Download citation
Download citation
link to html
The crystal structure of the title compound, [Na(C6H3N2O4)(H2O)2]n, consists of mol­ecular ribbons containing octa­hedral NaO5N units. Two adjacent Na atoms are bridged by two water mol­ecules to give a centrosymmetric dimeric unit. Each Na centre is coordinated by two carboxylate groups. The ligand also uses one N atom to coordinate to Na. In addition, each Na atom is coordinated by one water O atom, raising the coordination number to six. One of the carboxyl groups retains its H atom, which takes part in an O—H...O [O...O = 2.563 (1) Å] intra­molecular hydrogen bond.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806008130/at2010sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806008130/at2010Isup2.hkl
Contains datablock I

CCDC reference: 286928

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • R factor = 0.029
  • wR factor = 0.089
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Poly[\-m-aqua-aqua-µ-3-carboxypyrazine-2-carboxylato-sodium(I)] top
Crystal data top
[Na(C6H3N2O4)(H2O)2]Z = 2
Mr = 226.13F(000) = 232
Triclinic, P1Dx = 1.667 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 7.8581 (14) ÅCell parameters from 25 reflections
b = 8.4416 (19) Åθ = 10.3–18.3°
c = 7.602 (2) ŵ = 0.19 mm1
α = 108.05 (3)°T = 295 K
β = 93.71 (2)°Prism, colourless
γ = 70.139 (14)°0.4 × 0.4 × 0.2 mm
V = 450.45 (19) Å3
Data collection top
Rigaku AFC-7S
diffractometer
2171 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.007
Graphite monochromatorθmax = 30.0°, θmin = 2.7°
ω/2θ scansh = 010
Absorption correction: ψ scan
(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation, 1991)
k = 1111
Tmin = 0.928, Tmax = 0.963l = 1010
2737 measured reflections3 standard reflections every 150 reflections
2561 independent reflections intensity decay: 0.1%
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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089All H-atom parameters refined
S = 1.03 w = 1/[σ2(Fo2) + (0.1279P)2 + 0.6038P]
where P = (Fo2 + 2Fc2)/3
2561 reflections(Δ/σ)max = 0.004
164 parametersΔρmax = 0.40 e Å3
0 restraintsΔρmin = 0.22 e Å3
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.

All H atoms were located from a difference Fourier synthesis map for the structure. They were refined with a rotating model, with Uiso values 1.5 times those of the attached atoms.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na10.97622 (6)0.64028 (6)0.22505 (6)0.02584 (12)
O10.79734 (12)0.45813 (11)0.25491 (11)0.02530 (17)
