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In the title compound, [Co(C5H3O4)2(H2O)2]·2C3H7NO, the octahedrally coordinated CoII atom lies on an inversion centre. The equatorial plane of the octahedron comprises two bidentate 1H-imidazole-4,5-di­carboxyl­ate monoanions, coordinated through the N-3 atoms, and one carboxyl­ate O atom, with two water mol­ecules in the axial coordination sites. A one-dimensional chain structure is formed by intermolecular hydrogen bonds in the equatorial plane, between the uncoordinated N atom in the imidazole ring and an uncoordinated carboxyl O atom. The two O atoms of the coordinated water mol­ecules in each chain are engaged in two hydrogen bonds with the uncoordinated carboxyl O atoms of two adjacent chains, forming a two-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023311/sj6008sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023311/sj6008Isup2.hkl
Contains datablock I

CCDC reference: 252949

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.051
  • wR factor = 0.115
  • Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O6 .. 5.17 su PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for N3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.67 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.841(19) ...... 2.11 su-Rat O3 -H3A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.841(19) ...... 2.11 su-Rat O3 -H3A 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Diaquabis(1H-imidazole-4,5-dicarboxylato-κN3)cobalt(II) N,N-dimethylformamide disolvate top
Crystal data top
[Co(C5H3O4)2(H2O)2]·2C3H7NOZ = 1
Mr = 551.34F(000) = 285
Triclinic, P1Dx = 1.594 Mg m3
Hall symbol: -P1Mo Kα radiation, λ = 0.71073 Å
a = 6.9316 (9) ÅCell parameters from 985 reflections
b = 9.1453 (11) Åθ = 2.3–23.3°
c = 9.3055 (11) ŵ = 0.82 mm1
α = 87.093 (2)°T = 298 K
β = 77.229 (2)°Prism, red
γ = 87.885 (2)°0.21 × 0.12 × 0.08 mm
V = 574.36 (12) Å3
Data collection top
Bruker APEX area-detector
diffractometer
2039 independent reflections
Radiation source: fine-focus sealed tube1618 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
φ and ω scansθmax = 25.2°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 88
Tmin = 0.847, Tmax = 0.937k = 1010
4178 measured reflectionsl = 1111
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)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.115H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.054P)2 + 0.2338P]
where P = (Fo2 + 2Fc2)/3
2039 reflections(Δ/σ)max < 0.001
174 parametersΔρmax = 0.40 e Å3
5 restraintsΔρmin = 0.26 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
Co11.00001.00001.00000.0329 (2)
O11.1743 (3)0.8581 (3)0.8416 (3)0.0416 (7)
O21.1832 (4)0.7549 (3)0.6285 (3)0.0476 (7)
O30.9680 (4)0.7550 (3)0.4499 (3)0.0481 (7)
O40.6946 (4)0.8630 (3)0.4084 (3)0.0430 (7)
O50.4006 (4)0.3070 (3)0.0134 (3)0.0595 (8)
O60.8597 (4)0.8178 (3)1.1102 (3)0.0482 (7)
N10.6363 (4)1.0044 (3)0.6815 (3)0.0341 (7)
N20.8260 (4)0.9985 (3)0.8418 (3)0.0310 (7)
N30.3280 (5)0.4522 (3)0.2082 (3)0.0465 (8)
C11.1018 (5)0.8361 (4)0.7340 (4)0.0349 (8)
C20.9096 (5)0.9101 (4)0.7271 (3)0.0279 (8)
C30.7931 (5)0.9132 (4)0.6266 (3)0.0286 (8)
C40.8169 (5)0.8389 (4)0.4853 (4)0.0330 (8)
C50.6614 (5)1.0532 (4)0.8103 (4)0.0342 (9)
H50.57401.11690.86900.041*
C60.1552 (6)0.5205 (5)0.1690 (6)0.0704 (14)
H6A0.12140.46880.09120.106*
H6B0.18210.62040.13630.106*
H6C0.04670.51790.25350.106*
C70.3906 (8)0.5069 (6)0.3350 (5)0.0771 (15)
