—Ce1—O5—Ce1iv0.0
Ce1iv—Ce1—O3—S176.42 (16)O3v—Ce1—O5—Ce1iv133.75 (9)
Ce1ii—Ce1—O3—S1173.94 (6)O3—Ce1—O5—Ce1iv85.82 (11)
O4i—Ce1—O3—Ce1v145.04 (10)O1vi—Ce1—O5—Ce1iv59.44 (8)
O5ii—Ce1—O3—Ce1v59.00 (15)O1vii—Ce1—O5—Ce1iv56.08 (8)
O5—Ce1—O3—Ce1v54.34 (14)Ce1ii—Ce1—O5—Ce1iv132.52 (13)
Symmetry codes: (i) x, y+3/2, z+1/2; (ii) x+1, y+2, z+2; (iii) x1, y, z; (iv) x+2, y+2, z+2; (v) x+1, y+2, z+1; (vi) x+2, y+2, z+1; (vii) x, y, z+1; (viii) x, y, z1; (ix) x+1, y, z; (x) x, y+3/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O2xi0.76 (5)2.52 (5)3.241 (4)159 (4)
Symmetry code: (xi) x+2, y+1/2, z+3/2.
 

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