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The title complex, tetraaquabis[(2-oxo-1,2-dihydropyridin-1-yl)acetato]magnesium(II), [Mg(C7H6NO3)2(H2O)4], is a neutral mononuclear mol­ecule consisting of an MgII ion, two (2-oxo-4H-pyridin-1-yl)­acetate ligands and four coordinated water mol­ecules. The MgII atom, located on a symmetry center, has octahedral coordination involving two carbonyl O atoms of different (2-oxo-4H-pyridin-1-yl)­acetate ligands and four water mol­ecules. O—H...O intermolecular hydrogen bonds form a layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009687/ci6369sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009687/ci6369Isup2.hkl
Contains datablock I

CCDC reference: 239089

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.043
  • wR factor = 0.120
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mg1 - O2W .. 5.01 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Mg1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC & Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaquabis[(2-oxo-1,2-dihydropyridin-1-yl)acetato]magnesium(II) top
Crystal data top
[Mg(C7H6NO3)2(H2O)4]F(000) = 420
Mr = 400.63Dx = 1.486 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5735 reflections
a = 10.550 (2) Åθ = 3.3–27.4°
b = 7.099 (1) ŵ = 0.16 mm1
c = 13.056 (3) ÅT = 293 K
β = 113.70 (3)°Prism, colorless
V = 895.3 (4) Å30.38 × 0.24 × 0.20 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2054 independent reflections
Radiation source: fine-focus sealed tube1839 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scanh = 1313
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 89
Tmin = 0.943, Tmax = 0.969l = 1616
8176 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)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0672P)2 + 0.2876P]
where P = (Fo2 + 2Fc2)/3
2054 reflections(Δ/σ)max < 0.001
136 parametersΔρmax = 0.35 e Å3
6 restraintsΔρmin = 0.27 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.00000.00000.50000.0283 (2)
O10.0858 (1)0.5007 (2)0.64772 (9)0.0400 (3)
O20.2552 (1)0.5467 (2)0.47913 (9)0.0393 (3)
O30.1848 (1)0.0986 (2)0.4904 (1)0.0534 (4)
O1W0.0222 (2)0.1439 (2)0.3568 (1)0.0562 (4)
O2W0.0941 (1)0.2399 (2)0.40636 (9)0.0359 (3)
N10.3797 (1)0.2160 (2)0.4944 (1)0.0313 (3)
C10.3133 (2)0.1091 (2)0.4429 (1)0.0353 (3)
C20.3995 (2)0.0214 (3)0.3404 (2)0.0456 (4)
C30.5392 (2)0.0442 (3)0.2976 (2)0.0528 (5)
C40.6016 (2)0.1527 (3)0.3544 (2)0.0501 (5)
C50.5201 (2)0.2352 (2)0.4519 (2)0.0398 (4)
C60.2900 (2)0.3130 (2)0.5961 (1)0.0364 (3)
C70.2030 (2)0.4663 (2)0.5708 (1)0.0312 (3)
H20.35980.05230.30230.055*
H30.59400.01270.23010.063*
H40.69720.16750.32540.060*
H50.56040.30620.49070.048*
H1W10.016 (3)0.251 (2)0.359 (2)0.084*
H1W20.039 (3)0.093 (3)0.293 (1)0.084*
H2W10.042 (2)0.314 (2)0.390 (2)0.054*
H2W20.146 (2)0.304 (3)0.430 (2)0.054*
H6A0.22870.22250.64830.044*
H6B0.34610.37050.63110.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0280 (3)0.0269 (3)0.0302 (3)0.0002 (2)0.0119 (3)0.0014 (2)
