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
CCDC reference: 234790
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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).
Crystal data top
[Sc(C3H3O6)] | Dx = 2.004 Mg m−3 |
Mr = 180.01 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, R3c | Cell parameters from 24 reflections |
Hall symbol: -R 3 2"c | θ = 14.9–16.7° |
a = 10.7252 (9) Å | µ = 1.20 mm−1 |
c = 8.9854 (8) Å | T = 293 K |
V = 895.11 (13) Å3 | Needle, colourless |
Z = 6 | 0.16 × 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 tube | Rint = 0.056 |
Graphite monochromator | θmax = 34.9°, θmin = 3.8° |
ω/2θ scans | h = −17→17 |
Absorption correction: ψ scan (North et al, 1968) | k = −17→17 |
Tmin = 0.798, Tmax = 0.908 | l = −14→14 |
4738 measured reflections | 3 standard reflections every 120 min |
440 independent reflections | intensity decay: 2% |
Refinement top
Refinement on F2 | Hydrogen site location: difference Fourier map |
Least-squares matrix: full | All 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 = 1.03 | Δρmax = 0.44 e Å−3 |
440 reflections | Δρmin = −0.25 e Å−3 |
19 parameters | Extinction correction: SHELXL97 |
0 restraints | Extinction 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 | x | y | z | Uiso*/Ueq | |
Sc1 | 0.0000 | 0.0000 | 0.0000 | 0.02071 (15) | |
O1 | −0.16824 (11) | −0.15450 (12) | −0.12750 (10) | 0.0371 (2) | |
C1 | −0.21355 (14) | −0.21355 (14) | −0.2500 | 0.0244 (3) | |
H1 | −0.302 (2) | −0.302 (2) | −0.2500 | 0.038 (7)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sc1 | 0.02587 (17) | 0.02587 (17) | 0.01040 (19) | 0.01293 (9) | 0.000 | 0.000 |
O1 | 0.0389 (5) | 0.0412 (5) | 0.0217 (4) | 0.0129 (4) | −0.0068 (3) | −0.0075 (3) |
C1 | 0.0247 (4) | 0.0247 (4) | 0.0187 (5) | 0.0085 (5) | −0.0005 (2) | 0.0005 (2) |
Geometric parameters (Å, º) top
Sc1—O1 | 2.0794 (9) | C1—H1 | 0.95 (3) |
O1—C1 | 1.2414 (11) | | |
| | | |
O1i—Sc1—O1 | 180.00 (7) | C1—O1—Sc1 | 149.03 (10) |
O1i—Sc1—O1ii | 92.56 (4) | O1—C1—O1iii | 126.40 (16) |
O1—Sc1—O1ii | 87.44 (4) | O1—C1—H1 | 116.80 (10) |
Symmetry codes: (i) −x, −y, −z; (ii) y, −x+y, −z; (iii) y, x, −z−1/2. |