catena-Poly[[[bis-(methanol-κO)bis-(seleno-cyanato-κN)manganese(II)]-μ-1,2-bis-(pyridin-4-yl)eth-ene-κ(2) N:N'] 1,2-bis-(pyridin-4-yl)eth-ene mono-solvate].

In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2} n , the Mn(II) cation is coordin-ated by two terminal N-bonded seleno-cyanate anions, two methanol mol-ecules and two 1,2-bis-(pyridin-4-yl)eth-ene (bpe) ligands within a slightly distorted octahedral geometry. The Mn(II) cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by inter-molecular O-H⋯N hydrogen bonding between the methanol H atoms and additional bpe mol-ecules that are not coordinated to the metal atoms. The Mn(II) cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the seleno-cyanate and methanol ligands occupy general positions.

Related literature

For background to this work see: Boeckmann & Näther (2010 ▶, 2012 ▶); Wöhlert et al. (2012 ▶).

Experimental

Crystal data

[Mn(NCSe)2(C12H10N2)(CH4O)2]·C12H10N2

M = 693.42

Monoclinic,

a = 7.3580 (6) Å

b = 17.2445 (11) Å

c = 12.1219 (9) Å

β = 92.630 (9)°

V = 1536.5 (2) Å3

Z = 2

Mo Kα radiation

μ = 2.83 mm−1

T = 220 K

0.13 × 0.08 × 0.05 mm

Data collection

Stoe IPDS-1 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.754, T max = 0.862

14170 measured reflections

2633 independent reflections

2072 reflections with I > 2σ(I)

R int = 0.091

Refinement

R[F 2 > 2σ(F 2)] = 0.041

wR(F 2) = 0.112

S = 0.99

2633 reflections

179 parameters

H-atom parameters constrained

Δρmax = 0.38 e Å−3

Δρmin = −0.78 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: XCIF in SHELXTL and publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813012609/zl2549sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813012609/zl2549Isup2.hkl

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

[Mn(NCSe)2(C12H10N2)(CH4O)2]·C12H10N2	F(000) = 694
Mr = 693.42	Dx = 1.499 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 14170 reflections
a = 7.3580 (6) Å	θ = 2.8–25.0°
b = 17.2445 (11) Å	µ = 2.83 mm−1
c = 12.1219 (9) Å	T = 220 K
β = 92.630 (9)°	Block, yellow
V = 1536.5 (2) Å3	0.13 × 0.08 × 0.05 mm
Z = 2

Stoe IPDS-1 diffractometer	2633 independent reflections
Radiation source: fine-focus sealed tube	2072 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.091
phi scan	θmax = 25.0°, θmin = 2.8°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −8→8
Tmin = 0.754, Tmax = 0.862	k = −20→20
14170 measured reflections	l = −13→14

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.112	H-atom parameters constrained
S = 0.99	w = 1/[σ2(Fo2) + (0.077P)2] where P = (Fo2 + 2Fc2)/3
2633 reflections	(Δ/σ)max < 0.001
179 parameters	Δρmax = 0.38 e Å−3
0 restraints	Δρmin = −0.78 e Å−3

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.

