Bis(8-hydroxy­quinoline-2-carboxyl­ato-κ³N,O,O′)­cobalt(II) trihydrate

The title compound, [Co(C₁₀H₇NO₃)₂]·3H₂O, contains six-coordinate Co^II 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.

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

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Computing details

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)

Crystal data

[Co(C10H7NO3)2]·3H2O	Z = 2
Mr = 489.29	F(000) = 502.0
Triclinic, P1	Dx = 1.683 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.7107 Å
a = 9.255 (1) Å	Cell parameters from 25 reflections
b = 15.852 (3) Å	θ = 12.8–14.6°
c = 7.192 (1) Å	µ = 0.95 mm^−1
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) Å^3

Data collection

Rigaku AFC-5R diffractometer	Rint = 0.049
ω–2θ scans	θmax = 27.5°
Absorption correction: ψ scan (North et al., 1968)	h = 0→12
Tmin = 0.892, Tmax = 0.909	k = −20→20
4707 measured reflections	l = −9→8
4438 independent reflections	3 standard reflections every 150 reflections
2256 reflections with I > 2σ(I)	intensity decay: 0.2%

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.043	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.162	(Δ/σ)max < 0.001
S = 0.85	Δρmax = 0.43 e Å^−3
4438 reflections	Δρmin = −0.43 e Å^−3
313 parameters

