Bis(3-acetyl-pyridine-κN)diaqua-bis-(seleno-cyanato-κN)cobalt(II).

In the crystal structure of the title compound, [Co(NCSe)(2)(C(7)H(7)NO)(2)(H(2)O)(2)], the Co(2+) cation is coordinated by two seleno-cyanate anions, two 3-acetyl-pyridine ligands and two water mol-ecules within a slightly distorted CoN(4)O(2) octa-hedron. The asymmetric unit consists of one Co(2+) cation, which is located on a center of inversion, as well as one seleno-cyanate anion, one 3-acetyl-pyridine ligand and one water mol-ecule in general positions. Whereas one of the water H atoms makes a classical O-H⋯O hydrogen bond, the other shows a O-H⋯Se inter-action.

Related literature

For general background to this work, see: Näther & Greve (2003 ▶). For the synthesis, structures and properties of the corresponding compounds with n class="Chemical">pyridine, see: Boeckmann & Näther (2010 ▶, 2011 ▶, 2012 ▶).

Experimental

Crystal data

[Co(NCSe)2(n class="CellLine">C7H7NO)2(H2O)2]

M = 547.19

Monoclinic,

a = 19.1098 (6) Å

b = 9.0064 (4) Å

c = 14.9734 (5) Å

β = 128.203 (2)°

V = 2025.13 (13) Å3

Z = 4

Mo Kα radiation

μ = 4.47 mm−1

T = 293 K

0.35 × 0.27 × 0.19 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.240, T max = 0.423

16689 measured reflections

2409 independent reflections

2260 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.066

S = 1.12

2409 reflections

125 parameters

H-atom parameters constrained

Δρmax = 0.50 e Å−3

Δρmin = −0.45 e Å−3

Data collection: X-AREA (Stoe & Cie, 2008 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 2011 ▶).; software used to prepare material for publication: publCIF (Westrip, 2010) ▶.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812018387/bt5898sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812018387/bt5898Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(NCSe)2(C7H7NO)2(H2O)2]	F(000) = 1076
Mr = 547.19	Dx = 1.795 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 16689 reflections
a = 19.1098 (6) Å	θ = 2.6–27.9°
b = 9.0064 (4) Å	µ = 4.47 mm−1
c = 14.9734 (5) Å	T = 293 K
β = 128.203 (2)°	Block, pink
V = 2025.13 (13) Å3	0.35 × 0.27 × 0.19 mm
Z = 4

Stoe IPDS-2 diffractometer	2409 independent reflections
Radiation source: fine-focus sealed tube	2260 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
ω scans	θmax = 27.9°, θmin = 2.6°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −25→24
Tmin = 0.240, Tmax = 0.423	k = −11→11
16689 measured reflections	l = −19→19

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066	H-atom parameters constrained
S = 1.12	w = 1/[σ2(Fo2) + (0.0275P)2 + 2.5784P] where P = (Fo2 + 2Fc2)/3
2409 reflections	(Δ/σ)max < 0.001
125 parameters	Δρmax = 0.50 e Å−3
0 restraints	Δρmin = −0.45 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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.

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.0000	0.03364 (10)
Se1	0.725951 (16)	0.09800 (3)	0.20771 (2)	0.05020 (9)
C1	0.65776 (13)	0.2600 (2)	0.13699 (18)	0.0372 (4)
N1	0.61139 (12)	0.3598 (2)	0.09124 (17)	0.0431 (4)
O1	0.55451 (11)	0.64233 (17)	0.14168 (13)	0.0450 (4)
H1O	0.5265	0.7200	0.1249	0.068*
H2O	0.6080	0.6587	0.1792	0.068*
N11	0.43968 (12)	0.36819 (19)	0.05628 (16)	0.0393 (4)
C11	0.44407 (14)	0.2201 (2)	0.06235 (18)	0.0373 (4)
H11	0.4741	0.1709	0.0406	0.045*
C12	0.40582 (14)	0.1366 (2)	0.09965 (17)	0.0370 (4)
C13	0.36145 (18)	0.2091 (3)	0.1322 (2)	0.0499 (6)
H13	0.3339	0.1558	0.1560	0.060*
C14	0.3585 (2)	0.3627 (3)	0.1289 (3)	0.0574 (7)
H14	0.3303	0.4146	0.1524	0.069*
C15	0.39775 (18)	0.4364 (3)	0.0905 (2)	0.0497 (6)
H15	0.3952	0.5395	0.0880	0.060*
C16	0.41692 (16)	−0.0284 (2)	0.10701 (19)	0.0423 (5)
C17	0.3525 (2)	−0.1217 (3)	0.1065 (3)	0.0614 (7)
H17A	0.2945	−0.1129	0.0342	0.092*
H17B	0.3500	−0.0890	0.1655	0.092*
H17C	0.3713	−0.2236	0.1194	0.092*
O11	0.47857 (13)	−0.08133 (19)	0.11398 (17)	0.0558 (5)

