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In the title complex, [Co(C6H5N2O2)2(H2O)2], the Co2+ cation lies on an inversion centre and the coordination geometry is distorted octa­hedral, with two N atoms and two O atoms from the 5-methyl­pyrazine-2-carboxyl­ate ligands in the equatorial plane. The two remaining coordination sites are occupied by two water mol­ecules. The crystal structure is stabilized by a network of O—H...O hydrogen-bonding inter­actions, forming a two-dimensional supra­molecular structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807003236/kj2044sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807003236/kj2044Isup2.hkl
Contains datablock I

CCDC reference: 634803

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.093
  • Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT144_ALERT_4_C su on alpha Small or Missing (x 10000) ..... 1 Deg. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.22
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; 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: SHELXL97.

Diaqua(5-methylpyrazine-2-carboxylato-κ2N,O)cobalt(II) top
Crystal data top
[Co(C6H3N2O2)2(H2O)2]Z = 1
Mr = 369.20F(000) = 189
Triclinic, P1Dx = 1.669 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.1068 (7) ÅCell parameters from 117 reflections
b = 6.3725 (8) Åθ = 12–20°
c = 12.290 (2) ŵ = 1.21 mm1
α = 103.5741 (1)°T = 273 K
β = 91.057 (2)°Block, yellow
γ = 108.309 (2)°0.17 × 0.13 × 0.11 mm
V = 367.26 (8) Å3
Data collection top
Bruker SMART APEX-II CCD
diffractometer
1269 independent reflections
Radiation source: fine-focus sealed tube1196 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.013
φ and ω scansθmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 46
Tmin = 0.821, Tmax = 0.879k = 67
1865 measured reflectionsl = 1414
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0477P)2 + 0.3298P]
where P = (Fo2 + 2Fc2)/3
1269 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.46 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.00000.50000.0299 (2)
O30.8649 (5)0.2740 (4)0.5589 (2)0.0419 (6)
C50.6563 (6)0.2467 (5)0.6440 (2)0.0310 (6)
O20.7489 (5)0.3700 (4)0.68592 (18)0.0443 (6)
C20.4545 (7)0.1176 (6)0.8255 (3)0.0455 (8)
H20.51830.21520.85590.055*
N20.3247 (6)0.0104 (5)0.8899 (2)0.0503 (7)
C30.2399 (6)0.1499 (5)0.8435 (3)0.0384 (7)
N10.4086 (5)0.0268 (4)0.66897 (19)0.0302 (5)
C10.4977 (6)0.1105 (5)0.7157 (2)0.0317 (6)
C40.2791 (6)0.1557 (5)0.7325 (3)0.0382 (7)
H40.21340.25190.70170.046*
O10.6858 (4)0.2183 (3)0.54552 (17)0.0343 (5)
C60.1035 (8)0.3018 (6)0.9155 (3)0.0539 (9)
H6A0.01960.21740.96000.081*
H6B0.00030.35500.86850.081*
H6C0.24270.43010.96430.081*
H3A1.000 (8)0.285 (6)0.530 (3)0.042 (10)*
H3B0.858 (8)0.392 (7)0.590 (3)0.058 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0346 (3)0.0347 (3)0.0286 (3)0.0205 (2)0.0133 (2)0.0098 (2)
O30.0353 (13)0.0365 (13)0.0556 (15)0.0179 (10)0.0174 (11)0.0054 (11)
C50.0292 (14)0.0306 (14)0.0363 (16)0.0148 (12)0.0072 (12)0.0071 (12)
O20.0600 (15)0.0458 (13)0.0418 (12)0.0359 (12)0.0104 (11)0.0131 (10)
C20.058 (2)0.058 (2)0.0363 (18)0.0362 (18)0.0150 (15)0.0182 (15)
N20.0627 (19)0.0660 (19)0.0344 (15)0.0365 (16)0.0189 (13)0.0137 (13)
C30.0368 (16)0.0453 (17)0.0356 (16)0.0196 (14)0.0128 (13)0.0058 (13)
N10.0322 (13)0.0342 (12)0.0294 (12)0.0183 (10)0.0105 (10)0.0074 (10)
C10.0310 (15)0.0338 (15)0.0342 (15)0.0155 (12)0.0093 (12)0.0090 (12)
C40.0423 (18)0.0433 (17)0.0381 (17)0.0262 (15)0.0145 (14)0.0103 (13)
O10.0379 (11)0.0390 (11)0.0345 (11)0.0228 (9)0.0146 (9)0.0111 (9)
C60.055 (2)0.063 (2)0.047 (2)0.0318 (19)0.0224 (17)0.0026 (17)
Geometric parameters (Å, º) top
Co1—O1i2.079 (2)C2—C11.380 (4)
Co1—O12.079 (2)C2—H20.9300
Co1—O32.087 (2)N2—C31.332 (4)
Co1—O3i2.087 (2)C3—C41.390 (4)
Co1—N12.116 (2)C3—C61.500 (4)
Co1—N1i2.116 (2)N1—C11.334 (4)
O3—H3A0.77 (4)N1—C41.335 (4)
O3—H3B0.77 (4)C4—H40.9300
C5—O21.233 (3)C6—H6A0.9600
C5—O11.270 (4)C6—H6B0.9600
C5—C11.515 (4)C6—H6C0.9600
C2—N21.337 (4)
O1i—Co1—O1180.000 (1)N2—C2—H2118.7
O1i—Co1—O390.17 (9)C1—C2—H2118.7
O1—Co1—O389.83 (9)C3—N2—C2116.7 (3)
O1i—Co1—O3i89.83 (9)N2—C3—C4121.0 (3)
O1—Co1—O3i90.17 (9)N2—C3—C6117.7 (3)
O3—Co1—O3i180.0C4—C3—C6121.3 (3)
O1i—Co1—N1101.14 (8)C1—N1—C4117.4 (2)
O1—Co1—N178.86 (8)C1—N1—Co1112.25 (18)
O3—Co1—N188.16 (10)C4—N1—Co1130.3 (2)
O3i—Co1—N191.84 (10)N1—C1—C2120.5 (3)
O1i—Co1—N1i78.86 (8)N1—C1—C5116.6 (2)
O1—Co1—N1i101.14 (8)C2—C1—C5122.9 (3)
O3—Co1—N1i91.84 (10)N1—C4—C3121.7 (3)
O3i—Co1—N1i88.16 (10)N1—C4—H4119.2
N1—Co1—N1i180.0C3—C4—H4119.2
Co1—O3—H3A122 (3)C5—O1—Co1116.37 (17)
Co1—O3—H3B120 (3)C3—C6—H6A109.5
H3A—O3—H3B111 (4)C3—C6—H6B109.5
O2—C5—O1126.0 (3)H6A—C6—H6B109.5
O2—C5—C1118.2 (3)C3—C6—H6C109.5
O1—C5—C1115.8 (2)H6A—C6—H6C109.5
N2—C2—C1122.6 (3)H6B—C6—H6C109.5
Symmetry code: (i) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O2ii0.77 (4)1.93 (4)2.674 (3)162 (4)
O3—H3A···O1iii0.77 (4)1.98 (4)2.728 (3)164 (4)
Symmetry codes: (ii) x, y+1, z; (iii) x+2, y, z+1.
 

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