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In the title compound, poly[μ5-pyrazine-2,3-dicarboxylato-cadmium(II)], [Cd(C6H2N2O4)]n or [Cd(pdc)]n, where pdc is the pyrazine-2,3-dicarboxylate anion, the CdII atom is six-coordinated by five carboxylate O atoms and one N atom from five different pdc ligands in a distorted octahedral CdO5N coordination geometry. Two CdII atoms are bridged by carboxylate groups of the pdc ligands to create a dimeric unit. The dimeric units are further connected by the pdc ligands to generate an interesting two-dimensional structure.
Supporting information
CCDC reference: 645516
Data collection: SMART (Bruker, 1998); cell refinement: SMART (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL (Bruker, 1998).
poly[µ
5-pyrazine-2,3-dicarboxylato-cadmium(II)]
top
Crystal data top
[Cd(C6H2N2O4)] | F(000) = 528 |
Mr = 278.50 | Dx = 2.738 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 1568 reflections |
a = 10.728 (6) Å | θ = 1.9–28.4° |
b = 7.731 (5) Å | µ = 3.21 mm−1 |
c = 8.674 (5) Å | T = 292 K |
β = 110.068 (5)° | Block, colourless |
V = 675.7 (7) Å3 | 0.31 × 0.27 × 0.24 mm |
Z = 4 | |
Data collection top
Bruker APEX CCD area-detector diffractometer | 1568 independent reflections |
Radiation source: fine-focus sealed tube | 1494 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
Detector resolution: none pixels mm-1 | θmax = 28.4°, θmin = 2.0° |
φ and ω scans | h = −6→14 |
Absorption correction: multi-scan (SAINT; Bruker, 1998) | k = −9→9 |
Tmin = 0.355, Tmax = 0.468 | l = −10→11 |
3843 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.023 | H-atom parameters constrained |
wR(F2) = 0.054 | w = 1/[σ2(Fo2) + (0.0256P)2 + 0.3986P] where P = (Fo2 + 2Fc2)/3 |
S = 1.15 | (Δ/σ)max < 0.001 |
1568 reflections | Δρmax = 0.67 e Å−3 |
119 parameters | Δρmin = −0.90 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0257 (11) |
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 | |
C1 | 0.2851 (2) | 0.7692 (3) | 0.6300 (3) | 0.0150 (4) | |
C2 | 0.2109 (2) | 0.6350 (3) | 0.6617 (3) | 0.0166 (5) | |
C3 | 0.0665 (3) | 0.8296 (4) | 0.7010 (4) | 0.0275 (6) | |
H3 | −0.0079 | 0.8551 | 0.7287 | 0.033* | |
C4 | 0.1361 (2) | 0.9646 (3) | 0.6650 (3) | 0.0227 (5) | |
H4 | 0.1070 | 1.0777 | 0.6669 | 0.027* | |
C5 | 0.2471 (2) | 0.4467 (3) | 0.6530 (3) | 0.0172 (4) | |
C6 | 0.4176 (2) | 0.7425 (3) | 0.6075 (3) | 0.0161 (4) | |