	x	y	z	Uiso*/Ueq
Mn1	1.0000	0.5000	0.5000	0.02859 (18)
N1	0.8412 (3)	0.59745 (16)	0.5588 (2)	0.0411 (6)
C1	0.7531 (4)	0.65174 (18)	0.5703 (3)	0.0383 (7)
Se1	0.61619 (5)	0.73559 (2)	0.58880 (5)	0.0748 (2)
N10	0.8026 (3)	0.49379 (14)	0.3495 (2)	0.0317 (5)
C10	0.7810 (4)	0.55472 (17)	0.2815 (3)	0.0337 (7)
H10	0.8352	0.6020	0.3032	0.040*
C11	0.6839 (4)	0.55203 (17)	0.1814 (3)	0.0329 (6)
H11	0.6737	0.5964	0.1366	0.039*
C12	0.6011 (3)	0.48261 (16)	0.1474 (2)	0.0281 (6)
C13	0.6159 (4)	0.42049 (17)	0.2201 (3)	0.0342 (7)
H13	0.5574	0.3733	0.2025	0.041*
C14	0.7172 (4)	0.42818 (17)	0.3185 (3)	0.0358 (7)
H14	0.7264	0.3852	0.3661	0.043*
C15	0.5041 (4)	0.47366 (18)	0.0402 (3)	0.0312 (6)
H15	0.4423	0.4267	0.0268	0.037*
N30	0.9261 (4)	0.26379 (17)	0.5841 (4)	0.0604 (9)
C30	1.0231 (6)	0.2228 (2)	0.6583 (4)	0.0605 (10)
H30	1.0691	0.2483	0.7222	0.073*
C31	1.0604 (5)	0.1445 (2)	0.6469 (4)	0.0528 (9)
H31	1.1297	0.1182	0.7021	0.063*
C32	0.9951 (4)	0.10541 (19)	0.5537 (3)	0.0413 (8)
C33	0.8968 (5)	0.1487 (2)	0.4737 (4)	0.0576 (10)
H33	0.8518	0.1252	0.4081	0.069*
C34	0.8666 (5)	0.2261 (2)	0.4925 (5)	0.0663 (12)
H34	0.8004	0.2544	0.4379	0.080*
C35	1.0281 (4)	0.02177 (19)	0.5422 (3)	0.0403 (7)
H35	1.0950	−0.0029	0.6001	0.048*
O1	0.8375 (3)	0.41425 (12)	0.58486 (19)	0.0386 (5)
H1O1	0.8741	0.3687	0.5840	0.058*
C2	0.6647 (5)	0.4215 (2)	0.6300 (4)	0.0636 (11)
H2A	0.6565	0.4712	0.6671	0.095*
H2B	0.6480	0.3800	0.6827	0.095*
H2C	0.5709	0.4183	0.5713	0.095*

	U11	U22	U33	U12	U13	U23
Mn1	0.0300 (3)	0.0289 (3)	0.0260 (3)	0.0065 (2)	−0.0084 (2)	−0.0038 (2)
N1	0.0433 (14)	0.0367 (14)	0.0427 (17)	0.0107 (12)	−0.0045 (12)	−0.0074 (12)
C1	0.0337 (14)	0.0325 (16)	0.048 (2)	−0.0011 (13)	−0.0026 (13)	−0.0061 (13)
Se1	0.0493 (3)	0.0317 (3)	0.1452 (5)	0.01097 (15)	0.0249 (3)	−0.0019 (2)
N10	0.0335 (12)	0.0324 (13)	0.0282 (13)	0.0039 (10)	−0.0084 (10)	−0.0004 (10)
C10	0.0348 (14)	0.0307 (15)	0.0344 (17)	0.0000 (11)	−0.0100 (12)	−0.0011 (12)
C11	0.0376 (14)	0.0320 (15)	0.0282 (17)	0.0010 (11)	−0.0072 (12)	0.0040 (11)
C12	0.0232 (12)	0.0339 (15)	0.0268 (15)	0.0029 (10)	−0.0045 (10)	0.0019 (11)
C13	0.0350 (14)	0.0332 (16)	0.0337 (17)	−0.0035 (11)	−0.0062 (12)	−0.0011 (12)
C14	0.0410 (16)	0.0329 (16)	0.0324 (17)	0.0011 (12)	−0.0091 (13)	0.0031 (12)
C15	0.0263 (13)	0.0369 (15)	0.0297 (16)	0.0013 (11)	−0.0065 (11)	−0.0009 (12)
N30	0.0468 (17)	0.0362 (17)	0.099 (3)	0.0034 (13)	0.0122 (17)	0.0041 (17)
C30	0.059 (2)	0.046 (2)	0.078 (3)	0.0011 (17)	0.010 (2)	−0.001 (2)
C31	0.0517 (19)	0.045 (2)	0.062 (3)	0.0026 (15)	0.0041 (17)	0.0050 (17)
C32	0.0278 (14)	0.0377 (17)	0.059 (2)	0.0014 (12)	0.0099 (13)	0.0125 (15)
C33	0.0503 (19)	0.0381 (19)	0.083 (3)	0.0021 (15)	−0.0075 (19)	0.0109 (19)
C34	0.050 (2)	0.042 (2)	0.106 (4)	0.0091 (16)	−0.007 (2)	0.020 (2)
C35	0.0299 (14)	0.0361 (17)	0.055 (2)	0.0042 (12)	0.0062 (13)	0.0136 (14)
O1	0.0332 (10)	0.0350 (12)	0.0476 (14)	0.0057 (8)	0.0001 (9)	0.0008 (9)
C2	0.052 (2)	0.055 (2)	0.085 (3)	0.0040 (17)	0.023 (2)	−0.007 (2)