	U11	U22	U33	U12	U13	U23
Co1	0.03083 (19)	0.02384 (18)	0.0412 (2)	0.00276 (13)	0.01973 (16)	0.00073 (14)
Se1	0.04556 (14)	0.04665 (15)	0.06007 (16)	0.01964 (10)	0.03351 (12)	0.01574 (11)
C1	0.0309 (9)	0.0380 (10)	0.0403 (11)	0.0027 (8)	0.0208 (9)	−0.0010 (8)
N1	0.0335 (9)	0.0369 (9)	0.0504 (10)	0.0059 (7)	0.0217 (8)	0.0035 (8)
O1	0.0406 (8)	0.0337 (8)	0.0491 (9)	0.0013 (6)	0.0218 (7)	−0.0061 (6)
N11	0.0400 (9)	0.0303 (9)	0.0499 (10)	0.0021 (7)	0.0289 (8)	0.0011 (7)
C11	0.0387 (10)	0.0302 (10)	0.0435 (11)	0.0021 (8)	0.0258 (9)	−0.0007 (8)
C12	0.0389 (10)	0.0306 (10)	0.0382 (10)	0.0001 (8)	0.0222 (9)	0.0004 (8)
C13	0.0598 (14)	0.0450 (13)	0.0603 (14)	−0.0013 (11)	0.0449 (13)	−0.0002 (11)
C14	0.0723 (18)	0.0462 (14)	0.0800 (18)	0.0040 (13)	0.0603 (16)	−0.0056 (13)
C15	0.0586 (15)	0.0316 (11)	0.0690 (16)	0.0030 (10)	0.0445 (14)	−0.0046 (10)
C16	0.0500 (12)	0.0330 (10)	0.0390 (10)	0.0001 (9)	0.0250 (10)	0.0013 (8)
C17	0.0768 (19)	0.0403 (13)	0.0705 (18)	−0.0095 (13)	0.0473 (16)	0.0032 (12)
O11	0.0598 (11)	0.0342 (8)	0.0701 (12)	0.0088 (8)	0.0386 (10)	0.0034 (8)

Co1—N1i	2.0962 (18)	C11—H11	0.9300
Co1—N1	2.0962 (18)	C12—C13	1.376 (3)
Co1—O1i	2.1202 (15)	C12—C16	1.495 (3)
Co1—O1	2.1202 (15)	C13—C14	1.384 (4)
Co1—N11	2.1562 (19)	C13—H13	0.9300
Co1—N11i	2.1562 (19)	C14—C15	1.367 (4)
Se1—C1	1.800 (2)	C14—H14	0.9300
C1—N1	1.146 (3)	C15—H15	0.9300
O1—H1O	0.8201	C16—O11	1.214 (3)
O1—H2O	0.8200	C16—C17	1.487 (4)
N11—C11	1.336 (3)	C17—H17A	0.9600
N11—C15	1.338 (3)	C17—H17B	0.9600
C11—C12	1.384 (3)	C17—H17C	0.9600
N1i—Co1—N1	180.00 (8)	N11—C11—H11	118.6
N1i—Co1—O1i	92.26 (7)	C12—C11—H11	118.6
N1—Co1—O1i	87.74 (7)	C13—C12—C11	118.7 (2)
N1i—Co1—O1	87.74 (7)	C13—C12—C16	122.4 (2)
N1—Co1—O1	92.26 (7)	C11—C12—C16	118.9 (2)
O1i—Co1—O1	180.00 (9)	C12—C13—C14	118.9 (2)
N1i—Co1—N11	90.77 (7)	C12—C13—H13	120.6
N1—Co1—N11	89.23 (7)	C14—C13—H13	120.6
O1i—Co1—N11	90.43 (7)	C15—C14—C13	118.6 (2)
O1—Co1—N11	89.57 (7)	C15—C14—H14	120.7
N1i—Co1—N11i	89.23 (7)	C13—C14—H14	120.7
N1—Co1—N11i	90.77 (7)	N11—C15—C14	123.6 (2)
O1i—Co1—N11i	89.57 (7)	N11—C15—H15	118.2
O1—Co1—N11i	90.43 (7)	C14—C15—H15	118.2
N11—Co1—N11i	180.00 (9)	O11—C16—C17	122.3 (2)
N1—C1—Se1	177.1 (2)	O11—C16—C12	118.8 (2)
C1—N1—Co1	163.86 (18)	C17—C16—C12	118.8 (2)
Co1—O1—H1O	112.7	C16—C17—H17A	109.5
Co1—O1—H2O	115.2	C16—C17—H17B	109.5
H1O—O1—H2O	110.9	H17A—C17—H17B	109.5
C11—N11—C15	117.4 (2)	C16—C17—H17C	109.5
C11—N11—Co1	123.37 (15)	H17A—C17—H17C	109.5
C15—N11—Co1	119.25 (15)	H17B—C17—H17C	109.5
N11—C11—C12	122.9 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O11ii	0.82	1.97	2.780 (2)	169
O1—H2O···Se1iii	0.82	2.57	3.338 (2)	157

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1O⋯O11i	0.82	1.97	2.780 (2)	169
O1—H2O⋯Se1ii	0.82	2.57	3.338 (2)	157

Symmetry codes: (i) ; (ii) .