Download citation
Download citation
link to html
In the mol­ecule of the title complex, [Co(C10H6NO2)2(H2O)], the five-coordinate CoII ion displays a distorted square-pyramidal coordination geometry defined by the two quinoline N atoms and two O atoms of the carboxyl­ate groups located in the basal square plane, and one water O atom in the apical position. O—H...O hydrogen bonds involving the water mol­ecule form a layer parallel to the (001) plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045983/dn2083sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045983/dn2083Isup2.hkl
Contains datablock I

CCDC reference: 629644

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.038
  • wR factor = 0.082
  • Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang.
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 (Siemens, 1996); cell refinement: SMART; data reduction: SHELXTL (Sheldrick, 1997b); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXL97.

trans-Aquabis(quinoline-2-carboxylato-κ2N,O)cobalt(II) top
Crystal data top
[Co(C10H6NO2)2(H2O)]F(000) = 860
Mr = 421.26Dx = 1.594 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 34 reflections
a = 7.753 (1) Åθ = 5.3–12.3°
b = 7.620 (2) ŵ = 1.01 mm1
c = 29.940 (5) ÅT = 298 K
β = 97.05 (1)°Box, red
V = 1755.4 (6) Å30.42 × 0.40 × 0.20 mm
Z = 4
Data collection top
Siemens P4
diffractometer
2131 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.030
Graphite monochromatorθmax = 25.5°, θmin = 1.4°
ω scansh = 09
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 09
Tmin = 0.67, Tmax = 0.82l = 3635
3947 measured reflections3 standard reflections every 97 reflections
3275 independent reflections intensity decay: 5.0%
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 0.87 w = 1/[σ2(Fo2) + (0.0379P)2]
where P = (Fo2 + 2Fc2)/3
3275 reflections(Δ/σ)max = 0.001
253 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = 0.30 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
Co0.21531 (5)0.71708 (6)0.380998 (12)0.03254 (13)
O10.4258 (2)0.7893 (3)0.35434 (6)0.0431 (6)
O20.7095 (3)0.8330 (4)0.36832 (7)0.0582 (8)
O30.1549 (3)0.4742 (3)0.39793 (7)0.0452 (6)
O40.0590 (4)0.2188 (4)0.36938 (8)0.0661 (8)
O50.0399 (3)0.8945 (3)0.39667 (6)0.0400 (6)
H5A0.05770.99870.39090.060*
H5B0.06230.87500.38720.060*
N10.3910 (3)0.7557 (3)0.44002 (7)0.0331 (6)
N20.0797 (3)0.6308 (3)0.31850 (7)0.0310 (6)
C10.5670 (4)0.8065 (5)0.38077 (10)0.0374 (8)
C20.5484 (4)0.7915 (4)0.43096 (9)0.0345 (7)
C30.6915 (4)0.8152 (5)0.46403 (10)0.0470 (9)
H30.80060.84320.45620.056*
C40.6655 (4)0.7959 (5)0.50796 (10)0.0519 (9)
H40.75840.80960.53050.062*
