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The title compound, [Co(C10H7NO3)2]·3H2O, contains six-coordinate CoII with a mer-octahedral arrangement. The central Co atom is coordinated by the hydroxyl O atom, the quinoline N atom and a carboxyl­ate O atom of each of the two tridentate ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010814/cf6182sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010814/cf6182Isup2.hkl
Contains datablock I

CCDC reference: 189871

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.043
  • wR factor = 0.162
  • Data-to-parameter ratio = 14.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation & Rigaku, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation & Rigaku, 1999); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Co(C10H7NO3)2]·3H2OZ = 2
Mr = 489.29F(000) = 502.0
Triclinic, P1Dx = 1.683 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.7107 Å
a = 9.255 (1) ÅCell parameters from 25 reflections
b = 15.852 (3) Åθ = 12.8–14.6°
c = 7.192 (1) ŵ = 0.95 mm1
α = 97.46 (1)°T = 296 K
β = 107.12 (1)°Prism, yellow
γ = 102.03 (1)°0.15 × 0.10 × 0.10 mm
V = 965.4 (3) Å3
Data collection top
Rigaku AFC-5R
diffractometer
Rint = 0.049
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North et al., 1968)
h = 012
Tmin = 0.892, Tmax = 0.909k = 2020
4707 measured reflectionsl = 98
4438 independent reflections3 standard reflections every 150 reflections
2256 reflections with I > 2σ(I) intensity decay: 0.2%
Refinement top
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.043 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.162(Δ/σ)max < 0.001
S = 0.85Δρmax = 0.43 e Å3
4438 reflectionsΔρmin = 0.43 e Å3
313 parameters
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.35207 (7)0.24758 (4)0.51576 (9)0.0319 (2)
O10.1317 (4)0.2541 (2)0.3276 (5)0.0432 (8)
O20.0253 (4)0.3459 (2)0.2895 (5)0.0534 (9)
O3E0.5861 (4)0.3048 (2)0.7474 (5)0.0413 (7)
O40.4626 (4)0.2390 (2)0.3029 (5)0.0442 (8)
O50.5243 (4)0.1378 (2)0.1115 (5)0.0494 (9)
O6E0.2426 (4)0.1922 (2)0.7353 (5)0.0477 (8)
O70.0482 (5)0.2382 (3)0.8926 (7)0.081 (1)
O80.7296 (4)0.2335 (2)0.9985 (5)0.0502 (9)
O90.8482 (6)0.3032 (4)0.6062 (9)0.098 (2)
N10.3603 (4)0.3729 (2)0.5872 (5)0.0305 (8)
N20.3328 (4)0.1194 (2)0.4604 (5)0.0330 (8)
C10.2374 (5)0.4017 (3)0.5009 (6)0.0325 (9)
