catena-Poly[[[bis-(thio-cyanato-κN)zinc(II)]-μ-1,2-bis-{[2-(2-pyrid-yl)-1H-imidazol-1-yl]meth-yl}benzene] 0.28-hydrate].

The title one-dimensional coordination polymer, {[Zn(NCS)(2)(C(24)H(20)N(6))(2)]·0.28H(2)O}(n), was obtained by the reaction of Zn(OAc)(2)·2H(2)O, KSCN and 1,2-bis-{[2-(2-pyrid-yl)-1H-imid-azol-1-yl]meth-yl}benzene (hereafter L). The Zn(II) ion shows a distorted octa-hedral coordination geometry and is coordin-ated by two N atoms from two SCN(-) anions and four N atoms from two organic ligands. The L ligands act as bridging bis-chelating ligands with cis coordination modes at the Zn(II) ion. One-dimensional coordination polymers are arranged into layers by π-π stacking inter-actions between the imidazole rings of adjacent chains, with an inter-planar distance of 3.46 (1) Å and centroid-centroid distances of 3.8775 (16) Å. One of the thio-cyanate ligands is disordered over two positions with an occupancy factor of 0.564 (3) for the major component. The partially occupied water mol-ecule forms an O-H⋯S hydrogen bond with the disordered thio-cyanate group.

Related literature

For backgroud to the topologies, supra­molecular structures and applications of metal-organic frameworks (MOFs), see: Dybtsev et al. (2004 ▶); Evans & Lin (2002 ▶); Moulton & Zaworotko (2001 ▶). For coordination modes of organic ligands, see: Janiak (2003 ▶). For similar structures, see: Dai et al. (2002 ▶); Luan et al. (2006 ▶). For the synthesis of 1,2-bis­{[2-(2-pyrid­yl)-1H-imidazol-1-yl]meth­yl}benzene, see: Li et al. (2008 ▶).

Experimental

Crystal data

[Zn(NCS)2(C24H20N6)2]·0.28H2O

M = 579.03

Monoclinic,

a = 7.8780 (4) Å

b = 13.1770 (7) Å

c = 25.9620 (14) Å

β = 98.462 (1)°

V = 2665.7 (2) Å3

Z = 4

Mo Kα radiation

μ = 1.11 mm−1

T = 293 K

0.26 × 0.22 × 0.21 mm

Data collection

Bruker APEX CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.750, T max = 0.792

13328 measured reflections

4707 independent reflections

3127 reflections with I > 2σ(I)

R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.102

S = 1.04

4707 reflections

362 parameters

30 restraints

H-atom parameters constrained

Δρmax = 0.38 e Å−3

Δρmin = −0.33 e Å−3

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg & Putz, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810027571/gk2287sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810027571/gk2287Isup2.hkl

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

[Zn(NCS)2(C24H20N6)2]·0.28H2O	F(000) = 1187
Mr = 579.03	Dx = 1.443 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 2199 reflections
a = 7.8780 (4) Å	θ = 1.6–26.4°
b = 13.1770 (7) Å	µ = 1.11 mm−1
c = 25.9620 (14) Å	T = 293 K
β = 98.462 (1)°	Block, colorless
V = 2665.7 (2) Å3	0.26 × 0.22 × 0.21 mm
Z = 4

Bruker APEX CCD area-detector diffractometer	4707 independent reflections
Radiation source: fine-focus sealed tube	3127 reflections with I > 2σ(I)
graphite	Rint = 0.036
ω scans	θmax = 25.0°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.750, Tmax = 0.792	k = −13→15
13328 measured reflections	l = −28→30