O10.0443 (6)0.0347 (6)0.0348 (6)0.0063 (4)0.0095 (5)0.0005 (4)
O20.0382 (6)0.0396 (6)0.0382 (6)0.0012 (4)0.0134 (5)0.0080 (5)
O30.0321 (6)0.0529 (8)0.0748 (9)0.0030 (5)0.0210 (6)0.0175 (7)
O1W0.094 (1)0.0389 (7)0.0329 (6)0.0205 (7)0.0224 (6)0.0034 (5)
O2W0.0363 (5)0.0319 (5)0.0419 (6)0.0038 (4)0.0182 (5)0.0053 (4)
N10.0304 (6)0.0276 (6)0.0369 (6)0.0009 (4)0.0146 (5)0.0016 (5)
C10.0334 (7)0.0308 (7)0.0433 (8)0.0008 (6)0.0171 (6)0.0015 (6)
C20.058 (1)0.0387 (8)0.0423 (9)0.0058 (7)0.0217 (8)0.0067 (7)
C30.058 (1)0.0445 (9)0.0398 (9)0.0131 (8)0.0030 (8)0.0024 (8)
C40.0299 (7)0.0453 (9)0.062 (1)0.0009 (7)0.0052 (7)0.0149 (8)
C50.0333 (7)0.0315 (7)0.058 (1)0.0047 (6)0.0215 (7)0.0096 (7)
C60.0434 (8)0.0325 (7)0.0351 (7)0.0032 (6)0.0178 (6)0.0002 (6)
C70.0358 (7)0.0257 (6)0.0341 (7)0.0026 (5)0.0161 (6)0.0019 (5)
Geometric parameters (Å, º) top
Mg1—O1W2.060 (1)O2—C71.238 (2)
Mg1—O2W2.099 (1)N1—C51.364 (2)
Mg1—O32.027 (1)N1—C11.378 (2)
O3—C11.246 (2)N1—C61.457 (2)
C2—C31.360 (3)C1—C21.423 (2)
C4—C51.351 (3)C2—H20.93
Mg1—O1Wi2.060 (1)C3—C41.402 (3)
Mg1—O2Wi2.099 (1)C3—H30.93
Mg1—O3i2.027 (1)C4—H40.93
O1W—H1W10.86 (2)C5—H50.93
O1W—H1W20.86 (2)C6—C71.542 (2)
O2W—H2W10.86 (2)C6—H6A0.97
O2W—H2W20.86 (2)C6—H6B0.97
O1—C71.265 (2)
O3—Mg1—O1W90.97 (7)N1—C1—C2116.2 (1)
O3—Mg1—O1Wi89.03 (7)N1—C5—H5119.5
O3—Mg1—O2Wi88.51 (5)N1—C6—H6A109.4
O3—Mg1—O2W91.49 (5)N1—C6—H6B109.4
O1W—Mg1—O2W91.08 (5)C1—O3—Mg1151.5 (1)
O1W—Mg1—O2Wi88.92 (5)C1—N1—C6115.7 (1)
N1—C6—C7111.3 (1)C1—C2—H2119.6
O3i—Mg1—O3180.0C2—C3—C4120.6 (2)
O3i—Mg1—O1W89.03 (7)C2—C3—H3119.7
O3i—Mg1—O1Wi90.97 (7)C3—C2—C1120.8 (2)
O3i—Mg1—O2Wi91.49 (5)C3—C2—H2119.6
O3i—Mg1—O2W88.51 (5)C3—C4—H4120.6
O1W—Mg1—O1Wi180.0C4—C3—H3119.7
O1Wi—Mg1—O2W88.92 (5)C4—C5—N1121.0 (2)
O1Wi—Mg1—O2Wi91.08 (5)C4—C5—H5119.5
O2W—Mg1—O2Wi180.00 (3)C5—N1—C1122.6 (1)
Mg1—O1W—H1W1122 (2)C5—N1—C6121.7 (1)
Mg1—O1W—H1W2125 (2)C5—C4—C3118.8 (2)
Mg1—O2W—H2W1117 (1)C5—C4—H4120.6
Mg1—O2W—H2W2116 (1)C7—C6—H6A109.4
O1—C7—C6116.3 (1)C7—C6—H6B109.4
O2—C7—O1126.3 (1)H1W1—O1W—H1W2109 (1)
O2—C7—C6117.4 (1)H2W1—O2W—H2W2110 (1)
O3—C1—N1117.1 (1)H6A—C6—H6B108.0
O3—C1—C2126.7 (2)
Mg1—O3—C1—N1178.2 (2)C1—C2—C3—C40.8 (3)
Mg1—O3—C1—C21.6 (4)C1—N1—C5—C41.7 (2)
O3—C1—C2—C3179.8 (2)C2—C3—C4—C50.5 (3)
O1W—Mg1—O3—C165.2 (3)C3—C4—C5—N10.8 (2)
O1Wi—Mg1—O3—C1114.8 (3)C5—N1—C1—O3178.6 (1)
O2W—Mg1—O3—C125.9 (3)C5—N1—C6—C7111.8 (1)
O2Wi—Mg1—O3—C1154.1 (3)C5—N1—C1—C21.2 (2)
N1—C6—C7—O231.6 (2)C6—N1—C1—C2176.9 (1)
N1—C6—C7—O1150.0 (1)C6—N1—C1—O33.2 (2)
N1—C1—C2—C30.0 (2)C6—N1—C5—C4176.4 (1)
C1—N1—C6—C766.39 (18)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W2···O1ii0.86 (2)1.88 (1)2.735 (2)175 (3)
O1W—H1W1···O1iii0.86 (2)1.93 (1)2.779 (2)175 (3)
O2W—H2W2···O2iv0.86 (2)1.86 (1)2.717 (2)177 (2)
O2W—H2W1···O1i0.86 (2)2.09 (2)2.933 (2)179 (2)
Symmetry codes: (i) x, y, z+1; (ii) x, y+1/2, z1/2; (iii) x, y+1, z+1; (iv) x, y1, z.
 

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