Mn1—N1	2.185 (3)	C15—H15	0.9400
Mn1—N1i	2.185 (3)	N30—C30	1.327 (6)
Mn1—O1	2.188 (2)	N30—C34	1.343 (6)
Mn1—O1i	2.188 (2)	C30—C31	1.386 (6)
Mn1—N10i	2.281 (2)	C30—H30	0.9400
Mn1—N10	2.281 (2)	C31—C32	1.383 (6)
N1—C1	1.151 (4)	C31—H31	0.9400
C1—Se1	1.782 (3)	C32—C33	1.399 (5)
N10—C14	1.340 (4)	C32—C35	1.470 (5)
N10—C10	1.341 (4)	C33—C34	1.374 (6)
C10—C11	1.381 (4)	C33—H33	0.9400
C10—H10	0.9400	C34—H34	0.9400
C11—C12	1.397 (4)	C35—C35iii	1.321 (7)
C11—H11	0.9400	C35—H35	0.9400
C12—C13	1.388 (4)	O1—C2	1.413 (4)
C12—C15	1.462 (4)	O1—H1O1	0.8300
C13—C14	1.384 (4)	C2—H2A	0.9700
C13—H13	0.9400	C2—H2B	0.9700
C14—H14	0.9400	C2—H2C	0.9700
C15—C15ii	1.331 (6)
N1—Mn1—N1i	180.00 (14)	N10—C14—H14	118.3
N1—Mn1—O1	93.12 (10)	C13—C14—H14	118.3
N1i—Mn1—O1	86.88 (10)	C15ii—C15—C12	125.6 (4)
N1—Mn1—O1i	86.88 (10)	C15ii—C15—H15	117.2
N1i—Mn1—O1i	93.12 (10)	C12—C15—H15	117.2
O1—Mn1—O1i	180.00 (8)	C30—N30—C34	116.6 (3)
N1—Mn1—N10i	91.91 (9)	N30—C30—C31	123.6 (4)
N1i—Mn1—N10i	88.09 (9)	N30—C30—H30	118.2
O1—Mn1—N10i	89.85 (9)	C31—C30—H30	118.2
O1i—Mn1—N10i	90.15 (9)	C32—C31—C30	119.6 (4)
N1—Mn1—N10	88.09 (9)	C32—C31—H31	120.2
N1i—Mn1—N10	91.91 (9)	C30—C31—H31	120.2
O1—Mn1—N10	90.15 (9)	C31—C32—C33	117.0 (3)
O1i—Mn1—N10	89.85 (8)	C31—C32—C35	120.2 (3)
N10i—Mn1—N10	180.000 (1)	C33—C32—C35	122.8 (4)
C1—N1—Mn1	167.9 (3)	C34—C33—C32	119.1 (4)
N1—C1—Se1	179.6 (3)	C34—C33—H33	120.4
C14—N10—C10	116.6 (2)	C32—C33—H33	120.4
C14—N10—Mn1	122.50 (19)	N30—C34—C33	123.9 (4)
C10—N10—Mn1	120.54 (19)	N30—C34—H34	118.0
N10—C10—C11	123.8 (3)	C33—C34—H34	118.0
N10—C10—H10	118.1	C35iii—C35—C32	125.7 (4)
C11—C10—H10	118.1	C35iii—C35—H35	117.2
C10—C11—C12	119.3 (3)	C32—C35—H35	117.2
C10—C11—H11	120.3	C2—O1—Mn1	130.0 (2)
C12—C11—H11	120.3	C2—O1—H1O1	112.7
C13—C12—C11	117.0 (3)	Mn1—O1—H1O1	116.7
C13—C12—C15	120.3 (3)	O1—C2—H2A	109.5
C11—C12—C15	122.8 (3)	O1—C2—H2B	109.5
C14—C13—C12	119.8 (3)	H2A—C2—H2B	109.5
C14—C13—H13	120.1	O1—C2—H2C	109.5
C12—C13—H13	120.1	H2A—C2—H2C	109.5
N10—C14—C13	123.4 (3)	H2B—C2—H2C	109.5

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O1···N30	0.83	1.85	2.675 (4)	173

Table 1

Selected bond lengths (Å)

Mn1—N1	2.185 (3)
Mn1—O1	2.188 (2)
Mn1—N10	2.281 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1O1⋯N30	0.83	1.85	2.675 (4)	173