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The title complex, [Co(C7H4NO4)2(C3H4N2)2(H2O)2], assumes an octahedral coordination geometry with the Co atom located on an inversion center. The overlapped arrangement of parallel imidazole ligands of neighboring complex mol­ecules, with an interplanar distance of 3.555 (14) Å, suggests the existence of π–π stacking between imidazole rings.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804017246/cv6343sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804017246/cv6343Isup2.hkl
Contains datablock I

CCDC reference: 248739

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.025
  • wR factor = 0.066
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.88 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - O5 .. 7.89 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - N1 .. 7.46 su PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for N3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.17 PLAT411_ALERT_2_C Short Inter H...H Contact H6 .. H6 .. 2.10 Ang.
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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Diaquabis(1H-imidazole-κN3)bis(4-nitrobenzoato-κO)cobalt(II) top
Crystal data top
[Co(C7H4NO4)2(C3H4N2)2(H2O)2]Z = 1
Mr = 563.36F(000) = 289
Triclinic, P1Dx = 1.666 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 5.6482 (10) ÅCell parameters from 2629 reflections
b = 8.0559 (12) Åθ = 2.8–25.0°
c = 12.7628 (11) ŵ = 0.84 mm1
α = 75.619 (2)°T = 295 K
β = 87.920 (2)°Prism, red
γ = 86.918 (1)°0.20 × 0.14 × 0.13 mm
V = 561.56 (14) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1963 independent reflections
Radiation source: fine-focus sealed tube1851 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.013
Detector resolution: 10.00 pixels mm-1θmax = 25.0°, θmin = 1.6°
ω scansh = 66
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 99
Tmin = 0.85, Tmax = 0.90l = 1515
4259 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)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0397P)2 + 0.148P]
where P = (Fo2 + 2Fc2)/3
1963 reflections(Δ/σ)max < 0.001
169 parametersΔρmax = 0.21 e Å3
0 restraintsΔρmin = 0.23 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
Co0.50000.50000.50000.02312 (11)
O10.73615 (19)0.47579 (15)0.63515 (9)0.0300 (3)
O20.4881 (2)0.58256 (18)0.74488 (10)0.0433 (3)
O31.3641 (3)0.0644 (3)1.09255 (14)0.0863 (7)
O41.1088 (3)0.1631 (3)1.19035 (12)0.0777 (6)
O50.20565 (19)0.58590 (15)0.58367 (9)0.0311 (3)
N10.5812 (2)0.75572 (17)0.43263 (11)0.0291 (3)
N20.5544 (3)1.02557 (19)0.34303 (13)0.0426 (4)
H20.49791.11990.30230.051*
C10.4503 (3)0.8756 (2)0.36807 (17)0.0431 (5)
H10.30340.85800.34300.052*
C20.7634 (4)1.0029 (2)0.39286 (17)0.0452 (5)
H2A0.87411.08520.39030.054*
C30.7800 (4)0.8365 (2)0.44725 (17)0.0444 (5)
H30.90800.78420.48870.053*
C40.6653 (3)0.4930 (2)0.72720 (13)0.0284 (4)
C50.8052 (3)0.3955 (2)0.82432 (13)0.0293 (4)
C60.7217 (4)0.4034 (3)0.92598 (15)0.0478 (5)
H60.58120.46600.93260.057*
C70.8420 (4)0.3205 (3)1.01852 (15)0.0494 (5)
H70.78480.32671.08680.059*