C50.5014 (4)0.7556 (4)0.51951 (9)0.0406 (9)
C60.4626 (5)0.7336 (5)0.56444 (10)0.0551 (11)
H60.55110.74540.58820.066*
C70.3014 (5)0.6963 (6)0.57319 (10)0.0609 (11)
H70.27950.68360.60290.073*
C80.1649 (4)0.6761 (5)0.53813 (11)0.0535 (10)
H80.05360.64970.54470.064*
C90.1954 (4)0.6953 (5)0.49444 (10)0.0449 (9)
H90.10480.68130.47130.054*
C100.3621 (4)0.7357 (4)0.48430 (9)0.0363 (8)
C110.0864 (4)0.3765 (5)0.36635 (10)0.0413 (8)
C120.0367 (4)0.4643 (4)0.32084 (9)0.0350 (7)
C130.0436 (4)0.3677 (5)0.28436 (10)0.0439 (8)
H130.07460.25110.28780.053*
C140.0751 (4)0.4488 (5)0.24376 (11)0.0480 (9)
H140.12890.38740.21900.058*
C150.0270 (4)0.6248 (5)0.23892 (10)0.0373 (8)
C160.0480 (4)0.7145 (6)0.19726 (10)0.0504 (9)
H160.09460.65580.17130.060*
C170.0010 (5)0.8841 (5)0.19482 (10)0.0512 (10)
H170.01660.94180.16720.061*
C180.0710 (4)0.9744 (5)0.23338 (10)0.0448 (9)
H180.10261.09150.23110.054*
C190.0956 (4)0.8933 (4)0.27424 (10)0.0367 (8)
H190.14370.95490.29960.044*
C200.0481 (4)0.7168 (5)0.27797 (9)0.0328 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0310 (2)0.0394 (2)0.0262 (2)0.0028 (2)0.00025 (15)0.0025 (2)
O10.0334 (11)0.0685 (16)0.0265 (10)0.0075 (12)0.0008 (9)0.0013 (11)
O20.0289 (12)0.104 (2)0.0418 (13)0.0069 (14)0.0034 (10)0.0043 (13)
O30.0570 (15)0.0439 (15)0.0329 (12)0.0067 (12)0.0024 (11)0.0073 (11)
O40.105 (2)0.0353 (16)0.0583 (15)0.0131 (17)0.0109 (15)0.0099 (14)
O50.0344 (12)0.0409 (14)0.0431 (12)0.0003 (11)0.0015 (10)0.0042 (10)
N10.0302 (13)0.0408 (19)0.0273 (12)0.0001 (12)0.0008 (10)0.0016 (11)
N20.0319 (14)0.0355 (16)0.0246 (12)0.0052 (12)0.0007 (10)0.0008 (11)
C10.0337 (17)0.043 (2)0.0345 (16)0.0005 (17)0.0011 (13)0.0004 (16)
C20.0332 (16)0.0399 (18)0.0287 (15)0.0040 (17)0.0036 (12)0.0005 (15)
C30.0317 (17)0.070 (3)0.0381 (17)0.0001 (18)0.0012 (14)0.0026 (18)
C40.0423 (19)0.075 (3)0.0352 (17)0.008 (2)0.0091 (15)0.0018 (19)
C50.0449 (18)0.046 (2)0.0291 (15)0.0080 (17)0.0031 (14)0.0012 (15)
C60.056 (2)0.081 (3)0.0256 (16)0.011 (2)0.0035 (15)0.0022 (18)
C70.070 (3)0.088 (3)0.0244 (16)0.010 (3)0.0046 (17)0.0062 (19)
C80.046 (2)0.075 (3)0.0406 (19)0.003 (2)0.0105 (16)0.0038 (18)
C90.0412 (18)0.060 (2)0.0316 (16)0.0040 (19)0.0017 (14)0.0023 (17)
C100.0409 (17)0.038 (2)0.0284 (15)0.0047 (16)0.0022 (13)0.0006 (14)
C110.045 (2)0.041 (2)0.0384 (18)0.0016 (19)0.0071 (16)0.0061 (17)
C120.0371 (18)0.035 (2)0.0337 (16)0.0020 (16)0.0068 (14)0.0042 (14)
C130.047 (2)0.039 (2)0.0455 (19)0.0091 (18)0.0081 (16)0.0090 (17)
C140.049 (2)0.056 (3)0.0363 (18)0.0037 (19)0.0030 (16)0.0131 (17)
C150.0379 (18)0.043 (2)0.0302 (16)0.0024 (17)0.0011 (14)0.0056 (15)
C160.059 (2)0.063 (3)0.0272 (16)0.002 (2)0.0021 (15)0.0059 (19)