O21.20465 (11)0.71143 (12)0.08883 (11)0.02787 (18)
O31.16355 (12)0.35439 (11)0.06391 (12)0.02768 (18)
O40.99969 (12)0.74130 (11)0.54513 (11)0.0323 (2)
O50.82941 (14)0.90906 (12)0.80501 (12)0.0372 (2)
C10.87549 (15)0.87414 (13)0.64057 (14)0.0226 (2)
C20.76445 (14)1.00726 (13)0.54464 (13)0.02005 (19)
N10.54326 (13)1.28835 (12)0.56208 (13)0.0264 (2)
N20.77081 (14)0.95409 (12)0.35922 (13)0.0276 (2)
C30.65340 (13)1.17601 (13)0.64532 (13)0.01980 (19)
C40.55027 (17)1.23306 (16)0.37675 (16)0.0306 (2)
C50.66546 (19)1.06815 (16)0.27621 (15)0.0325 (3)
C61.35008 (14)0.75012 (13)0.14636 (14)0.02121 (19)
O61.47951 (12)0.71939 (14)0.04803 (12)0.0373 (2)
H40.473 (2)1.313 (2)0.315 (2)0.037 (4)*
H60.665 (2)1.032 (2)0.146 (3)0.044 (5)*
H11.212 (3)0.659 (3)0.036 (3)0.070 (6)*
H20.696 (3)0.513 (3)0.308 (2)0.042 (5)*
H31.165 (2)0.274 (3)0.101 (2)0.040 (4)*
H50.862 (3)0.393 (3)0.325 (3)0.052 (5)*
H71.273 (3)0.333 (3)0.036 (3)0.054 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0288 (2)0.0229 (2)0.0211 (2)0.00581 (17)0.00212 (16)0.00281 (16)
O10.0234 (4)0.0270 (4)0.0207 (3)0.0028 (3)0.0000 (3)0.0068 (3)
O20.0289 (4)0.0357 (4)0.0192 (3)0.0156 (3)0.0009 (3)0.0031 (3)
O30.0238 (4)0.0258 (4)0.0323 (4)0.0033 (3)0.0035 (3)0.0119 (3)
O40.0349 (5)0.0257 (4)0.0239 (4)0.0041 (3)0.0013 (3)0.0066 (3)
O50.0553 (6)0.0265 (4)0.0228 (4)0.0004 (4)0.0064 (4)0.0114 (3)
C10.0276 (5)0.0182 (4)0.0204 (4)0.0057 (4)0.0026 (4)0.0065 (3)
C20.0223 (5)0.0183 (4)0.0181 (4)0.0047 (3)0.0004 (3)0.0059 (3)
N10.0269 (5)0.0232 (4)0.0231 (4)0.0006 (3)0.0009 (3)0.0076 (3)
N20.0367 (5)0.0220 (4)0.0182 (4)0.0037 (4)0.0010 (3)0.0047 (3)
C30.0200 (4)0.0207 (4)0.0178 (4)0.0058 (3)0.0004 (3)0.0056 (3)
C40.0357 (6)0.0275 (5)0.0240 (5)0.0030 (4)0.0058 (4)0.0110 (4)
C50.0455 (7)0.0275 (5)0.0179 (5)0.0049 (5)0.0038 (4)0.0068 (4)
C60.0214 (5)0.0199 (4)0.0192 (4)0.0031 (3)0.0010 (3)0.0056 (3)
O60.0255 (4)0.0561 (6)0.0260 (4)0.0118 (4)0.0067 (3)0.0071 (4)
Geometric parameters (Å, º) top
Na1—O42.3333 (12)O5—C11.2402 (14)
Na1—O32.3407 (12)C1—C21.5216 (14)
Na1—O22.4523 (10)C2—N21.3388 (14)
Na1—O12.4734 (10)C2—C31.3938 (14)
Na1—N22.5093 (13)N1—C31.3387 (13)
Na1—Na1i3.4637 (16)N1—C41.3381 (15)
O1—H20.83 (2)N2—C51.3333 (15)
O1—H50.89 (2)C3—C6ii1.5097 (15)
O2—C61.3055 (13)C4—C51.3840 (17)
O2—H10.91 (2)C4—H40.964 (17)
O3—H30.807 (19)C5—H60.938 (18)
O3—H70.84 (2)C6—O61.2081 (14)
O4—C11.2570 (14)
O4—Na1—O3118.02 (4)Na1—O3—H3118.1 (13)
O4—Na1—O3i155.20 (4)Na1i—O3—H3116.2 (12)
O3—Na1—O3i86.07 (4)Na1—O3—H7121.4 (14)
