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The Co atom, the pyrazine heterocycle and the phthalate dianion are in special positions in the crystal structure of the title compound, [Co(C4H4N2)(H2O)4](C8H4O4); the Co atom and the N-heterocycle are located on sites of mmm symmetry, whereas the dianion is disordered over a 2mm site. The four water ligands constitute a square plane surrounding the Co atom, and the other two coordination sites are occupied by the N atoms of two different N-heterocycles. The cationic entity propagates as a linear μ-pyrazine-bridged chain that runs along the a axis of the orthorhombic unit cell. The dianion interacts with the Co atom through hydrogen bonds.
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803021573/bt6353sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536803021573/bt6353Isup2.hkl |
CCDC reference: 226636
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: difference Fourier synthesis, with Co at (1/2, 1/2, 1/2); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[[tetraaquacobalt(II)]-µ-pyrazine] phthalate] top
Crystal data top
[Co(C4H4N2)(H2O)4](C8H4O4) | Dx = 1.794 Mg m−3 |
Mr = 375.20 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Immm | Cell parameters from 2933 reflections |
a = 7.1791 (5) Å | θ = 2.9–28.4° |
b = 9.4033 (6) Å | µ = 1.28 mm−1 |
c = 10.2886 (7) Å | T = 298 K |
V = 694.55 (8) Å3 | Prism, orange |
Z = 2 | 0.45 × 0.28 × 0.27 mm |
F(000) = 386 |
Data collection top
Bruker APEX area-detector diffractometer | 480 independent reflections |
Radiation source: fine-focus sealed tube | 472 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.053 |
φ and ω scans | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −9→9 |
Tmin = 0.437, Tmax = 0.708 | k = −12→11 |
2970 measured reflections | l = −13→13 |
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)] = 0.096 | H-atom parameters constrained |
wR(F2) = 0.297 | w = 1/[σ2(Fo2) + (0.1108P)2 + 25.7589P] where P = (Fo2 + 2Fc2)/3 |
S = 1.23 | (Δ/σ)max = 0.001 |
480 reflections | Δρmax = 1.67 e Å−3 |
47 parameters | Δρmin = −1.59 e Å−3 |
8 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.05 (2) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.5000 | 0.5000 | 0.5000 | 0.018 (1) | |
O1w | 0.5000 | 0.652 (1) | 0.6442 (9) | 0.035 (2) | |
O1 | 0.216 (2) | 0.618 (1) | 0.826 (1) | 0.038 (3) | 0.50 |
N1 | 0.193 (2) | 0.5000 | 0.5000 | 0.026 (3) | |
C1 | 0.0000 | 0.5000 | 0.9321 (5) | 0.043 (5) | |
C2 | −0.166 (1) | 0.5000 | 0.8598 (7) | 0.046 (4) | |
C3 | −0.336 (2) | 0.5000 | 0.9316 (5) | 0.052 (9) | 0.50 |