N1 | 0.24488 (19) | 0.9341 (3) | 0.6275 (2) | 0.0176 (4) | |
N2 | 0.1009 (2) | 0.6654 (3) | 0.6978 (3) | 0.0245 (5) | |
O1 | 0.43998 (19) | 0.8454 (2) | 0.5065 (2) | 0.0230 (4) | |
O2 | 0.2452 (2) | 0.3483 (2) | 0.7660 (2) | 0.0240 (4) | |
O3 | 0.2718 (2) | 0.4020 (3) | 0.5281 (2) | 0.0271 (4) | |
O4 | 0.49301 (19) | 0.6301 (2) | 0.6890 (2) | 0.0238 (4) | |
Cd1 | 0.364000 (16) | 1.14258 (2) | 0.53924 (2) | 0.01699 (10) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0147 (10) | 0.0145 (11) | 0.0166 (9) | 0.0019 (8) | 0.0065 (8) | 0.0004 (8) |
C2 | 0.0173 (11) | 0.0157 (12) | 0.0193 (11) | 0.0004 (8) | 0.0097 (9) | 0.0007 (8) |
C3 | 0.0241 (13) | 0.0226 (13) | 0.0440 (16) | 0.0031 (10) | 0.0223 (12) | −0.0012 (11) |
C4 | 0.0230 (11) | 0.0154 (12) | 0.0324 (12) | 0.0044 (9) | 0.0133 (10) | 0.0009 (9) |
C5 | 0.0148 (10) | 0.0146 (11) | 0.0218 (10) | −0.0010 (8) | 0.0058 (8) | 0.0007 (8) |
C6 | 0.0153 (10) | 0.0161 (11) | 0.0190 (10) | −0.0009 (8) | 0.0088 (8) | −0.0028 (8) |
N1 | 0.0177 (9) | 0.0142 (10) | 0.0222 (9) | −0.0003 (8) | 0.0086 (7) | 0.0007 (7) |
N2 | 0.0213 (11) | 0.0187 (11) | 0.0408 (13) | 0.0004 (8) | 0.0199 (10) | 0.0021 (9) |
O1 | 0.0226 (9) | 0.0224 (10) | 0.0306 (10) | 0.0015 (6) | 0.0176 (8) | 0.0068 (7) |
O2 | 0.0277 (10) | 0.0188 (10) | 0.0237 (9) | −0.0022 (6) | 0.0064 (8) | 0.0051 (6) |
O3 | 0.0385 (11) | 0.0205 (9) | 0.0266 (9) | 0.0079 (8) | 0.0165 (8) | 0.0001 (8) |
O4 | 0.0197 (9) | 0.0267 (11) | 0.0243 (9) | 0.0075 (7) | 0.0067 (7) | 0.0041 (7) |
Cd1 | 0.01718 (13) | 0.01466 (14) | 0.02154 (13) | 0.00040 (5) | 0.00972 (8) | 0.00082 (5) |
Geometric parameters (Å, º) top
C1—N1 | 1.344 (3) | C5—O2 | 1.246 (3) |
C1—C2 | 1.391 (3) | C5—O3 | 1.249 (3) |
C1—C6 | 1.514 (3) | C6—O4 | 1.232 (3) |
C2—N2 | 1.342 (3) | C6—O1 | 1.266 (3) |
C2—C5 | 1.515 (3) | Cd1—N1 | 2.342 (2) |
C3—N2 | 1.326 (3) | Cd1—O1 | 2.486 (2) |
C3—C4 | 1.380 (4) | Cd1—O1i | 2.272 (2) |
C3—H3 | 0.9300 | Cd1—O2ii | 2.275 (2) |
C4—N1 | 1.336 (3) | Cd1—O3iii | 2.224 (2) |
C4—H4 | 0.9300 | Cd1—O4iv | 2.332 (2) |
| | | |
N1—C1—C2 | 120.6 (2) | C6—O1—Cd1i | 123.58 (15) |
N1—C1—C6 | 116.0 (2) | C6—O1—Cd1 | 110.75 (15) |
C2—C1—C6 | 123.3 (2) | Cd1i—O1—Cd1 | 109.98 (7) |
N2—C2—C1 | 121.6 (2) | C5—O2—Cd1v | 130.22 (16) |
N2—C2—C5 | 116.1 (2) | C5—O3—Cd1vi | 115.81 (16) |
C1—C2—C5 | 122.2 (2) | C6—O4—Cd1vii | 128.77 (16) |