H7A0.51210.45800.34520.116*
H7B0.29040.48820.42260.116*
H7C0.41050.61030.32040.116*
C80.4370 (6)0.3541 (4)0.1252 (5)0.0453 (10)
H80.55050.31770.15370.054*
H6D0.794 (5)0.772 (4)1.067 (3)0.054*
H6E0.814 (5)0.830 (4)1.197 (2)0.054*
H3A1.049 (5)0.752 (4)0.505 (4)0.054*
H1A0.540 (4)1.026 (4)0.642 (4)0.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0327 (4)0.0459 (5)0.0240 (4)0.0098 (3)0.0139 (3)0.0115 (3)
O10.0360 (14)0.0592 (17)0.0352 (14)0.0191 (12)0.0201 (12)0.0150 (12)
O20.0451 (16)0.0616 (18)0.0397 (15)0.0277 (14)0.0164 (13)0.0255 (13)
O30.0518 (17)0.0604 (18)0.0389 (16)0.0206 (15)0.0231 (13)0.0256 (14)
O40.0435 (15)0.0594 (17)0.0323 (14)0.0108 (13)0.0199 (12)0.0170 (12)
O50.0570 (19)0.068 (2)0.0587 (19)0.0013 (16)0.0172 (15)0.0326 (16)
O60.0543 (18)0.066 (2)0.0293 (14)0.0040 (15)0.0175 (13)0.0117 (14)
N10.0285 (17)0.0479 (19)0.0298 (16)0.0110 (14)0.0148 (13)0.0096 (14)
N20.0313 (16)0.0405 (17)0.0234 (14)0.0086 (13)0.0108 (12)0.0085 (12)
N30.053 (2)0.043 (2)0.046 (2)0.0104 (17)0.0160 (16)0.0123 (16)
C10.033 (2)0.042 (2)0.031 (2)0.0066 (17)0.0096 (16)0.0089 (17)
C20.0292 (18)0.0352 (19)0.0215 (17)0.0047 (15)0.0096 (14)0.0083 (14)
C30.0283 (18)0.036 (2)0.0229 (17)0.0030 (15)0.0083 (14)0.0045 (15)
C40.038 (2)0.038 (2)0.0234 (18)0.0001 (17)0.0066 (16)0.0067 (15)
C50.034 (2)0.045 (2)0.0260 (18)0.0131 (17)0.0111 (15)0.0125 (16)
C60.055 (3)0.073 (3)0.084 (4)0.022 (3)0.017 (3)0.018 (3)
C70.106 (4)0.076 (3)0.057 (3)0.004 (3)0.031 (3)0.030 (3)
C80.041 (2)0.039 (2)0.056 (3)0.0046 (18)0.011 (2)0.008 (2)
Geometric parameters (Å, º) top
Co1—O62.069 (3)N2—C51.315 (4)
Co1—O6i2.069 (3)N2—C21.381 (4)
Co1—N22.100 (3)N3—C81.317 (5)
Co1—N2i2.100 (3)N3—C61.440 (5)
Co1—O12.146 (2)N3—C71.460 (5)
Co1—O1i2.146 (2)C1—C21.484 (5)
O1—C11.244 (4)C2—C31.363 (4)
O2—C11.277 (4)C3—C41.485 (4)
O3—C41.269 (4)C5—H50.9300
O3—H3A0.841 (19)C6—H6A0.9600
O4—C41.231 (4)C6—H6B0.9600
O5—C81.225 (4)C6—H6C0.9600
O6—H6D0.813 (17)C7—H7A0.9600
O6—H6E0.811 (17)C7—H7B0.9600
N1—C51.348 (4)C7—H7C0.9600
N1—C31.367 (4)C8—H80.9300
N1—H1A0.841 (19)
O6—Co1—O6i180.000 (1)O1—C1—C2117.9 (3)
O6—Co1—N290.97 (11)O2—C1—C2118.1 (3)
O6i—Co1—N289.03 (10)C3—C2—N2109.8 (3)
O6—Co1—N2i89.03 (10)C3—C2—C1133.3 (3)
O6i—Co1—N2i90.97 (11)N2—C2—C1116.8 (3)
N2—Co1—N2i180.000 (1)C2—C3—N1105.4 (3)
O6—Co1—O188.77 (11)C2—C3—C4131.1 (3)
O6i—Co1—O191.23 (11)N1—C3—C4123.6 (3)
N2—Co1—O178.68 (9)O4—C4—O3123.8 (3)
N2i—Co1—O1101.32 (9)O4—C4—C3119.7 (3)
O6—Co1—O1i91.23 (11)O3—C4—C3116.6 (3)
O6i—Co1—O1i88.77 (11)N2—C5—N1110.9 (3)
N2—Co1—O1i101.32 (9)N2—C5—H5124.6
N2i—Co1—O1i78.68 (9)N1—C5—H5124.6
O1—Co1—O1i180.000 (1)N3—C6—H6A109.5
C1—O1—Co1114.9 (2)N3—C6—H6B109.5
C4—O3—H3A117 (3)H6A—C6—H6B109.5
Co1—O6—H6D117 (3)N3—C6—H6C109.5
Co1—O6—H6E113 (3)H6A—C6—H6C109.5
H6D—O6—H6E117 (3)H6B—C6—H6C109.5
C5—N1—C3108.2 (3)N3—C7—H7A109.5
C5—N1—H1A126 (3)N3—C7—H7B109.5
C3—N1—H1A126 (3)H7A—C7—H7B109.5
C5—N2—C2105.7 (3)N3—C7—H7C109.5
C5—N2—Co1142.5 (2)H7A—C7—H7C109.5
C2—N2—Co1111.7 (2)H7B—C7—H7C109.5
C8—N3—C6121.5 (4)O5—C8—N3125.2 (4)
C8—N3—C7120.7 (4)O5—C8—H8117.4
C6—N3—C7117.5 (4)N3—C8—H8117.4
O1—C1—O2124.1 (3)
Symmetry code: (i) x+2, y+2, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6D···O5ii0.81 (2)1.86 (2)2.661 (4)167 (4)
O6—H6E···O4iii0.81 (2)1.99 (2)2.804 (3)178 (4)
O3—H3A···O20.84 (2)1.63 (2)2.467 (3)173 (4)
N1—H1A···O4iv0.84 (2)2.02 (2)2.824 (4)160 (4)
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x, y, z+1; (iv) x+1, y+2, z+1.
 

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