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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
CCDC reference: 633900
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (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
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 = 369.20 | F(000) = 189 |
Triclinic, P1 | Dx = 1.672 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 5.1051 (10) Å | Cell parameters from 2378 reflections |
b = 6.3653 (13) Å | θ = 2.2–27.5° |
c = 12.281 (3) Å | µ = 1.21 mm−1 |
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 tube | 1569 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.011 |
φ and ω scans | θmax = 28.1°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | h = −6→5 |
Tmin = 0.761, Tmax = 0.836 | k = −8→7 |
2378 measured reflections | l = −16→16 |
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)] = 0.030 | H 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 reflections | Δρmax = 0.38 e Å−3 |
115 parameters | Δρmin = −0.28 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction 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 | x | y | z | Uiso*/Ueq | |
Co1 | 0.0000 | 0.5000 | 0.5000 | 0.02631 (15) | |
N1 | 0.0927 (3) | 0.4735 (3) | 0.33096 (13) | 0.0283 (3) | |
C1 | 0.0028 (4) | 0.6109 (3) | 0.28416 (16) | 0.0288 (4) | |
N2 | 0.1757 (5) | 0.4895 (4) | 0.11013 (16) | 0.0470 (5) | |
C3 | 0.2597 (4) | 0.3504 (4) | 0.15644 (17) | 0.0358 (4) | |
C4 | 0.2208 (4) | 0.3433 (3) | 0.26732 (17) | 0.0330 (4) | |
H4A | 0.2853 | 0.2459 | 0.2978 | 0.040* | |
C5 | 0.3975 (6) | 0.1972 (5) | 0.0849 (2) | 0.0508 (6) | |
H5A | 0.4071 | 0.2241 | 0.0111 | 0.076* | |
H5B | 0.2918 | 0.0403 | 0.0792 | 0.076* | |
H5C | 0.5815 | 0.2296 | 0.1188 | 0.076* | |
C2 | 0.0463 (5) | 0.6189 (4) | 0.17453 (18) | 0.0430 (5) | |
H2A | −0.0163 | 0.7174 | 0.1442 | 0.052* | |
O2 | −0.1853 (3) | 0.7186 (2) | 0.45461 (11) | 0.0309 (3) | |
O1 | −0.2477 (4) | 0.8709 (3) | 0.31392 (13) | 0.0417 (4) | |
C6 | −0.1560 (4) | 0.7479 (3) | 0.35608 (16) | 0.0284 (4) | |
O1W | 0.3649 (3) | 0.7735 (3) | 0.55874 (15) | 0.0392 (4) | |
H1WA | 0.497 (6) | 0.792 (4) | 0.525 (2) | 0.037 (7)* | |
H1WB | 0.355 (6) | 0.888 (5) | 0.590 (2) | 0.041 (7)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0318 (2) | 0.0293 (2) | 0.0245 (2) | 0.01763 (15) | 0.01167 (13) | 0.00822 (14) |
N1 | 0.0324 (8) | 0.0310 (8) | 0.0264 (8) | 0.0160 (6) | 0.0109 (6) | 0.0081 (6) |
C1 | 0.0322 (9) | 0.0310 (9) | 0.0271 (9) | 0.0148 (7) | 0.0104 (7) | 0.0080 (7) |
N2 | 0.0590 (12) | 0.0649 (13) | 0.0293 (9) | 0.0344 (10) | 0.0181 (8) | 0.0145 (9) |
