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The crystal structure of catena-poly­[[(6-carboxy­pyridine-2-carb­oxyl­ato-κ3O,N,O′)­lithium(I)]-μ-aqua-κ2O:O], [Li(C7H4NO4)­(H2O)]n, contains the Li+ ion coordinated to two O atoms and the N atom of the 6-carboxy­pyridine-2-carboxyl­ate ligand, and to two water O atoms, forming a pentavalent coordination geometry. The molecule resides on a mirror plane which contains the Li and N atoms, the para-CH unit, and the O atom of the coordinated water mol­ecule. The O atom of the water mol­ecule is coordinated to two Li atoms, forming an infinite polymeric chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102002718/gg1090sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270102002718/gg1090Isup2.hkl
Contains datablock I

CCDC reference: 184459

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 2000); program(s) used to solve structure: MITHRIL90 (Gilmore, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

catena-poly[[(6-carboxypyridine-2-carboxylato-κ3O,N,O')lithium(I)]-µ- aqua-κ2O:O] top
Crystal data top
[Li(C7H4NO4)H2O]F(000) = 196.0
Mr = 191.07Dx = 1.689 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybCell parameters from 25 reflections
a = 3.513 (2) Åθ = 13.5–14.8°
b = 11.802 (2) ŵ = 0.14 mm1
c = 9.191 (1) ÅT = 296 K
β = 99.50 (2)°Plate, colourless
V = 375.8 (2) Å30.4 × 0.2 × 0.1 mm
Z = 2
Data collection top
Rigaku AFC-5R
diffractometer
Rint = 0.024
ω/2θ scansθmax = 27.5°
Absorption correction: ψ-scan
(North et al., 1968)
h = 04
Tmin = 0.966, Tmax = 0.986k = 015
1056 measured reflectionsl = 1111
910 independent reflections3 standard reflections every 150 reflections
598 reflections with I > 2σ(I) intensity decay: <1%
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.1419P)2 + 0.0837P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.068(Δ/σ)max < 0.001
wR(F2) = 0.235Δρmax = 0.60 e Å3
S = 1.15Δρmin = 0.58 e Å3
910 reflectionsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
71 parametersExtinction coefficient: 0.068
H-atom parameters not refined
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.0873 (7)0.0743 (2)0.4201 (2)0.0298 (7)
O20.2198 (8)0.0463 (2)0.2461 (3)0.0350 (8)
O30.312 (1)0.25000.6018 (3)0.0277 (9)
N10.195 (1)0.25000.2711 (4)0.0190 (9)
C10.2265 (9)0.1522 (2)0.2009 (3)0.0210 (7)
C20.2884 (10)0.1484 (3)0.0563 (4)0.0255 (8)
C30.322 (2)0.25000.0158 (5)0.028 (1)
C40.1783 (10)0.0491 (3)0.2936 (3)0.0234 (8)
Li10.127 (3)0.25000.4837 (9)0.033 (2)
H10.30520.08120.00950.0232*
H20.33930.25000.11240.0482*
H30.19080.06970.41000.0482*0.50
H40.27090.19990.66500.0482*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.050 (2)0.013 (1)0.029 (1)0.003 (1)0.015 (1)0.0006 (9)
O20.062 (2)0.009 (1)0.035 (1)0.002 (1)0.012 (1)0.0029 (9)
O30.042 (2)0.014 (2)0.028 (2)0.00000.008 (1)0.0000
N10.030 (2)0.009 (2)0.019 (2)0.00000.006 (1)0.0000
C10.022 (1)0.012 (1)0.028 (2)0.001 (1)0.004 (1)0.001 (1)