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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0472P)2 + 0.0052P] where P = (Fo2 + 2Fc2)/3
4707 reflections	(Δ/σ)max = 0.001
362 parameters	Δρmax = 0.38 e Å−3
30 restraints	Δρmin = −0.33 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	Occ. (<1)
C1	0.1405 (4)	0.0988 (2)	0.23131 (12)	0.0627 (9)
H1	0.0560	0.0583	0.2128	0.075*
C2	0.1380 (4)	0.1355 (2)	0.27956 (12)	0.0628 (9)
H2	0.0527	0.1253	0.3003	0.075*
C3	0.3735 (4)	0.1861 (2)	0.25115 (10)	0.0498 (7)
C4	0.5346 (4)	0.2347 (2)	0.24331 (11)	0.0488 (7)
C5	0.6518 (4)	0.2810 (2)	0.28088 (12)	0.0652 (9)
H5	0.6360	0.2801	0.3157	0.078*
C6	0.7924 (5)	0.3283 (3)	0.26590 (14)	0.0787 (10)
H6	0.8719	0.3607	0.2905	0.094*
C7	0.8146 (4)	0.3274 (3)	0.21460 (15)	0.0797 (11)
H7	0.9059	0.3615	0.2034	0.096*
C8	0.6981 (4)	0.2748 (3)	0.18015 (13)	0.0715 (10)
H8	0.7162	0.2710	0.1456	0.086*
C9	0.3326 (4)	0.2402 (2)	0.34290 (10)	0.0562 (8)
H9A	0.2287	0.2595	0.3564	0.067*
H9B	0.3960	0.3018	0.3382	0.067*
C10	0.4402 (4)	0.1734 (2)	0.38252 (10)	0.0493 (7)
C11	0.4785 (4)	0.0736 (2)	0.37134 (12)	0.0633 (9)
H11	0.4402	0.0475	0.3384	0.076*
C12	0.4998 (3)	0.2120 (2)	0.43188 (10)	0.0464 (7)
C13	0.5948 (4)	0.1497 (2)	0.46849 (11)	0.0574 (8)
H13	0.6355	0.1751	0.5014	0.069*
C14	0.6294 (4)	0.0511 (3)	0.45663 (13)	0.0699 (9)
H14	0.6921	0.0100	0.4816	0.084*
C15	0.5719 (4)	0.0128 (3)	0.40811 (14)	0.0747 (10)
H15	0.5961	−0.0539	0.4001	0.090*
C16	0.4598 (4)	0.3198 (2)	0.44434 (10)	0.0514 (7)
H16A	0.5126	0.3644	0.4215	0.062*
H16B	0.3366	0.3297	0.4368	0.062*
C17	0.6633 (4)	0.4061 (2)	0.51368 (11)	0.0594 (8)
H17	0.7419	0.4278	0.4926	0.071*
C18	0.6701 (4)	0.4240 (2)	0.56517 (12)	0.0610 (8)
H18	0.7552	0.4611	0.5857	0.073*
C19	0.4434 (4)	0.3341 (2)	0.54193 (10)	0.0460 (7)
C20	0.2902 (4)	0.2752 (2)	0.54843 (10)	0.0480 (7)
C21	0.1991 (4)	0.2117 (2)	0.51218 (11)	0.0554 (8)
H21	0.2308	0.2040	0.4793	0.066*
C22	0.0594 (4)	0.1596 (3)	0.52576 (13)	0.0691 (9)
H22	−0.0047	0.1173	0.5017	0.083*
C23	0.0159 (4)	0.1703 (3)	0.57424 (14)	0.0728 (10)
H23	−0.0774	0.1357	0.5839	0.087*
C24	0.1140 (4)	0.2337 (3)	0.60837 (13)	0.0715 (10)
H24	0.0857	0.2404	0.6417	0.086*
N1	0.5617 (3)	0.22928 (18)	0.19344 (9)	0.0557 (6)
N2	0.2857 (3)	0.19105 (18)	0.29238 (8)	0.0531 (6)
N3	0.2880 (3)	0.13082 (18)	0.21386 (9)	0.0556 (6)
N4	0.5181 (3)	0.34985 (17)	0.49856 (8)	0.0490 (6)
N5	0.5331 (3)	0.37948 (18)	0.58233 (9)	0.0525 (6)
N6	0.2472 (3)	0.28627 (19)	0.59660 (9)	0.0566 (7)
N7	0.6024 (4)	0.0045 (2)	0.18550 (12)	0.0833 (9)
C25	0.6692 (4)	−0.0180 (2)	0.22631 (14)	0.0603 (8)
S2	0.75961 (13)	−0.04934 (9)	0.28408 (4)	0.0927 (3)
N8	0.2453 (4)	−0.0111 (2)	0.11975 (10)	0.0852 (10)
C26	0.1381 (15)	−0.0639 (10)	0.1031 (6)	0.052 (3)	0.56 (3)
S1	0.0107 (12)	−0.1515 (10)	0.0796 (4)	0.1109 (18)	0.56 (3)
C26'	0.1698 (19)	−0.0857 (8)	0.1087 (8)	0.042 (3)	0.44 (3)
S1'	0.0605 (18)	−0.1874 (10)	0.0912 (4)	0.091 (3)	0.44 (3)
Zn1	0.41177 (5)	0.10351 (3)	0.149130 (12)	0.05821 (16)
O1W	−0.0298 (16)	0.1050 (10)	0.3898 (4)	0.154 (5)	0.28
H1W	−0.1226	0.0745	0.3782	0.231*	0.28
H2W	−0.0408	0.1642	0.3768	0.231*	0.28