N2—C3—C4 | 123.0 (2) | O3iii—Cd1—O1i | 112.34 (7) |
N2—C3—H3 | 118.5 | O3iii—Cd1—O2ii | 81.08 (6) |
C4—C3—H3 | 118.5 | O1i—Cd1—O2ii | 92.19 (8) |
N1—C4—C3 | 120.5 (2) | O3iii—Cd1—O4iv | 102.10 (7) |
N1—C4—H4 | 119.8 | O1i—Cd1—O4iv | 81.42 (8) |
C3—C4—H4 | 119.8 | O2ii—Cd1—O4iv | 173.55 (7) |
O2—C5—O3 | 125.3 (2) | O3iii—Cd1—N1 | 110.51 (8) |
O2—C5—C2 | 118.3 (2) | O1i—Cd1—N1 | 136.61 (7) |
O3—C5—C2 | 116.3 (2) | O2ii—Cd1—N1 | 100.86 (7) |
O4—C6—O1 | 126.7 (2) | O4iv—Cd1—N1 | 83.38 (7) |
O4—C6—C1 | 118.9 (2) | O3iii—Cd1—O1 | 170.69 (7) |
O1—C6—C1 | 114.39 (19) | O1i—Cd1—O1 | 70.02 (7) |
C4—N1—C1 | 117.8 (2) | O2ii—Cd1—O1 | 89.89 (6) |
C4—N1—Cd1 | 125.35 (17) | O4iv—Cd1—O1 | 87.11 (7) |
C1—N1—Cd1 | 116.75 (15) | N1—Cd1—O1 | 68.82 (7) |
C3—N2—C2 | 116.5 (2) | | |
| | | |
N1—C1—C2—N2 | −3.0 (4) | C1—C6—O1—Cd1 | 40.6 (2) |
C6—C1—C2—N2 | 173.0 (2) | O3—C5—O2—Cd1v | 121.8 (2) |
N1—C1—C2—C5 | 175.3 (2) | C2—C5—O2—Cd1v | −60.9 (3) |
C6—C1—C2—C5 | −8.8 (3) | O2—C5—O3—Cd1vi | −14.8 (3) |
N2—C3—C4—N1 | −1.2 (5) | C2—C5—O3—Cd1vi | 167.93 (15) |
N2—C2—C5—O2 | −47.1 (3) | O1—C6—O4—Cd1vii | 97.7 (3) |
C1—C2—C5—O2 | 134.6 (2) | C1—C6—O4—Cd1vii | −80.1 (3) |
N2—C2—C5—O3 | 130.4 (2) | C4—N1—Cd1—O3iii | 0.5 (2) |
C1—C2—C5—O3 | −48.0 (3) | C1—N1—Cd1—O3iii | 176.01 (15) |
N1—C1—C6—O4 | 140.9 (2) | C4—N1—Cd1—O1i | 171.02 (18) |
C2—C1—C6—O4 | −35.2 (3) | C1—N1—Cd1—O1i | −13.5 (2) |
N1—C1—C6—O1 | −37.2 (3) | C4—N1—Cd1—O2ii | −83.9 (2) |
C2—C1—C6—O1 | 146.7 (2) | C1—N1—Cd1—O2ii | 91.56 (16) |
C3—C4—N1—C1 | −1.6 (4) | C4—N1—Cd1—O4iv | 101.0 (2) |
C3—C4—N1—Cd1 | 173.9 (2) | C1—N1—Cd1—O4iv | −83.52 (16) |
C2—C1—N1—C4 | 3.6 (3) | C4—N1—Cd1—O1 | −169.6 (2) |
C6—C1—N1—C4 | −172.7 (2) | C1—N1—Cd1—O1 | 5.94 (14) |
C2—C1—N1—Cd1 | −172.29 (17) | C6—O1—Cd1—O1i | 140.1 (2) |
C6—C1—N1—Cd1 | 11.4 (2) | Cd1i—O1—Cd1—O1i | 0.0 |
C4—C3—N2—C2 | 1.8 (4) | C6—O1—Cd1—O2ii | −127.54 (17) |
C1—C2—N2—C3 | 0.3 (4) | Cd1i—O1—Cd1—O2ii | 92.37 (9) |
C5—C2—N2—C3 | −178.1 (2) | C6—O1—Cd1—O4iv | 58.17 (17) |
O4—C6—O1—Cd1i | −3.6 (3) | Cd1i—O1—Cd1—O4iv | −81.91 (9) |
C1—C6—O1—Cd1i | 174.26 (14) | C6—O1—Cd1—N1 | −25.84 (15) |
O4—C6—O1—Cd1 | −137.3 (2) | Cd1i—O1—Cd1—N1 | −165.93 (10) |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x, −y+3/2, z−1/2; (iii) x, y+1, z; (iv) −x+1, y+1/2, −z+3/2; (v) x, −y+3/2, z+1/2; (vi) x, y−1, z; (vii) −x+1, y−1/2, −z+3/2. |
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