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.35207 (7)	0.24758 (4)	0.51576 (9)	0.0319 (2)
O1	0.1317 (4)	0.2541 (2)	0.3276 (5)	0.0432 (8)
O2	−0.0253 (4)	0.3459 (2)	0.2895 (5)	0.0534 (9)
O3E	0.5861 (4)	0.3048 (2)	0.7474 (5)	0.0413 (7)
O4	0.4626 (4)	0.2390 (2)	0.3029 (5)	0.0442 (8)
O5	0.5243 (4)	0.1378 (2)	0.1115 (5)	0.0494 (9)
O6E	0.2426 (4)	0.1922 (2)	0.7353 (5)	0.0477 (8)
O7	0.0482 (5)	0.2382 (3)	0.8926 (7)	0.081 (1)
O8	0.7296 (4)	0.2335 (2)	0.9985 (5)	0.0502 (9)
O9	0.8482 (6)	0.3032 (4)	0.6062 (9)	0.098 (2)
N1	0.3603 (4)	0.3729 (2)	0.5872 (5)	0.0305 (8)
N2	0.3328 (4)	0.1194 (2)	0.4604 (5)	0.0330 (8)
C1	0.2374 (5)	0.4017 (3)	0.5009 (6)	0.0325 (9)
C2	0.2388 (6)	0.4908 (3)	0.5403 (7)	0.039 (1)
C3	0.3718 (6)	0.5504 (3)	0.6686 (7)	0.037 (1)
C4	0.5056 (5)	0.5218 (3)	0.7625 (6)	0.0339 (10)
C5	0.6482 (6)	0.5761 (3)	0.8960 (7)	0.040 (1)
C6	0.7662 (6)	0.5390 (3)	0.9773 (7)	0.041 (1)
C7	0.7524 (5)	0.4478 (3)	0.9356 (7)	0.039 (1)
C8	0.6166 (5)	0.3935 (3)	0.8045 (6)	0.0320 (9)
C9	0.4932 (5)	0.4306 (3)	0.7182 (6)	0.0291 (9)
C10	0.1029 (5)	0.3287 (3)	0.3620 (7)	0.038 (1)
C11	0.3831 (5)	0.0887 (3)	0.3179 (6)	0.0343 (10)
C12	0.3633 (6)	−0.0016 (3)	0.2561 (7)	0.044 (1)
C13	0.2933 (6)	−0.0590 (3)	0.3505 (8)	0.046 (1)
C14	0.2405 (5)	−0.0280 (3)	0.5051 (7)	0.040 (1)
C15	0.1658 (6)	−0.0802 (3)	0.6111 (9)	0.051 (1)
C16	0.1157 (6)	−0.0436 (4)	0.7516 (8)	0.053 (1)
C17	0.1404 (6)	0.0487 (4)	0.8024 (8)	0.050 (1)
C18	0.2138 (5)	0.1021 (3)	0.7048 (7)	0.039 (1)
C19	0.2638 (5)	0.0641 (3)	0.5558 (7)	0.036 (1)
C20	0.4622 (5)	0.1609 (3)	0.2344 (7)	0.037 (1)
H2	0.1506	0.5093	0.4803	0.0473*
H3	0.3744	0.6098	0.6941	0.0446*
H3E	0.632 (6)	0.278 (3)	0.846 (7)	0.0619*
H5	0.6620	0.6367	0.9287	0.0482*
H6	0.8604	0.5757	1.0646	0.0491*
H6E	0.172 (6)	0.206 (4)	0.790 (9)	0.0715*
H7	0.8350	0.4251	0.9968	0.0464*
H7A	0.040 (9)	0.226 (6)	1.008 (8)	0.1216*
H7B	−0.034 (7)	0.253 (5)	0.811 (9)	0.1216*
H8A	0.818 (5)	0.268 (3)	1.090 (7)	0.0753*
H8B	0.656 (5)	0.206 (4)	1.045 (8)	0.0753*
H9A	0.891 (9)	0.319 (6)	0.51 (1)	0.1468*
H9B	0.742 (4)	0.294 (6)	0.57 (1)	0.1468*
H12	0.3969	−0.0222	0.1534	0.0523*
H13	0.2804	−0.1192	0.3121	0.0550*
H15	0.1509	−0.1409	0.5837	0.0617*
