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In the structure of the title compound, [Y(H2O)9](BrO3)3, the yttrium(III) ion is surrounded by six equidistant water mol­ecules forming a trigonal prism, which is capped by three more distant water mol­ecules. The YIII ion lies on a special position (2c) with crystallographically imposed \overline{6}m2 symmetry. The title compound is isotypic with other [Ln(H2O)9](BrO3)3 (Ln = Pr, Sm, Tb and Yb) compounds, and the bromate anions are disordered in these structures. Relatively strong hydrogen bonds between the bromate anions and the water mol­ecules stabilize the trigonal prism.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806014176/wm2008sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806014176/wm2008Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](r-O) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.029
  • wR factor = 0.089
  • Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O4 .. O4 .. 2.04 Ang.
Author Response: This is explained in text
PLAT430_ALERT_2_A Short Inter D...A Contact  O4     ..  O4      ..       2.04 Ang.
Author Response: This is explained in text

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . O4 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.88 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.62 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Y PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Br PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT431_ALERT_2_C Short Inter HL..A Contact Br .. O4 .. 3.09 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br .. O4 .. 3.09 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br .. O4 .. 3.09 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br .. O4 .. 3.09 Ang.
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: EXPOSE in IPDS (Stoe & Cie, 1997); cell refinement: CELL in IPDS; data reduction: INTEGRATE in IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

Nonaaquayttrium(III) tris[bromate(V)] top
Crystal data top
[Y(H2O)9](BrO3)3Dx = 2.649 Mg m3
Mr = 634.78Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63/mmcCell parameters from 1421 reflections
Hall symbol: -P 6c 2cθ = 5.1–25.8°
a = 11.7237 (16) ŵ = 11.28 mm1
c = 6.6855 (9) ÅT = 291 K
V = 795.78 (19) Å3Needle, colourless
Z = 20.40 × 0.10 × 0.08 mm
F(000) = 612
Data collection top
Stoe IPDS
diffractometer
336 independent reflections
Radiation source: fine-focus sealed tube311 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.085
Detector resolution: 6.7 pixels mm-1θmax = 26.2°, θmin = 2.0°
area–detector φ scansh = 1414
Absorption correction: numerical
(X-RED; Stoe & Cie, 1997)
k = 1414
Tmin = 0.01, Tmax = 0.40l = 88
12059 measured reflections
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)] = 0.029Hydrogen site location: difference Fourier map
wR(F2) = 0.089Only H-atom coordinates refined
S = 1.23 w = 1/[σ2(Fo2) + (0.0398P)2 + 3.0946P]
where P = (Fo2 + 2Fc2)/3
336 reflections(Δ/σ)max < 0.001
34 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.62 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*/UeqOcc. (<1)
Y0.33330.66670.25000.0179 (4)
O10.2135 (3)0.4269 (6)0.25000.0365 (17)
H10.142 (7)0.383 (8)0.25000.044*
O20.4194 (2)0.8388 (5)0.0103 (7)0.0321 (10)
H20.486 (4)0.867 (5)0.048 (8)0.039*
Br0.13043 (4)0.26086 (8)0.75000.0355 (4)
O30.2919 (4)0.3609 (4)0.75000.0303 (10)
O40.0960 (7)0.1920 (13)0.954 (3)0.079 (5)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y0.0170 (4)0.0170 (4)0.0199 (6)0.0085 (2)0.0000.000
O10.024 (2)0.016 (3)0.067 (5)0.0081 (15)0.0000.000
O20.0275 (15)0.037 (2)0.035 (2)0.0184 (12)0.0080 (10)0.016 (2)
Br0.0202 (4)0.0230 (5)0.0641 (7)0.0115 (3)0.0000.000
O30.019 (2)0.031 (2)0.039 (2)0.0113 (17)0.0000.000
O40.048 (4)0.070 (8)0.126 (13)0.035 (4)0.035 (5)0.069 (9)
Geometric parameters (Å, º) top
Y—O1i2.434 (7)Y—O2i2.371 (4)
Y—O12.434 (7)O1—H10.73 (8)
Y—O1ii2.434 (7)O2—H20.78 (5)
Y—O2iii2.371 (4)Br—O4vi1.533 (15)
Y—O2ii2.371 (4)Br—O41.533 (15)
Y—O2iv2.371 (4)Br—O3vii1.655 (4)
Y—O22.371 (4)Br—O31.655 (4)
Y—O2v2.371 (4)
O2iii—Y—O2ii136.76 (9)O2ii—Y—O168.38 (4)
O2iii—Y—O2iv79.31 (18)O2iv—Y—O168.38 (4)
O2ii—Y—O2iv85.1 (2)O2—Y—O1137.47 (12)
O2iii—Y—O285.1 (2)O2v—Y—O168.38 (4)
O2ii—Y—O279.31 (18)O2i—Y—O168.38 (4)
O2iv—Y—O2136.76 (9)O1i—Y—O1120.0
O2iii—Y—O2v79.31 (18)O2iii—Y—O1ii68.38 (4)
O2ii—Y—O2v136.76 (9)O2ii—Y—O1ii137.47 (12)
O2iv—Y—O2v79.31 (18)O2iv—Y—O1ii137.47 (12)
O2—Y—O2v136.76 (9)O2—Y—O1ii68.38 (4)
O2iii—Y—O2i136.76 (9)O2v—Y—O1ii68.38 (4)
O2ii—Y—O2i79.31 (18)O2i—Y—O1ii68.38 (4)
O2iv—Y—O2i136.76 (9)O1i—Y—O1ii120.000 (1)
O2—Y—O2i79.31 (18)O1—Y—O1ii120.0
O2v—Y—O2i85.1 (2)Y—O1—H1128 (6)
O2iii—Y—O1i68.38 (4)Y—O2—H2127 (4)
O2ii—Y—O1i68.38 (4)O4vi—Br—O4125.7 (13)
O2iv—Y—O1i68.38 (4)O4vi—Br—O3vii106.3 (4)
O2—Y—O1i68.38 (4)O4—Br—O3vii106.3 (4)
O2v—Y—O1i137.47 (12)O4vi—Br—O3106.3 (4)
O2i—Y—O1i137.47 (12)O4—Br—O3106.3 (4)
O2iii—Y—O1137.47 (12)O3vii—Br—O3104.3 (3)
Symmetry codes: (i) x+y, x+1, z; (ii) y+1, xy+1, z; (iii) x, y, z+1/2; (iv) y+1, xy+1, z+1/2; (v) x+y, x+1, z+1/2; (vi) x, y, z+3/2; (vii) x+y, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3viii0.73 (9)2.15 (9)2.869 (8)168
O2—H2···O3ix0.78 (5)2.06 (5)2.837 (6)169
Symmetry codes: (viii) xy, x, z+1; (ix) y+1, xy+1, z1.
 

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