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In the title compound, [Co(C7H3NO4)(C6H6N2O)(H2O)2], the CoII atom is in a distorted octa­hedral coordination geometry, with the isonicotinamide and pyridine-2,6-dicarboxyl­ate ligands in equatorial positions and the water mol­ecules in axial positions. The mol­ecules are linked by O—H...O and N—H...O hydrogen bonds into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011245/ci2309sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011245/ci2309Isup2.hkl
Contains datablock I

CCDC reference: 642947

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.030
  • wR factor = 0.073
  • Data-to-parameter ratio = 11.1

checkCIF/PLATON results

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Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.45
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2006); program(s) used to refine structure: SHELXTL; molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: enCIFer (Allen et al., 2004) and publCIF (Westrip, 2007).

trans-Diaqua(isonicotinamide-κN)(pyridine-2,6-dicarboxylate- κ3N,O,O')cobalt(III) top
Crystal data top
[Co(C7H3NO4)(C6H6N2O)(H2O)2]F(000) = 1560
Mr = 382.19Dx = 1.714 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 6592 reflections
a = 17.7893 (8) Åθ = 2.4–25.4°
b = 10.9635 (8) ŵ = 1.20 mm1
c = 15.7479 (9) ÅT = 291 K
β = 105.295 (2)°Prism, violet
V = 2962.6 (3) Å30.28 × 0.17 × 0.13 mm
Z = 8
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
2611 independent reflections
Radiation source: fine-focus sealed tube2167 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
Detector resolution: 0.83 pixels mm-1θmax = 25.0°, θmin = 2.2°
ω scansh = 2121
Absorption correction: analytical
(SHELXTL; Sheldrick, 2006)
k = 1313
Tmin = 0.695, Tmax = 0.890l = 1818
11779 measured reflections
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.073H atoms treated by a mixture of independent and constrained refinement
S = 0.96 w = 1/[σ2(Fo2) + (0.042P)2]
where P = (Fo2 + 2Fc2)/3
2611 reflections(Δ/σ)max = 0.001
235 parametersΔρmax = 0.39 e Å3
6 restraintsΔρmin = 0.20 e Å3
Special details top

Experimental. C-bound H atoms were placed in geometrically idealized positions and refined using a riding model with C—H = 0.93 Å. O– and N-bound H atoms were located in a difference map and their positional parameters were refined with distance restraints [O—H = 0.85 and N—H = 0.90 Å]. The Uiso(H) values were set at 1.2Ueq of carrier atoms.

