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The title compound, [Co(C6H6N2O2)2(H2O)2], was obtained from Co(CH3COO)2·6H2O and 2-methyl­pyrazine-5-carboxylic acid. The crystal structure reveals that the Co atom is located on a crystallographic inversion center and is six-coordinated in a distorted octa­hedral geometry by 2-methyl­pyrazine-5-carboxyl­ate anions and water mol­ecules. The structure is stabilized both by hydrogen bonds forming a two-dimensional network parallel to the ab plane and by π–π stacking inter­actions between the 2-methyl­pyrazine-5-carboxyl­ate ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052263/kj2039sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052263/kj2039Isup2.hkl
Contains datablock I

CCDC reference: 633900

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.030
  • wR factor = 0.084
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O2 .. 5.18 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C5 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
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 2 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Diaquabis(2-methylpyrazine-5-carboxylato)cobalt(II) top
Crystal data top
[Co(C6H6N2O2)2(H2O)2]Z = 1
Mr = 369.20F(000) = 189
Triclinic, P1Dx = 1.672 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.1051 (10) ÅCell parameters from 2378 reflections
b = 6.3653 (13) Åθ = 2.2–27.5°
c = 12.281 (3) ŵ = 1.21 mm1
α = 103.53 (3)°T = 298 K
β = 91.06 (3)°Block, red
γ = 108.28 (3)°0.29 × 0.19 × 0.15 mm
V = 366.59 (16) Å3
Data collection top
Bruker APEX-II CCD area-detector
diffractometer
1627 independent reflections
Radiation source: fine-focus sealed tube1569 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.011
φ and ω scansθmax = 28.1°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 65
Tmin = 0.761, Tmax = 0.836k = 87
2378 measured reflectionsl = 1616
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.030H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.084 w = 1/[σ2(Fo2) + (0.0519P)2 + 0.1476P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.024
1627 reflectionsΔρmax = 0.38 e Å3
115 parametersΔρmin = 0.28 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.023 (6)
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
xyzUiso*/Ueq
Co10.00000.50000.50000.02631 (15)
N10.0927 (3)0.4735 (3)0.33096 (13)0.0283 (3)
C10.0028 (4)0.6109 (3)0.28416 (16)0.0288 (4)
N20.1757 (5)0.4895 (4)0.11013 (16)0.0470 (5)
C30.2597 (4)0.3504 (4)0.15644 (17)0.0358 (4)
C40.2208 (4)0.3433 (3)0.26732 (17)0.0330 (4)
H4A0.28530.24590.29780.040*
C50.3975 (6)0.1972 (5)0.0849 (2)0.0508 (6)
H5A0.40710.22410.01110.076*
H5B0.29180.04030.07920.076*
H5C0.58150.22960.11880.076*
C20.0463 (5)0.6189 (4)0.17453 (18)0.0430 (5)
H2A0.01630.71740.14420.052*
O20.1853 (3)0.7186 (2)0.45461 (11)0.0309 (3)
O10.2477 (4)0.8709 (3)0.31392 (13)0.0417 (4)
C60.1560 (4)0.7479 (3)0.35608 (16)0.0284 (4)
O1W0.3649 (3)0.7735 (3)0.55874 (15)0.0392 (4)
H1WA0.497 (6)0.792 (4)0.525 (2)0.037 (7)*
H1WB0.355 (6)0.888 (5)0.590 (2)0.041 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0318 (2)0.0293 (2)0.0245 (2)0.01763 (15)0.01167 (13)0.00822 (14)
N10.0324 (8)0.0310 (8)0.0264 (8)0.0160 (6)0.0109 (6)0.0081 (6)
C10.0322 (9)0.0310 (9)0.0271 (9)0.0148 (7)0.0104 (7)0.0080 (7)
N20.0590 (12)0.0649 (13)0.0293 (9)0.0344 (10)0.0181 (8)0.0145 (9)
C30.0362 (10)0.0437 (11)0.0289 (9)0.0183 (9)0.0127 (8)0.0037 (8)
C40.0373 (10)0.0364 (10)0.0319 (10)0.0214 (8)0.0116 (8)0.0078 (8)
C50.0558 (14)0.0594 (15)0.0410 (12)0.0312 (12)0.0215 (11)0.0013 (11)
C20.0601 (14)0.0548 (13)0.0303 (10)0.0354 (11)0.0146 (9)0.0178 (9)
O20.0372 (7)0.0341 (7)0.0297 (7)0.0215 (6)0.0145 (5)0.0093 (5)
O10.0589 (10)0.0407 (8)0.0387 (8)0.0328 (7)0.0106 (7)0.0122 (6)
C60.0306 (9)0.0265 (8)0.0309 (9)0.0144 (7)0.0070 (7)0.0054 (7)
O1W0.0347 (8)0.0327 (8)0.0514 (9)0.0162 (6)0.0164 (7)0.0049 (7)
Geometric parameters (Å, º) top
Co1—O22.0763 (14)C3—C41.389 (3)
Co1—O2i2.0763 (14)C3—C51.507 (3)
Co1—O1W2.0854 (19)C4—H4A0.9300
Co1—O1Wi2.0854 (19)C5—H5A0.9600
Co1—N12.1176 (16)C5—H5B0.9600
Co1—N1i2.1176 (16)C5—H5C0.9600
N1—C11.335 (3)C2—H2A0.9300
N1—C41.335 (2)O2—C61.271 (2)
C1—C21.379 (3)O1—C61.229 (2)
C1—C61.519 (2)O1W—H1WA0.79 (3)
N2—C31.325 (3)O1W—H1WB0.76 (3)
N2—C21.340 (3)
O2—Co1—O2i180.00 (7)N2—C3—C4121.44 (18)
O2—Co1—O1W90.19 (6)N2—C3—C5118.1 (2)
O2i—Co1—O1W89.81 (6)C4—C3—C5120.5 (2)
O2—Co1—O1Wi89.81 (6)N1—C4—C3121.27 (19)
O2i—Co1—O1Wi90.19 (6)N1—C4—H4A119.4
O1W—Co1—O1Wi180.00 (8)C3—C4—H4A119.4
O2—Co1—N178.97 (6)C3—C5—H5A109.5
O2i—Co1—N1101.03 (6)C3—C5—H5B109.5
O1W—Co1—N191.70 (8)H5A—C5—H5B109.5
O1Wi—Co1—N188.30 (8)C3—C5—H5C109.5
O2—Co1—N1i101.03 (6)H5A—C5—H5C109.5
O2i—Co1—N1i78.97 (6)H5B—C5—H5C109.5
O1W—Co1—N1i88.30 (8)N2—C2—C1122.3 (2)
O1Wi—Co1—N1i91.70 (8)N2—C2—H2A118.9
N1—Co1—N1i180.000 (1)C1—C2—H2A118.9
C1—N1—C4117.60 (16)C6—O2—Co1116.58 (11)
C1—N1—Co1112.11 (12)O1—C6—O2126.44 (17)
C4—N1—Co1130.29 (14)O1—C6—C1117.97 (17)
N1—C1—C2120.57 (17)O2—C6—C1115.57 (16)
N1—C1—C6116.66 (16)Co1—O1W—H1WA122.1 (19)
C2—C1—C6122.74 (18)Co1—O1W—H1WB119 (2)
C3—N2—C2116.84 (18)H1WA—O1W—H1WB110 (3)
Symmetry code: (i) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2ii0.79 (3)1.98 (3)2.727 (2)156.45
O1W—H1WB···O1iii0.76 (3)1.94 (3)2.675 (3)164.62
Symmetry codes: (ii) x+1, y, z; (iii) x, y+2, z+1.
 

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