The Ni atom in the title compound, [Ni(C
2H
4NO
2)
2]·H
2O, is chelated by two N atoms and two O atoms of amino acid ligands in a distorted square-planar geometry. The Ni atom lies on a centre of symmetry and the water O atom lies on a twofold rotation axis. In the crystal structure, adjacent molecules are linked by Ni
O interactions to form a sheet. O atoms of water molecules and N atoms of the 2-aminoacetates contribute to hydrogen bonds, leading to the formation of a three-dimensional network.
Supporting information
CCDC reference: 623969
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.025
- wR factor = 0.063
- Data-to-parameter ratio = 12.7
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni1 - O2 .. 6.86 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni1 - N1 .. 7.46 su
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.831(10) ...... 4.00 su-Ra
O3 -H3 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.831(10) ...... 4.00 su-Ra
O3 -H3 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.95(4), Rep 1.953(13) ...... 3.08 su-Ra
H3 -O1 1.555 3.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2002); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.
Bis(2-aminoacetato)nickel(II) monohydrate
top
Crystal data top
[Ni(C2H4NO2)2]·H2O | F(000) = 464 |
Mr = 224.85 | Dx = 1.994 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 1410 reflections |
a = 17.328 (2) Å | θ = 2.8–27.2° |
b = 5.2372 (7) Å | µ = 2.58 mm−1 |
c = 9.6386 (12) Å | T = 295 K |
β = 121.090 (2)° | Plate, green |
V = 749.04 (17) Å3 | 0.15 × 0.09 × 0.01 mm |
Z = 4 | |
Data collection top
Bruker APEX CCD area-detector diffractometer | 776 independent reflections |
Radiation source: fine-focus sealed tube | 703 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
φ and ω scans | θmax = 26.5°, θmin = 2.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −21→21 |
Tmin = 0.754, Tmax = 0.975 | k = −6→6 |
2856 measured reflections | l = −12→11 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.063 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0288P)2 + 0.6273P] where P = (Fo2 + 2Fc2)/3 |
776 reflections | (Δ/σ)max < 0.001 |
61 parameters | Δρmax = 0.33 e Å−3 |
1 restraint | Δρmin = −0.31 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Ni1 | 0.2500 | 0.2500 | 0.5000 | 0.02423 (16) | |
N1 | 0.15623 (12) | 0.4669 (3) | 0.4984 (2) | 0.0265 (4) | |
H1A | 0.1821 | 0.6034 | 0.5627 | 0.032* | |
H1B | 0.1182 | 0.5235 | 0.3971 | 0.032* | |
O1 | 0.12728 (12) | −0.0524 (3) | 0.7129 (2) | 0.0391 (4) | |
O2 | 0.21794 (10) | 0.0048 (3) | 0.61611 (19) | 0.0280 (4) | |
O3 | 0.5000 | 0.7074 (5) | 0.7500 | 0.0395 (6) | |
C1 | 0.15333 (15) | 0.0736 (4) | 0.6354 (3) | 0.0255 (5) | |
C2 | 0.10580 (16) | 0.3208 (4) | 0.5558 (3) | 0.0291 (5) | |
H2A | 0.0460 | 0.2832 | 0.4651 | 0.035* | |
H2B | 0.0991 | 0.4229 | 0.6330 | 0.035* | |
H3 | 0.531 (2) | 0.614 (5) | 0.727 (4) | 0.085 (13)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.0311 (3) | 0.0157 (2) | 0.0379 (3) | 0.00391 (15) | 0.0263 (2) | 0.00526 (16) |
N1 | 0.0299 (10) | 0.0202 (9) | 0.0320 (11) | 0.0024 (8) | 0.0178 (9) | 0.0033 (8) |
O1 | 0.0446 (10) | 0.0349 (9) | 0.0552 (11) | 0.0075 (8) | 0.0381 (9) | 0.0148 (8) |
O2 | 0.0319 (8) | 0.0210 (7) | 0.0395 (9) | 0.0035 (6) | 0.0245 (8) | 0.0052 (7) |
O3 | 0.0425 (16) | 0.0342 (14) | 0.0538 (17) | 0.000 | 0.0334 (14) | 0.000 |
C1 | 0.0266 (11) | 0.0228 (11) | 0.0297 (12) | −0.0012 (9) | 0.0165 (10) | −0.0003 (9) |
C2 | 0.0303 (12) | 0.0256 (11) | 0.0370 (13) | 0.0053 (9) | 0.0214 (11) | 0.0040 (10) |
Geometric parameters (Å, º) top
Ni1—O2i | 1.963 (1) | O1—C1 | 1.243 (3) |
Ni1—O2 | 1.963 (1) | O2—C1 | 1.278 (3) |
Ni1—N1i | 1.976 (2) | O3—H3 | 0.831 (10) |
Ni1—N1 | 1.976 (2) | C1—C2 | 1.514 (3) |
N1—C2 | 1.468 (3) | C2—H2A | 0.9700 |
N1—H1A | 0.9000 | C2—H2B | 0.9700 |
N1—H1B | 0.9000 | | |
| | | |
O2—Ni1—N1 | 84.7 (1) | C1—O2—Ni1 | 115.20 (13) |
O2—Ni1—N1i | 95.3 (1) | O1—C1—O2 | 123.7 (2) |
N1i—Ni1—N1 | 180.0 | O1—C1—C2 | 119.2 (2) |
O2i—Ni1—O2 | 180.0 (1) | O2—C1—C2 | 117.10 (18) |
O2i—Ni1—N1i | 84.7 (1) | N1—C2—C1 | 111.29 (18) |
C2—N1—Ni1 | 110.2 (1) | N1—C2—H2A | 109.4 |
C2—N1—H1A | 109.6 | C1—C2—H2A | 109.4 |
Ni1—N1—H1A | 109.6 | N1—C2—H2B | 109.4 |
C2—N1—H1B | 109.6 | C1—C2—H2B | 109.4 |
Ni1—N1—H1B | 109.6 | H2A—C2—H2B | 108.0 |
H1A—N1—H1B | 108.1 | | |
| | | |
O2i—Ni1—N1—C2 | 170.9 (2) | Ni1—O2—C1—C2 | 4.8 (3) |
O2—Ni1—N1—C2 | −9.1 (2) | Ni1—N1—C2—C1 | 13.4 (2) |
N1i—Ni1—O2—C1 | −177.4 (2) | O1—C1—C2—N1 | 168.7 (2) |
N1—Ni1—O2—C1 | 2.6 (2) | O2—C1—C2—N1 | −12.4 (3) |
Ni1—O2—C1—O1 | −176.4 (2) | | |
Symmetry code: (i) −x+1/2, −y+1/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O1ii | 0.83 (1) | 1.95 (1) | 2.767 (2) | 166 (4) |
N1—H1B···O3iii | 0.90 | 2.28 | 3.045 (2) | 143 |
N1—H1A···O2iv | 0.90 | 2.18 | 3.019 (2) | 156 |
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) −x+1/2, −y+3/2, −z+1; (iv) x, y+1, z. |