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
Co10.393989 (16)0.15703 (2)1.016289 (18)0.02773 (12)
O10.45475 (9)0.15989 (13)0.91538 (10)0.0339 (4)
H1A0.4305 (12)0.186 (2)0.8656 (9)0.041*
H1B0.4697 (13)0.0911 (12)0.9042 (15)0.041*
O20.33020 (9)0.16256 (16)1.11210 (11)0.0422 (4)
H2A0.3468 (14)0.153 (2)1.1668 (7)0.051*
H2B0.2818 (6)0.162 (2)1.1011 (17)0.051*
O30.49235 (8)0.07015 (12)1.10465 (9)0.0325 (4)
O40.59653 (9)0.10730 (14)1.21689 (9)0.0371 (4)
O50.32816 (8)0.31451 (13)0.95453 (10)0.0336 (4)
O60.32817 (9)0.51736 (14)0.96214 (11)0.0491 (5)
O70.13323 (11)0.23928 (14)0.74042 (11)0.0572 (5)
N10.45724 (9)0.29792 (14)1.07962 (11)0.0258 (4)
N20.32834 (9)0.01163 (15)0.95167 (11)0.0298 (4)
N30.20067 (13)0.38935 (17)0.82205 (14)0.0435 (5)
H3A0.2367 (11)0.419 (2)0.8667 (11)0.052*
H3B0.1681 (11)0.4431 (18)0.7882 (13)0.052*
C20.52268 (11)0.27527 (19)1.14289 (13)0.0268 (5)
C30.56692 (14)0.3706 (2)1.18636 (16)0.0407 (6)
H30.61290.35581.22960.049*
C40.54178 (14)0.4890 (2)1.16462 (17)0.0495 (7)
H40.57090.55441.19340.059*
C50.47335 (13)0.5100 (2)1.10008 (15)0.0408 (6)
H50.45570.58911.08540.049*
C60.43205 (12)0.41133 (17)1.05823 (14)0.0286 (5)
C70.53967 (12)0.14005 (19)1.15767 (13)0.0269 (5)
C80.35635 (12)0.41660 (18)0.98547 (14)0.0312 (5)
C100.27062 (14)0.0334 (2)0.87983 (16)0.0470 (7)
H100.25990.11380.86180.056*
C110.22639 (14)0.0578 (2)0.83133 (16)0.0480 (7)
H110.18720.03840.78120.058*
C120.23984 (12)0.17782 (18)0.85663 (14)0.0294 (5)
C130.30021 (13)0.20104 (19)0.93008 (14)0.0316 (5)
H130.31220.28070.94910.038*
C140.34272 (12)0.10461 (19)0.97520 (14)0.0317 (5)
H140.38340.12171.02450.038*
C150.18708 (13)0.27266 (19)0.80171 (14)0.0338 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02599 (18)0.01949 (17)0.03017 (18)0.00008 (11)0.00590 (12)0.00188 (12)
O10.0384 (9)0.0268 (8)0.0302 (9)0.0069 (7)0.0022 (7)0.0007 (7)
O20.0284 (9)0.0617 (11)0.0316 (9)0.0004 (8)0.0008 (7)0.0064 (8)
O30.0305 (8)0.0249 (8)0.0338 (8)0.0030 (6)0.0062 (7)0.0024 (7)
O40.0350 (9)0.0378 (9)0.0299 (8)0.0074 (7)0.0065 (7)0.0008 (7)
O50.0302 (8)0.0239 (8)0.0374 (9)0.0010 (6)0.0074 (7)0.0002 (7)
O60.0449 (10)0.0253 (9)0.0635 (11)0.0052 (7)0.0097 (8)0.0069 (8)
O70.0650 (12)0.0258 (9)0.0540 (11)0.0024 (8)0.0317 (9)0.0004 (8)
N10.0240 (9)0.0217 (9)0.0281 (9)0.0004 (7)0.0005 (8)0.0011 (7)
N20.0302 (10)0.0221 (9)0.0325 (10)0.0018 (7)0.0001 (8)0.0031 (8)
N30.0516 (13)0.0213 (10)0.0436 (13)0.0042 (9)0.0120 (10)0.0006 (9)