H16	0.0637	−0.0797	0.8166	0.0633*
H17	0.1069	0.0730	0.9019	0.0605*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0340 (3)	0.0242 (3)	0.0351 (3)	0.0064 (2)	0.0093 (3)	0.0053 (2)
O1	0.041 (2)	0.031 (2)	0.049 (2)	0.004 (1)	0.008 (2)	0.004 (1)
O2	0.036 (2)	0.054 (2)	0.060 (2)	0.011 (2)	0.001 (2)	0.012 (2)
O3E	0.043 (2)	0.033 (2)	0.040 (2)	0.010 (1)	0.005 (2)	0.002 (1)
O4	0.055 (2)	0.031 (2)	0.049 (2)	0.007 (1)	0.025 (2)	0.008 (1)
O5	0.056 (2)	0.047 (2)	0.051 (2)	0.011 (2)	0.030 (2)	0.008 (2)
O6E	0.054 (2)	0.040 (2)	0.055 (2)	0.012 (2)	0.028 (2)	0.009 (2)
O7	0.066 (3)	0.088 (3)	0.085 (3)	0.013 (2)	0.038 (3)	−0.014 (3)
O8	0.050 (2)	0.048 (2)	0.044 (2)	0.004 (2)	0.009 (2)	0.013 (2)
O9	0.090 (4)	0.118 (4)	0.118 (4)	0.046 (4)	0.063 (4)	0.037 (4)
N1	0.031 (2)	0.030 (2)	0.027 (2)	0.001 (1)	0.008 (2)	0.004 (1)
N2	0.034 (2)	0.029 (2)	0.035 (2)	0.010 (2)	0.007 (2)	0.008 (2)
C1	0.033 (2)	0.034 (2)	0.032 (2)	0.009 (2)	0.013 (2)	0.005 (2)
C2	0.045 (3)	0.039 (2)	0.041 (3)	0.018 (2)	0.017 (2)	0.013 (2)
C3	0.049 (3)	0.029 (2)	0.036 (2)	0.009 (2)	0.018 (2)	0.005 (2)
C4	0.041 (3)	0.030 (2)	0.032 (2)	0.005 (2)	0.016 (2)	0.008 (2)
C5	0.048 (3)	0.029 (2)	0.037 (2)	−0.002 (2)	0.017 (2)	−0.001 (2)
C6	0.034 (2)	0.041 (3)	0.038 (3)	−0.002 (2)	0.009 (2)	0.003 (2)
C7	0.037 (3)	0.040 (2)	0.037 (3)	0.006 (2)	0.010 (2)	0.011 (2)
C8	0.032 (2)	0.031 (2)	0.032 (2)	0.005 (2)	0.011 (2)	0.006 (2)
C9	0.036 (2)	0.026 (2)	0.026 (2)	0.004 (2)	0.015 (2)	0.005 (2)
C10	0.032 (3)	0.039 (3)	0.040 (3)	0.006 (2)	0.006 (2)	0.011 (2)
C11	0.029 (2)	0.035 (2)	0.036 (2)	0.008 (2)	0.006 (2)	0.007 (2)
C12	0.042 (3)	0.039 (3)	0.040 (3)	0.011 (2)	0.003 (2)	0.001 (2)
C13	0.044 (3)	0.026 (2)	0.057 (3)	0.005 (2)	0.005 (2)	0.005 (2)
C14	0.029 (2)	0.032 (2)	0.049 (3)	0.004 (2)	0.000 (2)	0.012 (2)
C15	0.046 (3)	0.035 (3)	0.065 (4)	0.005 (2)	0.006 (3)	0.023 (2)
C16	0.046 (3)	0.050 (3)	0.057 (3)	0.001 (2)	0.010 (3)	0.029 (3)
C17	0.041 (3)	0.062 (3)	0.048 (3)	0.011 (2)	0.011 (2)	0.023 (3)
C18	0.037 (3)	0.038 (2)	0.036 (2)	0.007 (2)	0.006 (2)	0.012 (2)
C19	0.029 (2)	0.036 (2)	0.039 (3)	0.008 (2)	0.004 (2)	0.013 (2)
C20	0.036 (2)	0.036 (2)	0.035 (2)	0.008 (2)	0.007 (2)	0.008 (2)

Geometric parameters (Å, º)

Co1—O1	2.122 (3)	C2—H2	0.930
Co1—O3E	2.226 (3)	C3—C4	1.420 (7)
Co1—O4	2.082 (4)	C3—H3	0.930
Co1—O6E	2.285 (4)	C4—C5	1.403 (5)
Co1—N1	1.966 (4)	C4—C9	1.413 (6)
Co1—N2	1.979 (4)	C5—C6	1.365 (7)
O1—C10	1.274 (6)	C5—H5	0.930
O2—C10	1.250 (6)	C6—C7	1.408 (7)
O3E—C8	1.358 (5)	C6—H6	0.930
O3E—H3E	0.92 (5)	C7—C8	1.361 (5)
O4—C20	1.272 (6)	C7—H7	0.930
O5—C20	1.244 (7)	C8—C9	1.412 (6)
O6E—C18	1.373 (6)	C11—C12	1.399 (6)
O6E—H6E	0.90 (5)	C11—C20	1.514 (7)
O7—H7A	0.90 (6)	C12—C13	1.372 (8)
O7—H7B	0.91 (7)	C12—H12	0.930
O8—H8A	0.90 (5)	C13—C14	1.412 (8)
O8—H8B	0.90 (5)	C13—H13	0.930
O9—H9A	0.93 (8)	C14—C15	1.407 (8)
O9—H9B	0.91 (5)	C14—C19	1.413 (6)
N1—C1	1.328 (6)	C15—C16	1.345 (9)
N1—C9	1.364 (4)	C15—H15	0.930
N2—C11	1.323 (7)	C16—C17	1.414 (8)
N2—C19	1.351 (6)	C16—H16	0.930
C1—C2	1.400 (7)	C17—C18	1.365 (8)
C1—C10	1.501 (5)	C17—H17	0.930
C2—C3	1.371 (5)	C18—C19	1.402 (8)
O1···O7^i	2.956 (6)	O9···C10^x	3.321 (9)
O1···C16^ii	3.502 (6)	N1···C4^v	3.566 (6)
O2···O8^iii	2.693 (4)	C1···C5^v	3.358 (7)
O2···O9^iv	2.942 (8)	C1···C4^v	3.572 (7)
O2···O7^i	3.448 (7)	C2···C6^viii	3.573 (7)
O2···C7^iii	3.562 (6)	C3···C7^viii	3.368 (8)
O4···C3^v	3.322 (5)	C3···C9^v	3.390 (7)
O5···O8^i	2.569 (6)	C3···C6^viii	3.496 (8)
O5···C18^i	3.328 (5)	C4···C5^viii	3.549 (7)
O5···C15^vi	3.352 (7)	C4···C4^viii	3.598 (10)
O5···C17^i	3.464 (6)	C5···C9^viii	3.402 (7)
O5···O6E^i	3.500 (5)	C5···C10^v	3.581 (8)
O7···O9^iv	2.798 (8)	C11···C13^vi	3.399 (7)
O7···O8^iv	3.244 (7)	C12···C13^vi	3.428 (6)
O7···C10^vii	3.338 (7)	C12···C14^vi	3.461 (7)
O7···C5^viii	3.427 (6)	C12···C16^i	3.564 (7)
O7···C6^viii	3.460 (7)	C12···C17^i	3.597 (7)
O7···C13^ii	3.581 (6)	C14···C17^ii	3.488 (7)
O8···C13^vi	3.411 (6)	C15···C18^ii	3.495 (7)
O8···C20^vii	3.481 (7)	C16···C19^ii	3.477 (7)
O8···C10^ix	3.540 (5)	C17···C20^vii	3.549 (6)
O1—Co1—O3E	153.9 (1)	C6—C5—H5	120.4
O1—Co1—O4	98.1 (1)	C5—C6—C7	123.3 (4)
O1—Co1—O6E	91.7 (1)	C5—C6—H6	118.4
O1—Co1—N1	77.8 (1)	C7—C6—H6	118.4
O1—Co1—N2	101.4 (1)	C6—C7—C8	119.0 (4)
O3E—Co1—O4	88.8 (1)	C6—C7—H7	120.5
O3E—Co1—O6E	93.1 (1)	C8—C7—H7	120.5
O3E—Co1—N1	76.0 (1)	O3E—C8—C7	126.0 (4)
O3E—Co1—N2	104.6 (1)	O3E—C8—C9	115.4 (3)
O4—Co1—O6E	153.4 (1)	C7—C8—C9	118.6 (4)
O4—Co1—N1	105.8 (1)	N1—C9—C4	121.6 (4)
O4—Co1—N2	79.4 (2)	N1—C9—C8	115.9 (4)
O6E—Co1—N1	100.4 (2)	C4—C9—C8	122.5 (3)
O6E—Co1—N2	74.5 (2)	O1—C10—O2	126.0 (4)
N1—Co1—N2	174.8 (2)	O1—C10—C1	116.0 (4)
Co1—O1—C10	113.7 (2)	O2—C10—C1	118.0 (4)
Co1—O3E—C8	111.9 (3)	N2—C11—C12	121.8 (5)
Co1—O3E—H3E	125 (3)	N2—C11—C20	112.9 (4)
C8—O3E—H3E	114 (3)	C12—C11—C20	125.3 (5)
Co1—O4—C20	113.9 (3)	C11—C12—C13	118.6 (5)
Co1—O6E—C18	111.6 (3)	C11—C12—H12	120.7
Co1—O6E—H6E	134 (4)	C13—C12—H12	120.7
C18—O6E—H6E	106 (4)	C12—C13—C14	120.8 (4)
H7A—O7—H7B	117 (7)	C12—C13—H13	119.6
H8A—O8—H8B	116 (5)	C14—C13—H13	119.6
H9A—O9—H9B	115 (7)	C13—C14—C15	126.1 (4)
Co1—N1—C1	119.4 (2)	C13—C14—C19	116.6 (5)
Co1—N1—C9	120.5 (3)	C15—C14—C19	117.3 (5)
C1—N1—C9	120.1 (4)	C14—C15—C16	121.0 (5)
Co1—N2—C11	117.2 (3)	C14—C15—H15	119.5
Co1—N2—C19	121.9 (3)	C16—C15—H15	119.5
C11—N2—C19	120.7 (4)	C15—C16—C17	121.3 (6)
N1—C1—C2	121.9 (3)	C15—C16—H16	119.3
N1—C1—C10	112.2 (4)	C17—C16—H16	119.3
C2—C1—C10	125.9 (4)	C16—C17—C18	119.7 (6)
C1—C2—C3	119.2 (5)	C16—C17—H17	120.2
C1—C2—H2	120.4	C18—C17—H17	120.1
C3—C2—H2	120.4	O6E—C18—C17	126.1 (5)
C2—C3—C4	120.3 (4)	O6E—C18—C19	114.7 (5)
C2—C3—H3	119.8	C17—C18—C19	119.2 (5)
C4—C3—H3	119.8	N2—C19—C14	121.4 (5)
C3—C4—C5	125.7 (4)	N2—C19—C18	117.1 (4)
C3—C4—C9	116.8 (3)	C14—C19—C18	121.4 (5)
C5—C4—C9	117.4 (4)	O4—C20—O5	127.0 (5)
C4—C5—C6	119.2 (4)	O4—C20—C11	116.3 (5)
C4—C5—H5	120.4	O5—C20—C11	116.7 (4)
Co1—O1—C10—O2	−170.5 (4)	O6E—Co1—N2—C19	3.9 (3)
Co1—O1—C10—C1	10.2 (6)	O6E—C18—C17—C16	178.5 (4)
Co1—O3E—C8—C7	−176.5 (4)	O6E—C18—C19—N2	−0.2 (6)
Co1—O3E—C8—C9	4.0 (5)	O6E—C18—C19—C14	−179.1 (4)
Co1—O4—C20—O5	−177.5 (4)	N1—Co1—O1—C10	−6.9 (4)
Co1—O4—C20—C11	0.0 (5)	N1—Co1—O3E—C8	−4.4 (3)
Co1—O6E—C18—C17	−175.7 (4)	N1—Co1—O4—C20	−177.5 (3)
Co1—O6E—C18—C19	3.1 (5)	N1—Co1—O6E—C18	175.6 (3)
Co1—N1—C1—C2	−177.5 (4)	N1—C1—C2—C3	1.3 (8)
Co1—N1—C1—C10	2.6 (6)	N1—C9—C4—C3	1.7 (7)
Co1—N1—C9—C4	176.0 (4)	N1—C9—C4—C5	−178.7 (5)
Co1—N1—C9—C8	−3.6 (6)	N1—C9—C8—C7	179.7 (5)
Co1—N2—C11—C12	−174.7 (3)	N2—Co1—O1—C10	167.9 (4)
Co1—N2—C11—C20	5.5 (4)	N2—Co1—O3E—C8	−179.1 (3)
Co1—N2—C19—C14	175.4 (3)	N2—Co1—O4—C20	2.3 (3)
Co1—N2—C19—C18	−3.5 (5)	N2—Co1—O6E—C18	−3.7 (3)
O1—Co1—O3E—C8	−4.0 (5)	N2—C11—C12—C13	−1.7 (6)
O1—Co1—O4—C20	−97.9 (3)	N2—C19—C14—C13	0.2 (6)
O1—Co1—O6E—C18	97.7 (3)	N2—C19—C14—C15	−179.2 (4)
O1—Co1—N1—C1	1.9 (4)	N2—C19—C18—C17	178.6 (4)
O1—Co1—N1—C9	−175.5 (4)	C1—N1—C9—C4	−1.4 (7)
O1—Co1—N2—C11	91.8 (3)	C1—N1—C9—C8	179.0 (4)
O1—Co1—N2—C19	−84.8 (3)	C1—C2—C3—C4	−1.0 (8)
O1—C10—C1—N1	−8.7 (7)	C2—C1—N1—C9	−0.1 (7)
O1—C10—C1—C2	171.4 (5)	C2—C3—C4—C5	180.0 (5)
O2—C10—C1—N1	171.9 (5)	C2—C3—C4—C9	−0.5 (8)
O2—C10—C1—C2	−7.9 (8)	C3—C2—C1—C10	−178.8 (5)
O3E—Co1—O1—C10	−7.3 (6)	C3—C4—C5—C6	179.0 (5)
O3E—Co1—O4—C20	107.4 (3)	C3—C4—C9—C8	−178.8 (5)
O3E—Co1—O6E—C18	−108.0 (3)	C4—C5—C6—C7	−0.6 (9)
O3E—Co1—N1—C1	−178.3 (4)	C4—C9—C8—C7	0.1 (8)
O3E—Co1—N1—C9	4.3 (3)	C5—C4—C9—C8	0.8 (7)
O3E—Co1—N2—C11	−90.4 (3)	C5—C6—C7—C8	1.6 (8)
O3E—Co1—N2—C19	93.0 (3)	C6—C5—C4—C9	−0.6 (8)
O3E—C8—C7—C6	179.2 (5)	C6—C7—C8—C9	−1.3 (8)
O3E—C8—C9—N1	−0.7 (6)	C9—N1—C1—C10	180.0 (4)
O3E—C8—C9—C4	179.7 (5)	C11—N2—C19—C14	−1.1 (6)
O4—Co1—O1—C10	−111.4 (4)	C11—N2—C19—C18	−180.0 (4)
O4—Co1—O3E—C8	102.2 (3)	C11—C12—C13—C14	0.7 (7)
O4—Co1—O6E—C18	−14.3 (4)	C12—C11—N2—C19	1.9 (6)
O4—Co1—N1—C1	97.0 (4)	C12—C13—C14—C15	179.3 (5)
O4—Co1—N1—C9	−80.4 (4)	C12—C13—C14—C19	0.0 (6)
O4—Co1—N2—C11	−4.4 (3)	C13—C12—C11—C20	178.0 (4)
O4—Co1—N2—C19	179.0 (3)	C13—C14—C15—C16	−177.8 (5)
O4—C20—C11—N2	−3.5 (5)	C13—C14—C19—C18	179.0 (4)
O4—C20—C11—C12	176.8 (4)	C14—C15—C16—C17	−2.1 (8)
O5—C20—C11—N2	174.2 (4)	C14—C19—C18—C17	−0.3 (6)
O5—C20—C11—C12	−5.5 (6)	C15—C14—C19—C18	−0.4 (6)
O6E—Co1—O1—C10	93.4 (4)	C15—C16—C17—C18	1.4 (7)
O6E—Co1—O3E—C8	−104.3 (3)	C16—C15—C14—C19	1.5 (7)
O6E—Co1—O4—C20	12.7 (5)	C16—C17—C18—C19	−0.2 (7)
O6E—Co1—N1—C1	−87.6 (4)	C19—N2—C11—C20	−177.9 (4)
O6E—Co1—N1—C9	95.0 (4)	C19—N2—C11—C20	−177.9 (4)
O6E—Co1—N2—C11	−179.6 (3)

Symmetry codes: (i) x, y, z−1; (ii) −x, −y, −z+1; (iii) x−1, y, z−1; (iv) x−1, 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)

D—H···A	D—H···A
O3E—H3E···O8	171 (6)
O6E—H6E···O7	176 (5)