C20.2388 (6)0.4908 (3)0.5403 (7)0.039 (1)
C30.3718 (6)0.5504 (3)0.6686 (7)0.037 (1)
C40.5056 (5)0.5218 (3)0.7625 (6)0.0339 (10)
C50.6482 (6)0.5761 (3)0.8960 (7)0.040 (1)
C60.7662 (6)0.5390 (3)0.9773 (7)0.041 (1)
C70.7524 (5)0.4478 (3)0.9356 (7)0.039 (1)
C80.6166 (5)0.3935 (3)0.8045 (6)0.0320 (9)
C90.4932 (5)0.4306 (3)0.7182 (6)0.0291 (9)
C100.1029 (5)0.3287 (3)0.3620 (7)0.038 (1)
C110.3831 (5)0.0887 (3)0.3179 (6)0.0343 (10)
C120.3633 (6)0.0016 (3)0.2561 (7)0.044 (1)
C130.2933 (6)0.0590 (3)0.3505 (8)0.046 (1)
C140.2405 (5)0.0280 (3)0.5051 (7)0.040 (1)
C150.1658 (6)0.0802 (3)0.6111 (9)0.051 (1)
C160.1157 (6)0.0436 (4)0.7516 (8)0.053 (1)
C170.1404 (6)0.0487 (4)0.8024 (8)0.050 (1)
C180.2138 (5)0.1021 (3)0.7048 (7)0.039 (1)
C190.2638 (5)0.0641 (3)0.5558 (7)0.036 (1)
C200.4622 (5)0.1609 (3)0.2344 (7)0.037 (1)
H20.15060.50930.48030.0473*
H30.37440.60980.69410.0446*
H3E0.632 (6)0.278 (3)0.846 (7)0.0619*
H50.66200.63670.92870.0482*
H60.86040.57571.06460.0491*
H6E0.172 (6)0.206 (4)0.790 (9)0.0715*
H70.83500.42510.99680.0464*
H7A0.040 (9)0.226 (6)1.008 (8)0.1216*
H7B0.034 (7)0.253 (5)0.811 (9)0.1216*
H8A0.818 (5)0.268 (3)1.090 (7)0.0753*
H8B0.656 (5)0.206 (4)1.045 (8)0.0753*
H9A0.891 (9)0.319 (6)0.51 (1)0.1468*
H9B0.742 (4)0.294 (6)0.57 (1)0.1468*
H120.39690.02220.15340.0523*
H130.28040.11920.31210.0550*
H150.15090.14090.58370.0617*
H160.06370.07970.81660.0633*
H170.10690.07300.90190.0605*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0340 (3)0.0242 (3)0.0351 (3)0.0064 (2)0.0093 (3)0.0053 (2)
O10.041 (2)0.031 (2)0.049 (2)0.004 (1)0.008 (2)0.004 (1)
O20.036 (2)0.054 (2)0.060 (2)0.011 (2)0.001 (2)0.012 (2)
O3E0.043 (2)0.033 (2)0.040 (2)0.010 (1)0.005 (2)0.002 (1)
O40.055 (2)0.031 (2)0.049 (2)0.007 (1)0.025 (2)0.008 (1)
O50.056 (2)0.047 (2)0.051 (2)0.011 (2)0.030 (2)0.008 (2)
O6E0.054 (2)0.040 (2)0.055 (2)0.012 (2)0.028 (2)0.009 (2)
O70.066 (3)0.088 (3)0.085 (3)0.013 (2)0.038 (3)0.014 (3)
O80.050 (2)0.048 (2)0.044 (2)0.004 (2)0.009 (2)0.013 (2)
O90.090 (4)0.118 (4)0.118 (4)0.046 (4)0.063 (4)0.037 (4)
N10.031 (2)0.030 (2)0.027 (2)0.001 (1)0.008 (2)0.004 (1)
N20.034 (2)0.029 (2)0.035 (2)0.010 (2)0.007 (2)0.008 (2)
C10.033 (2)0.034 (2)0.032 (2)0.009 (2)0.013 (2)0.005 (2)
C20.045 (3)0.039 (2)0.041 (3)0.018 (2)0.017 (2)0.013 (2)
C30.049 (3)0.029 (2)0.036 (2)0.009 (2)0.018 (2)0.005 (2)
C40.041 (3)0.030 (2)0.032 (2)0.005 (2)0.016 (2)0.008 (2)
C50.048 (3)0.029 (2)0.037 (2)0.002 (2)0.017 (2)0.001 (2)
C60.034 (2)0.041 (3)0.038 (3)0.002 (2)0.009 (2)0.003 (2)
C70.037 (3)0.040 (2)0.037 (3)0.006 (2)0.010 (2)0.011 (2)
C80.032 (2)0.031 (2)0.032 (2)0.005 (2)0.011 (2)0.006 (2)
C90.036 (2)0.026 (2)0.026 (2)0.004 (2)0.015 (2)0.005 (2)
C100.032 (3)0.039 (3)0.040 (3)0.006 (2)0.006 (2)0.011 (2)
C110.029 (2)0.035 (2)0.036 (2)0.008 (2)0.006 (2)0.007 (2)
C120.042 (3)0.039 (3)0.040 (3)0.011 (2)0.003 (2)0.001 (2)
C130.044 (3)0.026 (2)0.057 (3)0.005 (2)0.005 (2)0.005 (2)
C140.029 (2)0.032 (2)0.049 (3)0.004 (2)0.000 (2)0.012 (2)
C150.046 (3)0.035 (3)0.065 (4)0.005 (2)0.006 (3)0.023 (2)
C160.046 (3)0.050 (3)0.057 (3)0.001 (2)0.010 (3)0.029 (3)
C170.041 (3)0.062 (3)0.048 (3)0.011 (2)0.011 (2)0.023 (3)
C180.037 (3)0.038 (2)0.036 (2)0.007 (2)0.006 (2)0.012 (2)
C190.029 (2)0.036 (2)0.039 (3)0.008 (2)0.004 (2)0.013 (2)
C200.036 (2)0.036 (2)0.035 (2)0.008 (2)0.007 (2)0.008 (2)
Geometric parameters (Å, º) top
Co1—O12.122 (3)C2—H20.930
Co1—O3E2.226 (3)C3—C41.420 (7)
Co1—O42.082 (4)C3—H30.930
Co1—O6E2.285 (4)C4—C51.403 (5)
Co1—N11.966 (4)C4—C91.413 (6)
Co1—N21.979 (4)C5—C61.365 (7)
O1—C101.274 (6)C5—H50.930
O2—C101.250 (6)C6—C71.408 (7)
O3E—C81.358 (5)C6—H60.930
O3E—H3E0.92 (5)C7—C81.361 (5)
O4—C201.272 (6)C7—H70.930
O5—C201.244 (7)C8—C91.412 (6)
O6E—C181.373 (6)C11—C121.399 (6)
O6E—H6E0.90 (5)C11—C201.514 (7)
O7—H7A0.90 (6)C12—C131.372 (8)
O7—H7B0.91 (7)C12—H120.930
O8—H8A0.90 (5)C13—C141.412 (8)
O8—H8B0.90 (5)C13—H130.930
O9—H9A0.93 (8)C14—C151.407 (8)
O9—H9B0.91 (5)C14—C191.413 (6)
N1—C11.328 (6)C15—C161.345 (9)
N1—C91.364 (4)C15—H150.930
N2—C111.323 (7)C16—C171.414 (8)
N2—C191.351 (6)C16—H160.930
C1—C21.400 (7)C17—C181.365 (8)
C1—C101.501 (5)C17—H170.930
C2—C31.371 (5)C18—C191.402 (8)
O1···O7i2.956 (6)O9···C10x3.321 (9)
O1···C16ii3.502 (6)N1···C4v3.566 (6)
O2···O8iii2.693 (4)C1···C5v3.358 (7)
O2···O9iv2.942 (8)C1···C4v3.572 (7)
O2···O7i3.448 (7)C2···C6viii3.573 (7)
O2···C7iii3.562 (6)C3···C7viii3.368 (8)
O4···C3v3.322 (5)C3···C9v3.390 (7)
O5···O8i2.569 (6)C3···C6viii3.496 (8)
O5···C18i3.328 (5)C4···C5viii3.549 (7)
O5···C15vi3.352 (7)C4···C4viii3.598 (10)
O5···C17i3.464 (6)C5···C9viii3.402 (7)
O5···O6Ei3.500 (5)C5···C10v3.581 (8)
O7···O9iv2.798 (8)C11···C13vi3.399 (7)
O7···O8iv3.244 (7)C12···C13vi3.428 (6)
O7···C10vii3.338 (7)C12···C14vi3.461 (7)
O7···C5viii3.427 (6)C12···C16i3.564 (7)
O7···C6viii3.460 (7)C12···C17i3.597 (7)
O7···C13ii3.581 (6)C14···C17ii3.488 (7)
O8···C13vi3.411 (6)C15···C18ii3.495 (7)
O8···C20vii3.481 (7)C16···C19ii3.477 (7)
O8···C10ix3.540 (5)C17···C20vii3.549 (6)
O1—Co1—O3E153.9 (1)C6—C5—H5120.4
O1—Co1—O498.1 (1)C5—C6—C7123.3 (4)
O1—Co1—O6E91.7 (1)C5—C6—H6118.4
O1—Co1—N177.8 (1)C7—C6—H6118.4
O1—Co1—N2101.4 (1)C6—C7—C8119.0 (4)
O3E—Co1—O488.8 (1)C6—C7—H7120.5
O3E—Co1—O6E93.1 (1)C8—C7—H7120.5
O3E—Co1—N176.0 (1)O3E—C8—C7126.0 (4)
O3E—Co1—N2104.6 (1)O3E—C8—C9115.4 (3)
O4—Co1—O6E153.4 (1)C7—C8—C9118.6 (4)
O4—Co1—N1105.8 (1)N1—C9—C4121.6 (4)
O4—Co1—N279.4 (2)N1—C9—C8115.9 (4)
O6E—Co1—N1100.4 (2)C4—C9—C8122.5 (3)
O6E—Co1—N274.5 (2)O1—C10—O2126.0 (4)
N1—Co1—N2174.8 (2)O1—C10—C1116.0 (4)
Co1—O1—C10113.7 (2)O2—C10—C1118.0 (4)
Co1—O3E—C8111.9 (3)N2—C11—C12121.8 (5)
Co1—O3E—H3E125 (3)N2—C11—C20112.9 (4)
C8—O3E—H3E114 (3)C12—C11—C20125.3 (5)
Co1—O4—C20113.9 (3)C11—C12—C13118.6 (5)
Co1—O6E—C18111.6 (3)C11—C12—H12120.7
Co1—O6E—H6E134 (4)C13—C12—H12120.7
C18—O6E—H6E106 (4)C12—C13—C14120.8 (4)
H7A—O7—H7B117 (7)C12—C13—H13119.6
H8A—O8—H8B116 (5)C14—C13—H13119.6
H9A—O9—H9B115 (7)C13—C14—C15126.1 (4)
Co1—N1—C1119.4 (2)C13—C14—C19116.6 (5)
Co1—N1—C9120.5 (3)C15—C14—C19117.3 (5)
C1—N1—C9120.1 (4)C14—C15—C16121.0 (5)
Co1—N2—C11117.2 (3)C14—C15—H15119.5
Co1—N2—C19121.9 (3)C16—C15—H15119.5
C11—N2—C19120.7 (4)C15—C16—C17121.3 (6)
N1—C1—C2121.9 (3)C15—C16—H16119.3
N1—C1—C10112.2 (4)C17—C16—H16119.3
C2—C1—C10125.9 (4)C16—C17—C18119.7 (6)
C1—C2—C3119.2 (5)C16—C17—H17120.2
C1—C2—H2120.4C18—C17—H17120.1
C3—C2—H2120.4O6E—C18—C17126.1 (5)
C2—C3—C4120.3 (4)O6E—C18—C19114.7 (5)
C2—C3—H3119.8C17—C18—C19119.2 (5)
C4—C3—H3119.8N2—C19—C14121.4 (5)
C3—C4—C5125.7 (4)N2—C19—C18117.1 (4)
C3—C4—C9116.8 (3)C14—C19—C18121.4 (5)
C5—C4—C9117.4 (4)O4—C20—O5127.0 (5)
C4—C5—C6119.2 (4)O4—C20—C11116.3 (5)
C4—C5—H5120.4O5—C20—C11116.7 (4)
Co1—O1—C10—O2170.5 (4)O6E—Co1—N2—C193.9 (3)
Co1—O1—C10—C110.2 (6)O6E—C18—C17—C16178.5 (4)
Co1—O3E—C8—C7176.5 (4)O6E—C18—C19—N20.2 (6)
Co1—O3E—C8—C94.0 (5)O6E—C18—C19—C14179.1 (4)
Co1—O4—C20—O5177.5 (4)N1—Co1—O1—C106.9 (4)
Co1—O4—C20—C110.0 (5)N1—Co1—O3E—C84.4 (3)
Co1—O6E—C18—C17175.7 (4)N1—Co1—O4—C20177.5 (3)
Co1—O6E—C18—C193.1 (5)N1—Co1—O6E—C18175.6 (3)
Co1—N1—C1—C2177.5 (4)N1—C1—C2—C31.3 (8)
Co1—N1—C1—C102.6 (6)N1—C9—C4—C31.7 (7)
Co1—N1—C9—C4176.0 (4)N1—C9—C4—C5178.7 (5)
Co1—N1—C9—C83.6 (6)N1—C9—C8—C7179.7 (5)
Co1—N2—C11—C12174.7 (3)N2—Co1—O1—C10167.9 (4)
Co1—N2—C11—C205.5 (4)N2—Co1—O3E—C8179.1 (3)
Co1—N2—C19—C14175.4 (3)N2—Co1—O4—C202.3 (3)
Co1—N2—C19—C183.5 (5)N2—Co1—O6E—C183.7 (3)
O1—Co1—O3E—C84.0 (5)N2—C11—C12—C131.7 (6)
O1—Co1—O4—C2097.9 (3)N2—C19—C14—C130.2 (6)
O1—Co1—O6E—C1897.7 (3)N2—C19—C14—C15179.2 (4)
O1—Co1—N1—C11.9 (4)N2—C19—C18—C17178.6 (4)
O1—Co1—N1—C9175.5 (4)C1—N1—C9—C41.4 (7)
O1—Co1—N2—C1191.8 (3)C1—N1—C9—C8179.0 (4)
O1—Co1—N2—C1984.8 (3)C1—C2—C3—C41.0 (8)
O1—C10—C1—N18.7 (7)C2—C1—N1—C90.1 (7)
O1—C10—C1—C2171.4 (5)C2—C3—C4—C5180.0 (5)
O2—C10—C1—N1171.9 (5)C2—C3—C4—C90.5 (8)
O2—C10—C1—C27.9 (8)C3—C2—C1—C10178.8 (5)
O3E—Co1—O1—C107.3 (6)C3—C4—C5—C6179.0 (5)
O3E—Co1—O4—C20107.4 (3)C3—C4—C9—C8178.8 (5)
O3E—Co1—O6E—C18108.0 (3)C4—C5—C6—C70.6 (9)
O3E—Co1—N1—C1178.3 (4)C4—C9—C8—C70.1 (8)
O3E—Co1—N1—C94.3 (3)C5—C4—C9—C80.8 (7)
O3E—Co1—N2—C1190.4 (3)C5—C6—C7—C81.6 (8)
O3E—Co1—N2—C1993.0 (3)C6—C5—C4—C90.6 (8)
O3E—C8—C7—C6179.2 (5)C6—C7—C8—C91.3 (8)
O3E—C8—C9—N10.7 (6)C9—N1—C1—C10180.0 (4)
O3E—C8—C9—C4179.7 (5)C11—N2—C19—C141.1 (6)
O4—Co1—O1—C10111.4 (4)C11—N2—C19—C18180.0 (4)
O4—Co1—O3E—C8102.2 (3)C11—C12—C13—C140.7 (7)
O4—Co1—O6E—C1814.3 (4)C12—C11—N2—C191.9 (6)
O4—Co1—N1—C197.0 (4)C12—C13—C14—C15179.3 (5)
O4—Co1—N1—C980.4 (4)C12—C13—C14—C190.0 (6)
O4—Co1—N2—C114.4 (3)C13—C12—C11—C20178.0 (4)
O4—Co1—N2—C19179.0 (3)C13—C14—C15—C16177.8 (5)
O4—C20—C11—N23.5 (5)C13—C14—C19—C18179.0 (4)
O4—C20—C11—C12176.8 (4)C14—C15—C16—C172.1 (8)
O5—C20—C11—N2174.2 (4)C14—C19—C18—C170.3 (6)
O5—C20—C11—C125.5 (6)C15—C14—C19—C180.4 (6)
O6E—Co1—O1—C1093.4 (4)C15—C16—C17—C181.4 (7)
O6E—Co1—O3E—C8104.3 (3)C16—C15—C14—C191.5 (7)
O6E—Co1—O4—C2012.7 (5)C16—C17—C18—C190.2 (7)
O6E—Co1—N1—C187.6 (4)C19—N2—C11—C20177.9 (4)
O6E—Co1—N1—C995.0 (4)C19—N2—C11—C20177.9 (4)
O6E—Co1—N2—C11179.6 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1; (iii) x1, y, z1; (iv) x1, y, z; (v) x+1, y+1, z+1; (vi) x+1, y, z+1; (vii) x, y, z+1; (viii) x+1, y+1, z+2; (ix) x+1, y, z+1; (x) x+1, y, z.
Hydrogen-bond geometry (º) top
D—H···AD—H···A
O3E—H3E···O8171 (6)
O6E—H6E···O7176 (5)
 

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