C3 | 0.0362 (10) | 0.0437 (11) | 0.0289 (9) | 0.0183 (9) | 0.0127 (8) | 0.0037 (8) |
C4 | 0.0373 (10) | 0.0364 (10) | 0.0319 (10) | 0.0214 (8) | 0.0116 (8) | 0.0078 (8) |
C5 | 0.0558 (14) | 0.0594 (15) | 0.0410 (12) | 0.0312 (12) | 0.0215 (11) | 0.0013 (11) |
C2 | 0.0601 (14) | 0.0548 (13) | 0.0303 (10) | 0.0354 (11) | 0.0146 (9) | 0.0178 (9) |
O2 | 0.0372 (7) | 0.0341 (7) | 0.0297 (7) | 0.0215 (6) | 0.0145 (5) | 0.0093 (5) |
O1 | 0.0589 (10) | 0.0407 (8) | 0.0387 (8) | 0.0328 (7) | 0.0106 (7) | 0.0122 (6) |
C6 | 0.0306 (9) | 0.0265 (8) | 0.0309 (9) | 0.0144 (7) | 0.0070 (7) | 0.0054 (7) |
O1W | 0.0347 (8) | 0.0327 (8) | 0.0514 (9) | 0.0162 (6) | 0.0164 (7) | 0.0049 (7) |
Geometric parameters (Å, º) top
Co1—O2 | 2.0763 (14) | C3—C4 | 1.389 (3) |
Co1—O2i | 2.0763 (14) | C3—C5 | 1.507 (3) |
Co1—O1W | 2.0854 (19) | C4—H4A | 0.9300 |
Co1—O1Wi | 2.0854 (19) | C5—H5A | 0.9600 |
Co1—N1 | 2.1176 (16) | C5—H5B | 0.9600 |
Co1—N1i | 2.1176 (16) | C5—H5C | 0.9600 |
N1—C1 | 1.335 (3) | C2—H2A | 0.9300 |
N1—C4 | 1.335 (2) | O2—C6 | 1.271 (2) |
C1—C2 | 1.379 (3) | O1—C6 | 1.229 (2) |
C1—C6 | 1.519 (2) | O1W—H1WA | 0.79 (3) |
N2—C3 | 1.325 (3) | O1W—H1WB | 0.76 (3) |
N2—C2 | 1.340 (3) | | |
| | | |
O2—Co1—O2i | 180.00 (7) | N2—C3—C4 | 121.44 (18) |
O2—Co1—O1W | 90.19 (6) | N2—C3—C5 | 118.1 (2) |
O2i—Co1—O1W | 89.81 (6) | C4—C3—C5 | 120.5 (2) |
O2—Co1—O1Wi | 89.81 (6) | N1—C4—C3 | 121.27 (19) |
O2i—Co1—O1Wi | 90.19 (6) | N1—C4—H4A | 119.4 |
O1W—Co1—O1Wi | 180.00 (8) | C3—C4—H4A | 119.4 |
O2—Co1—N1 | 78.97 (6) | C3—C5—H5A | 109.5 |
O2i—Co1—N1 | 101.03 (6) | C3—C5—H5B | 109.5 |
O1W—Co1—N1 | 91.70 (8) | H5A—C5—H5B | 109.5 |
O1Wi—Co1—N1 | 88.30 (8) | C3—C5—H5C | 109.5 |
O2—Co1—N1i | 101.03 (6) | H5A—C5—H5C | 109.5 |
O2i—Co1—N1i | 78.97 (6) | H5B—C5—H5C | 109.5 |
O1W—Co1—N1i | 88.30 (8) | N2—C2—C1 | 122.3 (2) |
O1Wi—Co1—N1i | 91.70 (8) | N2—C2—H2A | 118.9 |
N1—Co1—N1i | 180.000 (1) | C1—C2—H2A | 118.9 |
C1—N1—C4 | 117.60 (16) | C6—O2—Co1 | 116.58 (11) |
C1—N1—Co1 | 112.11 (12) | O1—C6—O2 | 126.44 (17) |
C4—N1—Co1 | 130.29 (14) | O1—C6—C1 | 117.97 (17) |
N1—C1—C2 | 120.57 (17) | O2—C6—C1 | 115.57 (16) |
N1—C1—C6 | 116.66 (16) | Co1—O1W—H1WA | 122.1 (19) |
C2—C1—C6 | 122.74 (18) | Co1—O1W—H1WB | 119 (2) |
C3—N2—C2 | 116.84 (18) | H1WA—O1W—H1WB | 110 (3) |
Symmetry code: (i) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O2ii | 0.79 (3) | 1.98 (3) | 2.727 (2) | 156.45 |
O1W—H1WB···O1iii | 0.76 (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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