C170.066 (2)0.059 (3)0.0279 (17)0.001 (2)0.0008 (16)0.0064 (18)
C180.051 (2)0.042 (2)0.0415 (19)0.0019 (18)0.0072 (16)0.0042 (17)
C190.0431 (19)0.036 (2)0.0307 (16)0.0064 (16)0.0019 (14)0.0016 (15)
C200.0297 (15)0.0416 (19)0.0273 (14)0.0023 (17)0.0043 (12)0.0004 (15)
Geometric parameters (Å, º) top
Co—O11.980 (2)C6—H60.9300
Co—O31.990 (2)C7—C81.405 (4)
Co—O52.014 (2)C7—H70.9300
Co—N12.115 (2)C8—C91.365 (4)
Co—N22.135 (2)C8—H80.9300
O1—C11.276 (3)C9—C101.398 (4)
O2—C11.225 (3)C9—H90.9300
O3—C111.267 (4)C11—C121.524 (4)
O4—C111.226 (4)C12—C131.398 (4)
O5—H5A0.8277C13—C141.359 (4)
O5—H5B0.8216C13—H130.9300
N1—C21.311 (4)C14—C151.404 (5)
N1—C101.380 (4)C14—H140.9300
N2—C121.316 (4)C15—C161.414 (4)
N2—C201.374 (4)C15—C201.425 (4)
C1—C21.531 (4)C16—C171.348 (5)
C2—C31.405 (4)C16—H160.9300
C3—C41.363 (4)C17—C181.400 (4)
C3—H30.9300C17—H170.9300
C4—C51.393 (5)C18—C191.363 (4)
C4—H40.9300C18—H180.9300
C5—C101.422 (4)C19—C201.403 (4)
C5—C61.424 (4)C19—H190.9300
C6—C71.338 (5)
O1—Co—O3126.32 (10)C8—C7—H7119.6
O1—Co—O5121.39 (10)C9—C8—C7120.0 (3)
O3—Co—O5112.23 (9)C9—C8—H8120.0
O1—Co—N179.63 (8)C7—C8—H8120.0
O3—Co—N193.69 (9)C8—C9—C10120.4 (3)
O5—Co—N195.52 (9)C8—C9—H9119.8
O1—Co—N294.24 (8)C10—C9—H9119.8
O3—Co—N280.25 (9)N1—C10—C9119.8 (3)
O5—Co—N297.87 (9)N1—C10—C5120.2 (3)
N1—Co—N2166.57 (10)C9—C10—C5120.0 (3)
C1—O1—Co117.74 (19)O4—C11—O3125.5 (3)
C11—O3—Co116.5 (2)O4—C11—C12118.0 (3)
Co—O5—H5A117.4O3—C11—C12116.5 (3)
Co—O5—H5B116.7N2—C12—C13123.9 (3)
H5A—O5—H5B106.3N2—C12—C11115.7 (3)
C2—N1—C10119.1 (2)C13—C12—C11120.4 (3)
C2—N1—Co112.12 (18)C14—C13—C12118.3 (3)
C10—N1—Co128.6 (2)C14—C13—H13120.9
C12—N2—C20119.2 (3)C12—C13—H13120.9
C12—N2—Co110.55 (19)C13—C14—C15120.4 (3)
C20—N2—Co130.0 (2)C13—C14—H14119.8
O2—C1—O1124.4 (3)C15—C14—H14119.8
O2—C1—C2120.5 (3)C14—C15—C16123.3 (3)
O1—C1—C2115.1 (3)C14—C15—C20118.2 (3)
N1—C2—C3123.7 (3)C16—C15—C20118.5 (3)
N1—C2—C1114.9 (2)C17—C16—C15120.6 (3)
C3—C2—C1121.4 (3)C17—C16—H16119.7
C4—C3—C2118.0 (3)C15—C16—H16119.7
C4—C3—H3121.0C16—C17—C18120.7 (3)
C2—C3—H3121.0C16—C17—H17119.7
C3—C4—C5120.7 (3)C18—C17—H17119.7
C3—C4—H4119.6C19—C18—C17121.0 (3)
C5—C4—H4119.6C19—C18—H18119.5
C4—C5—C10118.2 (3)C17—C18—H18119.5
C4—C5—C6124.5 (3)C18—C19—C20119.8 (3)
C10—C5—C6117.3 (3)C18—C19—H19120.1
C7—C6—C5121.4 (3)C20—C19—H19120.1
C7—C6—H6119.3N2—C20—C19120.5 (3)
C5—C6—H6119.3N2—C20—C15120.0 (3)
C6—C7—C8120.9 (3)C19—C20—C15119.4 (3)
C6—C7—H7119.6
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O4i0.831.802.613 (3)168
O5—H5B···O2ii0.821.822.640 (3)178
Symmetry codes: (i) x, y+1, z; (ii) x1, y, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds