Tetra­aqua­bis­[(2-oxo-1,2-dihydropyridin-1-yl)­acetato-κO²]­cobalt(II)

The title complex, [Co(2-OPA)₂(H₂O)₄] [2-OPA⁻ = (2-oxo-1,2-dihydropyridin-1-yl)­acetate, C₇H₆NO], is a neutral mononuclear compound. The Co^II atom, located on an inversion center, has an octahedral coordination geometry involving two carbonyl O atoms of different 2-OPA⁻ ligands and four water mol­ecules. A layer structure is formed via O—H...O intermolecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.039
• wR factor = 0.100
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O2W     ..       5.93 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         O3
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        Co1
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   3 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

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC , 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-II (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaquabis[(2-oxo-4H-pyridin-1-yl)acetate]cobalt(II)

Crystal data

[Co(C7H6NO)2(H2O)4]	F(000) = 450
Mr = 435.25	Dx = 1.627 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6681 reflections
a = 10.527 (2) Å	θ = 3.3–27.5°
b = 7.0943 (14) Å	µ = 1.02 mm^−1
c = 13.007 (3) Å	T = 293 K
β = 113.83 (3)°	Prism, pink
V = 888.6 (4) Å^3	0.36 × 0.25 × 0.18 mm
Z = 2

Data collection

Rigaku RAXIS-RAPID diffractometer	2031 independent reflections
Radiation source: fine-focus sealed tube	1776 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −13→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −9→9
Tmin = 0.709, Tmax = 0.837	l = −16→16
7469 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.100	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0512P)^2 + 0.7445P] where P = (Fo^2 + 2Fc^2)/3
2031 reflections	(Δ/σ)max < 0.001
136 parameters	Δρmax = 0.58 e Å^−3
6 restraints	Δρmin = −0.31 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.0000	0.0000	0.5000	0.02566 (14)
O1W	0.0321 (2)	0.1517 (3)	0.64431 (15)	0.0531 (5)
H1W1	−0.0567 (11)	0.143 (6)	0.621 (3)	0.080*
H1W2	0.064 (3)	0.108 (6)	0.7123 (14)	0.080*
O2W	0.10012 (16)	−0.2412 (2)	0.59896 (14)	0.0337 (4)
H2W1	0.147 (2)	−0.304 (3)	0.570 (2)	0.051*
H2W2	0.041 (2)	−0.315 (3)	0.607 (2)	0.051*
O1	0.25580 (17)	0.5484 (3)	0.51970 (14)	0.0382 (4)
O2	0.08666 (19)	0.5036 (2)	0.34996 (14)	0.0401 (4)
O3	0.17912 (17)	0.1043 (3)	0.49781 (17)	0.0520 (5)
N1	0.37898 (18)	0.2174 (3)	0.50381 (15)	0.0294 (4)
C1	0.3079 (2)	0.1110 (3)	0.5514 (2)	0.0339 (5)
C2	0.3882 (3)	0.0203 (4)	0.6543 (2)	0.0416 (6)
H2	0.3446	−0.0531	0.6896	0.050*
C3	0.5284 (3)	0.0395 (4)	0.7017 (2)	0.0478 (7)
H3	0.5797	−0.0191	0.7699	0.057*
C4	0.5965 (3)	0.1466 (4)	0.6488 (2)	0.0471 (7)
H4	0.6927	0.1587	0.6810	0.057*
C5	0.5197 (2)	0.2322 (3)	0.5501 (2)	0.0377 (5)
H5	0.5638	0.3020	0.5135	0.045*
C6	0.2931 (2)	0.3196 (3)	0.40150 (19)	0.0346 (5)
H6A	0.2329	0.2316	0.3462	0.042*
H6B	0.3523	0.3797	0.3702	0.042*
C7	0.2045 (2)	0.4698 (3)	0.42696 (19)	0.0306 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0250 (2)	0.0261 (2)	0.0260 (2)	−0.00082 (15)	0.01043 (15)	0.00091 (16)
O1W	0.0816 (14)	0.0411 (10)	0.0300 (9)	0.0150 (10)	0.0157 (9)	0.0007 (8)
O2W	0.0330 (8)	0.0328 (8)	0.0373 (9)	0.0016 (7)	0.0162 (7)	0.0038 (7)
O1	0.0370 (9)	0.0405 (9)	0.0354 (9)	−0.0001 (7)	0.0129 (7)	−0.0088 (7)
O2	0.0455 (9)	0.0362 (9)	0.0319 (8)	0.0074 (7)	0.0087 (7)	−0.0001 (7)
O3	0.0285 (8)	0.0576 (12)	0.0673 (13)	−0.0039 (8)	0.0167 (8)	0.0219 (11)
N1	0.0281 (8)	0.0280 (9)	0.0332 (9)	−0.0021 (7)	0.0136 (7)	−0.0024 (8)
C1	0.0313 (11)	0.0309 (11)	0.0410 (12)	−0.0016 (9)	0.0162 (9)	0.0016 (10)
C2	0.0496 (14)	0.0381 (13)	0.0388 (13)	0.0035 (11)	0.0193 (11)	0.0044 (10)
C3	0.0499 (15)	0.0435 (14)	0.0359 (13)	0.0082 (12)	0.0029 (11)	−0.0027 (11)
C4	0.0274 (11)	0.0447 (14)	0.0565 (16)	0.0000 (10)	0.0039 (11)	−0.0155 (13)
C5	0.0314 (11)	0.0328 (12)	0.0529 (14)	−0.0055 (9)	0.0214 (10)	−0.0117 (11)
C6	0.0420 (12)	0.0320 (11)	0.0321 (11)	0.0006 (10)	0.0173 (10)	−0.0003 (9)
C7	0.0358 (11)	0.0266 (10)	0.0329 (11)	−0.0023 (8)	0.0176 (9)	0.0024 (9)

Geometric parameters (Å, º)

Co1—O1W	2.0694 (19)	O2W—H2W2	0.85 (3)
Co1—O2W	2.1447 (17)	N1—C5	1.359 (3)
Co1—O3	2.0364 (17)	N1—C1	1.374 (3)
O3—C1	1.250 (3)	N1—C6	1.463 (3)
C2—C3	1.356 (4)	C1—C2	1.416 (3)
C4—C5	1.353 (4)	C2—H2	0.9300
O1—C7	1.238 (3)	C3—C4	1.401 (4)
O2—C7	1.263 (3)	C3—H3	0.9300
Co1—O1W^i	2.0694 (19)	C4—H4	0.9300
Co1—O2W^i	2.1447 (17)	C5—H5	0.9300
Co1—O3^i	2.0364 (17)	C6—C7	1.538 (3)
O1W—H1W1	0.86 (3)	C6—H6A	0.9700
O1W—H1W2	0.86 (3)	C6—H6B	0.9700
O2W—H2W1	0.86 (3)
O3—Co1—O1W	90.63 (10)	C1—N1—C6	115.68 (18)
O3—Co1—O1W^i	89.37 (10)	O3—C1—N1	115.8 (2)
O3—Co1—O2W	93.73 (7)	O3—C1—C2	127.6 (2)
O3—Co1—O2W^i	86.27 (7)	N1—C1—C2	116.7 (2)
O1W—Co1—O2W	90.57 (7)	C3—C2—C1	120.6 (3)
O1W—Co1—O2W^i	89.43 (7)	C3—C2—H2	119.7
N1—C6—C7	110.66 (19)	C1—C2—H2	119.7
O3^i—Co1—O3	180.0	C2—C3—C4	120.7 (3)
O3^i—Co1—O1W^i	90.63 (10)	C2—C3—H3	119.7
O3^i—Co1—O1W	89.37 (10)	C4—C3—H3	119.7
O1W^i—Co1—O1W	180.0	C5—C4—C3	118.7 (2)
O3^i—Co1—O2W	86.27 (7)	C5—C4—H4	120.6
O1W^i—Co1—O2W	89.43 (7)	C3—C4—H4	120.6
O3^i—Co1—O2W^i	93.73 (7)	C4—C5—N1	120.8 (2)
O1W^i—Co1—O2W^i	90.57 (7)	C4—C5—H5	119.6
O2W—Co1—O2W^i	180.0	N1—C5—H5	119.6
Co1—O1W—H1W1	84 (3)	N1—C6—H6A	109.5
Co1—O1W—H1W2	126 (3)	C7—C6—H6A	109.5
H1W1—O1W—H1W2	104.5 (15)	N1—C6—H6B	109.5
Co1—O2W—H2W1	112 (2)	C7—C6—H6B	109.5
Co1—O2W—H2W2	111 (2)	H6A—C6—H6B	108.1
H2W1—O2W—H2W2	108.3 (16)	O1—C7—O2	126.1 (2)
C1—O3—Co1	143.85 (17)	O1—C7—C6	117.3 (2)
C5—N1—C1	122.5 (2)	O2—C7—C6	116.6 (2)
C5—N1—C6	121.8 (2)
O1W^i—Co1—O3—C1	−118.1 (3)	N1—C1—C2—C3	−0.1 (4)
O1W—Co1—O3—C1	61.9 (3)	C1—C2—C3—C4	−1.1 (4)
O2W—Co1—O3—C1	−28.7 (3)	C2—C3—C4—C5	0.7 (4)
O2W^i—Co1—O3—C1	151.3 (3)	C3—C4—C5—N1	1.1 (4)
Co1—O3—C1—N1	−178.1 (2)	C1—N1—C5—C4	−2.4 (4)
Co1—O3—C1—C2	2.7 (5)	C6—N1—C5—C4	175.5 (2)
C5—N1—C1—O3	−177.5 (2)	C5—N1—C6—C7	−113.1 (2)
C6—N1—C1—O3	4.5 (3)	C1—N1—C6—C7	64.9 (3)
C5—N1—C1—C2	1.8 (3)	N1—C6—C7—O1	33.8 (3)
C6—N1—C1—C2	−176.2 (2)	N1—C6—C7—O2	−147.4 (2)
O3—C1—C2—C3	179.1 (3)

Symmetry code: (i) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3^i	0.86 (3)	2.35 (4)	2.887 (3)	121 (3)
O1W—H1W2···O2^ii	0.86 (3)	1.88 (3)	2.731 (3)	166 (3)
O2W—H2W1···O1^iii	0.86 (3)	1.85 (3)	2.709 (2)	175 (3)
O2W—H2W2···O2^i	0.85 (3)	2.13 (3)	2.971 (3)	172 (3)

Symmetry codes: (i) −x, −y, −z+1; (ii) x, −y+1/2, z+1/2; (iii) x, y−1, z.