C4 | 0.095 (2) | 0.381 (1) | 0.5000 | 0.033 (3) | |
H1w | 0.4014 | 0.6486 | 0.6844 | 0.042* | |
H2 | −0.1648 | 0.5000 | 0.7694 | 0.056* | 0.50 |
H3 | −0.4491 | 0.5000 | 0.8872 | 0.062* | 0.50 |
H4 | 0.1580 | 0.2947 | 0.5000 | 0.040* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.013 (2) | 0.020 (2) | 0.022 (2) | 0.000 | 0.000 | 0.000 |
O1w | 0.037 (5) | 0.034 (5) | 0.033 (5) | 0.000 | 0.000 | −0.007 (4) |
O1 | 0.027 (7) | 0.036 (7) | 0.051 (8) | 0.003 (5) | 0.021 (6) | −0.001 (6) |
N1 | 0.016 (6) | 0.032 (7) | 0.030 (7) | 0.000 | 0.000 | 0.000 |
C1 | 0.08 (2) | 0.018 (8) | 0.03 (1) | 0.000 | 0.000 | 0.000 |
C2 | 0.07 (1) | 0.035 (7) | 0.032 (7) | 0.000 | −0.018 (7) | 0.000 |
C3 | 0.08 (2) | 0.04 (2) | 0.04 (2) | 0.000 | −0.01 (2) | 0.000 |
C4 | 0.027 (7) | 0.022 (6) | 0.052 (8) | 0.001 (5) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Co1—O1w | 2.062 (9) | C1—C2iv | 1.404 (9) |
Co1—O1wi | 2.062 (9) | C1—C2 | 1.404 (9) |
Co1—O1wii | 2.062 (9) | C2—C3 | 1.43 (1) |
Co1—O1wiii | 2.062 (9) | C3—C3vii | 1.41 (1) |
Co1—N1 | 2.20 (1) | C4—C4viii | 1.37 (3) |
Co1—N1ii | 2.20 (1) | O1w—H1w | 0.82 |
O1—C2iv | 1.21 (1) | C2—H2 | 0.93 |
N1—C4 | 1.32 (1) | C3—H3 | 0.93 |
N1—C4v | 1.32 (1) | C4—H4 | 0.93 |
C1—C1vi | 1.40 (1) | ||
O1w—Co1—O1wi | 88.0 (6) | C4—N1—Co1 | 122.2 (7) |
O1w—Co1—O1wii | 180.0 (1) | C4v—N1—Co1 | 122.2 (7) |
O1w—Co1—O1wiii | 92.0 (6) | C1vi—C1—C2iv | 122.0 (4) |
O1w—Co1—N1 | 90.0 (1) | C1vi—C1—C2 | 122.0 (4) |
O1w—Co1—N1ii | 90.0 (1) | C2iv—C1—C2 | 116.0 (8) |
O1wi—Co1—O1wii | 92.0 (6) | C1—C2—C3 | 116.9 (7) |
O1wi—Co1—O1wiii | 180.0 (1) | C3vii—C3—C2 | 121.1 (4) |
O1wi—Co1—N1 | 90.0 (1) | N1—C4—C4viii | 122.2 (7) |
O1wi—Co1—N1ii | 90.0 (1) | Co1—O1w—H1w | 109.5 |
O1wii—Co1—O1wiii | 88.0 (6) | C1—C2—H2 | 121.6 |
O1wii—Co1—N1 | 90.0 (1) | C3—C2—H2 | 121.6 |
O1wii—Co1—N1ii | 90.0 (1) | C3vii—C3—H3 | 119.4 |
O1wiii—Co1—N1 | 90.0 (1) | C2—C3—H3 | 119.4 |
O1wiii—Co1—N1ii | 90.0 (1) | N1—C4—H4 | 118.9 |
N1—Co1—N1ii | 180.0 (1) | C4viii—C4—H4 | 118.9 |
C4—N1—C4v | 116 (2) | ||
O1wii—Co1—N1—C4 | 46.0 (3) | O1wiii—Co1—N1—C4v | −46.0 (3) |
O1w—Co1—N1—C4 | −134.0 (3) | N1ii—Co1—N1—C4v | 0.0 |
O1wi—Co1—N1—C4 | −46.0 (3) | C1vi—C1—C2—C3 | 0.0 (1) |
O1wiii—Co1—N1—C4 | 134.0 (3) | C2iv—C1—C2—C3 | 180.0 (1) |
N1ii—Co1—N1—C4 | 180.0 | C1—C2—C3—C3vii | 0.0 (1) |
O1wii—Co1—N1—C4v | −134.0 (3) | C4v—N1—C4—C4viii | 0.0 |
O1w—Co1—N1—C4v | 46.0 (3) | Co1—N1—C4—C4viii | 180.0 |
O1wi—Co1—N1—C4v | 134.0 (3) |
Symmetry codes: (i) −x+1, −y+1, z; (ii) −x+1, −y+1, −z+1; (iii) x, y, −z+1; (iv) −x, −y+1, z; (v) x, −y+1, −z+1; (vi) −x, −y+1, −z+2; (vii) x, y, −z+2; (viii) −x, y, z. |