C81.0482 (3)0.2289 (2)1.00587 (14)0.0368 (4)
C91.1351 (3)0.2142 (2)0.90653 (15)0.0392 (4)
H91.27440.14970.90070.047*
C101.0107 (3)0.2975 (2)0.81510 (14)0.0355 (4)
H101.06560.28760.74720.043*
N31.1834 (3)0.1455 (2)1.10299 (13)0.0470 (4)
H5B0.08280.53050.60330.050*
H5A0.25730.58670.64130.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.02150 (17)0.02343 (17)0.02164 (17)0.00070 (11)0.00351 (11)0.00023 (12)
O10.0274 (6)0.0366 (6)0.0235 (6)0.0003 (5)0.0047 (5)0.0028 (5)
O20.0378 (7)0.0554 (8)0.0365 (7)0.0186 (6)0.0108 (6)0.0141 (6)
O30.0677 (12)0.1219 (18)0.0532 (10)0.0450 (12)0.0217 (9)0.0016 (10)
O40.0821 (13)0.1110 (16)0.0313 (8)0.0229 (11)0.0186 (8)0.0043 (9)
O50.0256 (6)0.0351 (6)0.0303 (6)0.0017 (5)0.0034 (5)0.0039 (5)
N10.0281 (7)0.0278 (7)0.0285 (7)0.0014 (6)0.0040 (6)0.0019 (6)
N20.0497 (9)0.0271 (8)0.0437 (9)0.0048 (7)0.0092 (7)0.0050 (7)
C10.0366 (10)0.0363 (10)0.0503 (12)0.0009 (8)0.0131 (8)0.0020 (9)
C20.0471 (11)0.0337 (10)0.0523 (12)0.0098 (9)0.0103 (9)0.0031 (9)
C30.0411 (10)0.0349 (10)0.0531 (12)0.0045 (8)0.0208 (9)0.0004 (9)
C40.0270 (8)0.0289 (8)0.0284 (8)0.0005 (7)0.0057 (7)0.0046 (7)
C50.0284 (8)0.0319 (9)0.0261 (8)0.0004 (7)0.0047 (7)0.0042 (7)
C60.0407 (11)0.0689 (14)0.0314 (10)0.0206 (10)0.0066 (8)0.0120 (9)
C70.0480 (12)0.0731 (15)0.0249 (9)0.0131 (11)0.0056 (8)0.0104 (9)
C80.0369 (10)0.0380 (10)0.0309 (9)0.0024 (8)0.0119 (8)0.0020 (8)
C90.0341 (9)0.0398 (10)0.0383 (10)0.0097 (8)0.0053 (8)0.0015 (8)
C100.0375 (9)0.0398 (10)0.0259 (8)0.0059 (8)0.0025 (7)0.0031 (7)
N30.0468 (10)0.0518 (10)0.0349 (9)0.0005 (8)0.0130 (7)0.0049 (8)
Geometric parameters (Å, º) top
Co—O12.1827 (11)C2—C31.347 (3)
Co—O52.1208 (11)C2—H2A0.9300
Co—N12.0944 (14)C3—H30.9300
O1—C41.265 (2)C4—C51.516 (2)
O2—C41.249 (2)C5—C61.380 (3)
O3—N31.203 (3)C5—C101.387 (2)
O4—N31.216 (2)C6—C71.386 (3)
O5—H5B0.842C6—H60.9300
O5—H5A0.803C7—C81.371 (3)
N1—C11.316 (2)C7—H70.9300
N1—C31.369 (2)C8—C91.373 (3)
N2—C11.333 (3)C8—N31.473 (2)
N2—C21.343 (3)C9—C101.388 (2)
N2—H20.8600C9—H90.9300
C1—H10.9300C10—H100.9300
O1—Co—O593.11 (4)O2—C4—C5117.18 (15)
N1—Co—O192.75 (5)O1—C4—C5117.44 (14)
N1—Co—O589.40 (5)C6—C5—C10118.96 (16)
C4—O1—Co123.26 (10)C6—C5—C4118.29 (15)
Co—O5—H5B124.4C10—C5—C4122.75 (15)
Co—O5—H5A103.9C5—C6—C7121.68 (18)
H5B—O5—H5A100.7C5—C6—H6119.2
C1—N1—C3104.47 (15)C7—C6—H6119.2
C1—N1—Co127.64 (12)C8—C7—C6117.62 (18)
C3—N1—Co127.88 (11)C8—C7—H7121.2
C1—N2—C2107.74 (16)C6—C7—H7121.2
C1—N2—H2126.1C7—C8—C9122.72 (16)
C2—N2—H2126.1C7—C8—N3118.38 (17)
N1—C1—N2111.57 (16)C9—C8—N3118.89 (17)
N1—C1—H1124.2C8—C9—C10118.57 (17)
N2—C1—H1124.2C8—C9—H9120.7
N2—C2—C3106.05 (17)C10—C9—H9120.7
N2—C2—H2A127.0C5—C10—C9120.40 (16)
C3—C2—H2A127.0C5—C10—H10119.8
C2—C3—N1110.16 (17)C9—C10—H10119.8
C2—C3—H3124.9O3—N3—O4122.72 (17)
N1—C3—H3124.9O3—N3—C8118.75 (18)
O2—C4—O1125.37 (15)O4—N3—C8118.52 (18)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O2i0.862.323.076 (2)146
O5—H5A···O20.801.882.6430 (17)158
O5—H5B···O1ii0.842.032.8439 (16)161
C3—H3···O5iii0.932.403.305 (2)165
Symmetry codes: (i) x+1, y+2, z+1; (ii) x1, y, z; (iii) x+1, y, z.
 

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