C20.030 (2)0.019 (2)0.028 (2)0.003 (1)0.007 (1)0.003 (1)
C30.034 (3)0.027 (3)0.023 (2)0.00000.006 (2)0.0000
C40.032 (2)0.013 (2)0.025 (1)0.000 (1)0.005 (1)0.000 (1)
Li10.045 (5)0.025 (4)0.031 (4)0.00000.011 (4)0.0000
Geometric parameters (Å, º) top
O1—C41.290 (4)N1—C11.336 (4)
O1—Li12.152 (3)N1—C1ii1.336 (4)
O1—H30.967N1—Li12.007 (10)
O2—C41.225 (4)C1—C21.382 (5)
O3—Li12.03 (1)C1—C41.511 (4)
O3—Li1i2.085 (10)C2—C31.385 (4)
O3—H40.825C2—H10.908
O3—H4ii0.825C3—H20.900
O1···O3iii3.220 (3)O3···O3iii3.513 (5)
O1···C4iv3.275 (4)N1···N1iii3.513 (5)
O1···O2iv3.432 (4)N1···Li1iii3.526 (10)
O1···O1v3.498 (5)N1···C1ix3.549 (5)
O1···O1iii3.513 (2)C1···C1iii3.513 (5)
O2···O3vi2.773 (3)C1···C4iii3.528 (5)
O2···C2vii3.275 (4)C2···C2iii3.513 (5)
O2···C4iii3.509 (5)C3···C3iii3.513 (10)
O2···O2iii3.513 (2)C4···C4iii3.513 (5)
O2···C3viii3.542 (4)Li1···Li1iii3.513 (15)
C4—O1—Li1116.9 (3)C3—C2—H1120.7
C4—O1—H3107.3C2—C3—C2ii120.0 (4)
Li1—O1—H395.7C2—C3—H2119.8
Li1—O3—Li1i117.3 (4)C2ii—C3—H2119.8
Li1—O3—H4108.3O1—C4—O2126.5 (3)
Li1—O3—H4ii108.3O1—C4—C1113.0 (3)
Li1i—O3—H4114.1O2—C4—C1120.5 (3)
Li1i—O3—H4ii114.1O1—Li1—O1ii148.8 (4)
H4—O3—H4ii91.6O1—Li1—O397.1 (3)
C1—N1—C1ii119.5 (4)O1—Li1—O3iii98.9 (3)
C1—N1—Li1120.2 (2)O1—Li1—N175.4 (2)
C1ii—N1—Li1120.2 (2)O1ii—Li1—O397.1 (3)
N1—C1—C2122.1 (3)O1ii—Li1—O3iii98.9 (3)
N1—C1—C4113.4 (3)O1ii—Li1—N175.4 (2)
C2—C1—C4124.5 (3)O3—Li1—O3iii117.3 (4)
C1—C2—C3118.1 (3)O3—Li1—N1138.0 (5)
C1—C2—H1121.1O3iii—Li1—N1104.7 (5)
O1—C4—C1—N14.8 (4)N1—C1—C2—H1178.9
O1—C4—C1—C2173.8 (3)N1—C1ii—C2ii—C30.6 (5)
O1—Li1—O1ii—C4ii31 (1)N1—C1ii—C2ii—H1ii178.9
O1—Li1—O1ii—H3ii81.4N1—Li1—O1—C410.0 (4)
O1—Li1—O3—Li1i76.1 (2)N1—Li1—O1—H3102.7
O1—Li1—O3—H454.8N1—Li1—O1ii—C4ii10.0 (4)
O1—Li1—O3—H4ii152.9N1—Li1—O1ii—H3ii102.7
O1—Li1—N1—C17.1 (5)N1—Li1—O3—Li1i0.0000 (2)
O1—Li1—N1—C1ii176.0 (3)N1—Li1—O3—H4130.9
O2—C4—O1—Li1170.4 (4)N1—Li1—O3—H4ii130.9
O2—C4—O1—H383.7C1—N1—C1ii—C2ii0.5 (6)
O2—C4—C1—N1176.2 (3)C1—N1—C1ii—C4ii179.1 (3)
O2—C4—C1—C25.2 (5)C1—C2—C3—C2ii0.7 (7)
O3—Li1—O1—C4147.9 (3)C1—C2—C3—H2174.2
O3—Li1—O1—H335.2C1—C4—O1—Li110.7 (4)
O3—Li1—O1ii—C4ii147.9 (3)C1—C4—O1—H395.3
O3—Li1—O1ii—H3ii35.2C2—C1—N1—Li1177.4 (4)
O3—Li1—N1—C191.6 (3)C2—C3—C2ii—H1ii178.8
O3—Li1—N1—C1ii91.6 (3)C3—C2—C1—C4179.1 (3)
O3—Li1i—O1i—C4i93.0 (4)C3—C2ii—C1ii—C4ii179.1 (3)
O3—Li1i—O1i—H3i154.3C4—C1—N1—Li14.0 (5)
O3—Li1i—O1ix—C4ix93.0 (4)C4—C1—C2—H10.5
O3—Li1i—O1ix—H3ix154.3Li1—O3—Li1i—O3i180.0000 (1)
O3—Li1i—O3i—H4i49.1H1—C2—C3—H25.4
O3—Li1i—O3i—H4ix49.1H1—C2—C3—H25.4
N1—C1—C2—C30.6 (5)
Symmetry codes: (i) x1, y, z; (ii) x, y+1/2, z; (iii) x+1, y, z; (iv) x, y, z+1; (v) x+1, y, z+1; (vi) x, y1/2, z+1; (vii) x, y, z; (viii) x, y1/2, z; (ix) x1, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H3···O1i0.972.553.513 (2)171
O3—H4···O2iv0.831.982.775 (3)160
Symmetry codes: (i) x1, y, z; (iv) x, y, z+1.
 

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