C20.0217 (11)0.0296 (12)0.0255 (11)0.0005 (9)0.0004 (9)0.0030 (9)
C30.0294 (13)0.0348 (13)0.0466 (15)0.0031 (10)0.0100 (11)0.0049 (11)
C40.0435 (15)0.0269 (13)0.0624 (17)0.0081 (11)0.0138 (12)0.0084 (12)
C50.0386 (13)0.0219 (12)0.0538 (15)0.0005 (10)0.0017 (11)0.0019 (11)
C60.0267 (11)0.0211 (11)0.0342 (12)0.0001 (9)0.0016 (9)0.0000 (9)
C70.0231 (11)0.0307 (12)0.0239 (11)0.0038 (9)0.0007 (9)0.0004 (9)
C80.0290 (12)0.0232 (12)0.0368 (13)0.0029 (9)0.0006 (10)0.0046 (10)
C100.0470 (15)0.0199 (11)0.0559 (16)0.0002 (10)0.0186 (12)0.0024 (11)
C110.0460 (15)0.0245 (12)0.0527 (15)0.0004 (11)0.0236 (12)0.0041 (11)
C120.0303 (12)0.0229 (11)0.0309 (12)0.0014 (9)0.0007 (10)0.0015 (9)
C130.0360 (12)0.0200 (10)0.0335 (12)0.0003 (9)0.0002 (10)0.0041 (9)
C140.0301 (12)0.0289 (12)0.0294 (12)0.0020 (9)0.0038 (9)0.0022 (10)
C150.0386 (13)0.0230 (12)0.0324 (12)0.0032 (9)0.0035 (10)0.0008 (10)
Geometric parameters (Å, º) top
Co1—N12.0135 (16)N3—H3A0.882 (10)
Co1—N22.0769 (17)N3—H3B0.897 (10)
Co1—O22.1145 (17)C2—C31.377 (3)
Co1—O12.1449 (17)C2—C71.519 (3)
Co1—O32.1496 (14)C3—C41.386 (3)
Co1—O52.1673 (14)C3—H30.93
O1—H1A0.839 (10)C4—C51.384 (3)
O1—H1B0.834 (10)C4—H40.93
O2—H2A0.841 (10)C5—C61.375 (3)
O2—H2B0.832 (10)C5—H50.93
O3—C71.274 (2)C6—C81.522 (3)
O4—C71.235 (2)C10—C111.373 (3)
O5—C81.270 (2)C10—H100.93
O6—C81.229 (2)C11—C121.378 (3)
O7—C151.223 (3)C11—H110.93
N1—C61.334 (2)C12—C131.379 (3)
N1—C21.341 (2)C12—C151.511 (3)
N2—C141.333 (3)C13—C141.382 (3)
N2—C101.334 (3)C13—H130.93
N3—C151.325 (3)C14—H140.93
N1—Co1—N2179.59 (7)C2—C3—H3120.6
N1—Co1—O287.68 (7)C4—C3—H3120.6
N2—Co1—O291.91 (7)C5—C4—C3120.1 (2)
N1—Co1—O191.77 (6)C5—C4—H4120.0
N2—Co1—O188.64 (6)C3—C4—H4120.0
O2—Co1—O1176.75 (6)C6—C5—C4118.4 (2)
N1—Co1—O376.48 (6)C6—C5—H5120.8
N2—Co1—O3103.50 (6)C4—C5—H5120.8
O2—Co1—O392.82 (6)N1—C6—C5120.74 (19)
O1—Co1—O390.16 (6)N1—C6—C8113.39 (17)
N1—Co1—O577.08 (6)C5—C6—C8125.87 (18)
N2—Co1—O5102.95 (6)O4—C7—O3126.04 (19)
O2—Co1—O588.24 (6)O4—C7—C2119.34 (18)
O1—Co1—O588.52 (6)O3—C7—C2114.61 (17)
O3—Co1—O5153.47 (6)O6—C8—O5126.09 (19)
Co1—O1—H1A117.5 (17)O6—C8—C6118.01 (18)
Co1—O1—H1B113.3 (16)O5—C8—C6115.90 (17)
H1A—O1—H1B103 (2)N2—C10—C11122.8 (2)
Co1—O2—H2A128.1 (18)N2—C10—H10118.6
Co1—O2—H2B124.8 (18)C11—C10—H10118.6
H2A—O2—H2B106 (2)C10—C11—C12120.3 (2)
C7—O3—Co1116.24 (12)C10—C11—H11119.9
C8—O5—Co1114.71 (12)C12—C11—H11119.9
C6—N1—C2121.87 (17)C11—C12—C13117.16 (19)