O4—Na1—O2105.90 (4)Na1i—O3—H7102.0 (13)
O3—Na1—O280.13 (4)H3—O3—H7104.2 (18)
O3i—Na1—O282.79 (4)C1—O4—Na1119.33 (7)
O4—Na1—O192.02 (4)O5—C1—O4127.56 (10)
O3—Na1—O178.04 (4)O5—C1—C2115.25 (9)
O3i—Na1—O187.15 (4)O4—C1—C2117.17 (9)
O2—Na1—O1156.50 (3)N2—C2—C3120.89 (9)
O4—Na1—N268.81 (4)N2—C2—C1117.61 (9)
O3—Na1—N2172.79 (4)C3—C2—C1121.44 (9)
O3i—Na1—N287.42 (4)C3—N1—C4116.59 (10)
O2—Na1—N296.00 (4)C5—N2—C2117.27 (10)
O1—Na1—N2104.74 (4)C5—N2—Na1130.49 (8)
O4—Na1—Na1i161.05 (3)C2—N2—Na1112.17 (7)
O3—Na1—Na1i43.68 (3)N1—C3—C2121.81 (9)
O3i—Na1—Na1i42.39 (3)N1—C3—C6ii114.39 (9)
O2—Na1—Na1i78.30 (3)C2—C3—C6ii123.78 (9)
O1—Na1—Na1i79.95 (3)N1—C4—C5121.73 (10)
N2—Na1—Na1i129.74 (4)N1—C4—H4117.6 (10)
Na1—O1—H2116.0 (13)C5—C4—H4120.7 (10)
Na1—O1—H5105.2 (12)N2—C5—C4121.64 (10)
H2—O1—H5106.2 (17)N2—C5—H6118.5 (11)
C6—O2—Na1135.32 (7)C4—C5—H6119.8 (11)
C6—O2—H1111.4 (14)O6—C6—O2124.80 (10)
Na1—O2—H1108.6 (14)O6—C6—C3ii122.84 (10)
Na1—O3—Na1i93.93 (4)O2—C6—C3ii112.15 (9)
O4—Na1—O2—C618.68 (11)C3—C2—N2—Na1178.03 (8)
O3—Na1—O2—C697.82 (10)C1—C2—N2—Na10.88 (12)
O3i—Na1—O2—C6174.94 (10)O4—Na1—N2—C5175.15 (12)
O1—Na1—O2—C6119.69 (11)O3i—Na1—N2—C512.08 (12)
N2—Na1—O2—C688.31 (11)O2—Na1—N2—C570.39 (12)
Na1i—Na1—O2—C6142.29 (10)O1—Na1—N2—C598.45 (12)
O4—Na1—O3—Na1i173.79 (4)Na1i—Na1—N2—C59.36 (13)
O3i—Na1—O3—Na1i0.0O4—Na1—N2—C28.05 (8)
O2—Na1—O3—Na1i83.35 (4)O3i—Na1—N2—C2164.72 (8)
O1—Na1—O3—Na1i87.91 (4)O2—Na1—N2—C2112.81 (8)
O3—Na1—O4—C1163.55 (8)O1—Na1—N2—C278.35 (8)
O3i—Na1—O4—C11.56 (15)Na1i—Na1—N2—C2167.44 (7)
O2—Na1—O4—C1109.34 (9)C4—N1—C3—C22.53 (16)
O1—Na1—O4—C186.03 (9)C4—N1—C3—C6ii175.80 (10)
N2—Na1—O4—C119.00 (9)N2—C2—C3—N13.03 (16)
Na1i—Na1—O4—C1150.25 (10)C1—C2—C3—N1174.01 (10)
Na1—O4—C1—O5151.95 (10)N2—C2—C3—C6ii175.15 (10)
Na1—O4—C1—C226.61 (13)C1—C2—C3—C6ii7.82 (15)
O5—C1—C2—N2161.00 (11)C3—N1—C4—C50.01 (19)
O4—C1—C2—N217.74 (15)C2—N2—C5—C41.74 (19)
O5—C1—C2—C316.13 (15)Na1—N2—C5—C4174.92 (10)
O4—C1—C2—C3165.13 (10)N1—C4—C5—N22.2 (2)
C3—C2—N2—C50.76 (17)Na1—O2—C6—O6151.40 (10)
C1—C2—N2—C5176.38 (11)Na1—O2—C6—C3ii23.45 (14)
Symmetry codes: (i) x+2, y+1, z; (ii) x+2, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H1···O1i0.91 (2)1.66 (2)2.563 (1)168.18 (3)
O1—H5···O4iii0.89 (1)1.79 (1)2.671 (1)176.61 (3)
O1—H2···N1iv0.83 (2)2.11 (2)2.902 (2)164.67 (3)
O3—H3···O5iii0.81 (2)1.88 (2)2.688 (2)177.33 (3)
O3—H7···O6v0.84 (2)1.95 (2)2.788 (2)174.45 (3)
Symmetry codes: (i) x+2, y+1, z; (iii) x+2, y+1, z+1; (iv) x+1, y+2, z+1; (v) x+3, y+1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds