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The structure of the rhombohedral polymorph of scandium formate, [Sc(HCO3)2], consists of infinite chains. The Sc atom has a nearly ideal octahedral environment, with an Sc-O distance of 2.0794 (9) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803029738/cv6256sup1.cif
Contains datablocks I, ScFormate

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803029738/cv6256Isup2.hkl
Contains datablock I

CCDC reference: 234790

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](O-C) = 0.001 Å
  • R factor = 0.027
  • wR factor = 0.078
  • Data-to-parameter ratio = 23.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 1
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C3 H3 O6 Sc1 Atom count from _chemical_formula_moiety:
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).

(I) top
Crystal data top
[Sc(C3H3O6)]Dx = 2.004 Mg m3
Mr = 180.01Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3cCell parameters from 24 reflections
Hall symbol: -R 3 2"cθ = 14.9–16.7°
a = 10.7252 (9) ŵ = 1.20 mm1
c = 8.9854 (8) ÅT = 293 K
V = 895.11 (13) Å3Needle, colourless
Z = 60.16 × 0.08 × 0.08 mm
F(000) = 540
Data collection top
Enraf Nonius CAD-4
diffractometer
388 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.056
Graphite monochromatorθmax = 34.9°, θmin = 3.8°
ω/2θ scansh = 1717
Absorption correction: ψ scan
(North et al, 1968)
k = 1717
Tmin = 0.798, Tmax = 0.908l = 1414
4738 measured reflections3 standard reflections every 120 min
440 independent reflections intensity decay: 2%
Refinement top
Refinement on F2Hydrogen site location: difference Fourier map
Least-squares matrix: fullAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.027 w = 1/[σ2(Fo2) + (0.045P)2 + 1.P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.078(Δ/σ)max < 0.001
S = 1.03Δρmax = 0.44 e Å3
440 reflectionsΔρmin = 0.25 e Å3
19 parametersExtinction correction: SHELXL97
0 restraintsExtinction coefficient: none
Primary atom site location: structure-invariant direct methods
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sc10.00000.00000.00000.02071 (15)
O10.16824 (11)0.15450 (12)0.12750 (10)0.0371 (2)
C10.21355 (14)0.21355 (14)0.25000.0244 (3)
H10.302 (2)0.302 (2)0.25000.038 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sc10.02587 (17)0.02587 (17)0.01040 (19)0.01293 (9)0.0000.000
O10.0389 (5)0.0412 (5)0.0217 (4)0.0129 (4)0.0068 (3)0.0075 (3)
C10.0247 (4)0.0247 (4)0.0187 (5)0.0085 (5)0.0005 (2)0.0005 (2)
Geometric parameters (Å, º) top
Sc1—O12.0794 (9)C1—H10.95 (3)
O1—C11.2414 (11)
O1i—Sc1—O1180.00 (7)C1—O1—Sc1149.03 (10)
O1i—Sc1—O1ii92.56 (4)O1—C1—O1iii126.40 (16)
O1—Sc1—O1ii87.44 (4)O1—C1—H1116.80 (10)
Symmetry codes: (i) x, y, z; (ii) y, x+y, z; (iii) y, x, z1/2.
 

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