C6—N1—Co1118.89 (13)C11—C12—C15117.24 (19)
C2—N1—Co1119.22 (14)C13—C12—C15125.60 (19)
C14—N2—C10117.09 (18)C12—C13—C14119.31 (19)
C14—N2—Co1123.76 (14)C12—C13—H13120.3
C10—N2—Co1119.06 (14)C14—C13—H13120.3
C15—N3—H3A127.0 (17)N2—C14—C13123.33 (19)
C15—N3—H3B116.2 (16)N2—C14—H14118.3
H3A—N3—H3B117 (2)C13—C14—H14118.3
N1—C2—C3119.94 (19)O7—C15—N3122.3 (2)
N1—C2—C7113.17 (17)O7—C15—C12119.01 (19)
C3—C2—C7126.89 (19)N3—C15—C12118.67 (19)
C2—C3—C4118.9 (2)
N1—Co1—O3—C74.65 (15)C3—C4—C5—C60.6 (4)
N2—Co1—O3—C7174.92 (15)C2—N1—C6—C50.8 (3)
O2—Co1—O3—C782.28 (15)Co1—N1—C6—C5179.78 (17)
O1—Co1—O3—C796.43 (15)C2—N1—C6—C8179.44 (19)
O5—Co1—O3—C79.4 (2)Co1—N1—C6—C80.5 (2)
N1—Co1—O5—C81.45 (15)C4—C5—C6—N10.3 (4)
N2—Co1—O5—C8178.13 (15)C4—C5—C6—C8179.4 (2)
O2—Co1—O5—C886.57 (16)Co1—O3—C7—O4175.04 (17)
O1—Co1—O5—C893.60 (15)Co1—O3—C7—C26.0 (2)
O3—Co1—O5—C86.2 (2)N1—C2—C7—O4176.84 (19)
O2—Co1—N1—C687.73 (16)C3—C2—C7—O43.7 (3)
O1—Co1—N1—C689.06 (16)N1—C2—C7—O34.1 (3)
O3—Co1—N1—C6178.81 (17)C3—C2—C7—O3175.4 (2)
O5—Co1—N1—C60.99 (15)Co1—O5—C8—O6178.3 (2)
O2—Co1—N1—C291.25 (16)Co1—O5—C8—C61.6 (2)
O1—Co1—N1—C291.95 (16)N1—C6—C8—O6179.1 (2)
O3—Co1—N1—C22.21 (15)C5—C6—C8—O61.2 (4)
O5—Co1—N1—C2179.97 (17)N1—C6—C8—O50.8 (3)
O2—Co1—N2—C1483.80 (18)C5—C6—C8—O5178.9 (2)
O1—Co1—N2—C1499.40 (18)C14—N2—C10—C110.6 (4)
O3—Co1—N2—C149.6 (2)Co1—N2—C10—C11177.4 (2)
O5—Co1—N2—C14172.43 (17)N2—C10—C11—C120.9 (4)
O2—Co1—N2—C1099.62 (18)C10—C11—C12—C131.8 (4)
O1—Co1—N2—C1077.18 (18)C10—C11—C12—C15178.0 (2)
O3—Co1—N2—C10167.02 (17)C11—C12—C13—C141.3 (3)
O5—Co1—N2—C1011.0 (2)C15—C12—C13—C14178.6 (2)
C6—N1—C2—C31.6 (3)C10—N2—C14—C131.2 (3)
Co1—N1—C2—C3179.49 (16)Co1—N2—C14—C13177.87 (16)
C6—N1—C2—C7178.91 (18)C12—C13—C14—N20.3 (3)
Co1—N1—C2—C70.0 (2)C11—C12—C15—O73.2 (4)
N1—C2—C3—C41.2 (4)C13—C12—C15—O7176.6 (2)
C7—C2—C3—C4179.3 (2)C11—C12—C15—N3177.1 (2)
C2—C3—C4—C50.1 (4)C13—C12—C15—N33.1 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O7i0.84 (1)1.94 (1)2.769 (2)172 (2)
O1—H1B···O3ii0.83 (1)1.91 (1)2.739 (2)172 (2)
O2—H2A···O4iii0.84 (1)1.91 (1)2.732 (2)166 (3)
O2—H2B···O5iv0.83 (1)1.94 (1)2.746 (2)163 (2)
N3—H3A···O6v0.88 (1)2.02 (1)2.901 (2)174 (2)
N3—H3B···O4vi0.90 (1)2.32 (1)3.204 (2)170 (2)
Symmetry codes: (i) x+1/2, y+1/2, z+3/2; (ii) x+1, y, z+2; (iii) x+1, y, z+5/2; (iv) x+1/2, y+1/2, z+2; (v) x, y1, z; (vi) x1/2, y1/2, z1/2.
 

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