	U11	U22	U33	U12	U13	U23
C1	0.070 (2)	0.072 (2)	0.0484 (19)	−0.0175 (18)	0.0148 (17)	−0.0006 (16)
C2	0.063 (2)	0.080 (2)	0.050 (2)	−0.0060 (18)	0.0228 (17)	0.0030 (16)
C3	0.0625 (19)	0.0526 (18)	0.0363 (16)	−0.0014 (15)	0.0143 (15)	−0.0020 (13)
C4	0.0609 (19)	0.0455 (17)	0.0416 (17)	0.0010 (15)	0.0127 (15)	−0.0043 (13)
C5	0.072 (2)	0.069 (2)	0.055 (2)	−0.0104 (19)	0.0133 (18)	−0.0107 (17)
C6	0.076 (2)	0.085 (3)	0.075 (3)	−0.014 (2)	0.010 (2)	−0.024 (2)
C7	0.072 (2)	0.087 (3)	0.087 (3)	−0.027 (2)	0.034 (2)	−0.018 (2)
C8	0.081 (2)	0.077 (2)	0.064 (2)	−0.015 (2)	0.037 (2)	−0.0131 (18)
C9	0.077 (2)	0.0581 (19)	0.0361 (16)	0.0103 (17)	0.0170 (15)	−0.0024 (14)
C10	0.0592 (18)	0.0525 (19)	0.0394 (17)	0.0047 (15)	0.0185 (14)	0.0039 (13)
C11	0.083 (2)	0.056 (2)	0.0514 (19)	0.0117 (18)	0.0113 (17)	−0.0073 (15)
C12	0.0553 (17)	0.0495 (18)	0.0379 (16)	0.0036 (14)	0.0185 (14)	0.0064 (13)
C13	0.069 (2)	0.058 (2)	0.0458 (18)	0.0074 (17)	0.0093 (16)	0.0041 (15)
C14	0.078 (2)	0.062 (2)	0.068 (2)	0.0175 (19)	0.0052 (19)	0.0107 (18)
C15	0.094 (3)	0.054 (2)	0.077 (2)	0.023 (2)	0.013 (2)	−0.0041 (19)
C16	0.073 (2)	0.0531 (18)	0.0303 (15)	−0.0011 (16)	0.0139 (14)	0.0033 (13)
C17	0.075 (2)	0.061 (2)	0.0472 (19)	−0.0101 (17)	0.0248 (17)	−0.0008 (15)
C18	0.078 (2)	0.059 (2)	0.0481 (19)	−0.0122 (17)	0.0143 (17)	−0.0020 (15)
C19	0.0625 (19)	0.0425 (17)	0.0356 (16)	0.0050 (15)	0.0156 (15)	0.0051 (13)
C20	0.0558 (18)	0.0485 (17)	0.0406 (17)	0.0087 (15)	0.0102 (14)	0.0085 (13)
C21	0.0595 (19)	0.063 (2)	0.0448 (18)	0.0008 (17)	0.0104 (15)	0.0038 (15)
C22	0.059 (2)	0.078 (2)	0.069 (2)	−0.0022 (19)	0.0041 (18)	−0.0009 (19)
C23	0.063 (2)	0.089 (3)	0.071 (2)	−0.008 (2)	0.0235 (19)	0.009 (2)
C24	0.074 (2)	0.088 (3)	0.057 (2)	−0.002 (2)	0.0279 (19)	0.0067 (19)
N1	0.0656 (16)	0.0576 (16)	0.0482 (15)	−0.0092 (13)	0.0228 (13)	−0.0068 (12)
N2	0.0680 (17)	0.0611 (16)	0.0325 (13)	0.0014 (14)	0.0155 (12)	−0.0008 (11)
N3	0.0691 (16)	0.0614 (16)	0.0382 (14)	−0.0151 (14)	0.0142 (13)	−0.0044 (12)
N4	0.0662 (16)	0.0491 (14)	0.0336 (13)	−0.0013 (13)	0.0140 (12)	0.0002 (11)
N5	0.0698 (16)	0.0537 (15)	0.0357 (14)	−0.0045 (13)	0.0136 (13)	0.0005 (11)
N6	0.0664 (17)	0.0643 (17)	0.0419 (14)	0.0053 (14)	0.0180 (13)	0.0081 (12)
N7	0.124 (3)	0.0640 (19)	0.0637 (19)	0.0083 (18)	0.0209 (18)	0.0063 (16)
C25	0.067 (2)	0.0435 (18)	0.075 (2)	0.0036 (16)	0.0286 (19)	−0.0005 (17)
S2	0.0803 (7)	0.1023 (8)	0.0907 (8)	0.0078 (6)	−0.0037 (6)	0.0145 (6)
N8	0.125 (3)	0.077 (2)	0.0556 (19)	−0.029 (2)	0.0210 (18)	−0.0141 (15)
C26	0.049 (5)	0.060 (5)	0.046 (5)	0.014 (4)	0.006 (4)	0.001 (4)
S1	0.065 (2)	0.129 (4)	0.137 (3)	−0.031 (3)	0.007 (2)	−0.033 (3)
C26'	0.038 (5)	0.053 (5)	0.034 (5)	0.020 (5)	0.006 (4)	0.001 (4)
S1'	0.072 (3)	0.113 (4)	0.089 (3)	−0.031 (3)	0.019 (2)	−0.043 (2)
Zn1	0.0859 (3)	0.0552 (2)	0.0370 (2)	−0.00799 (19)	0.02056 (19)	−0.00498 (16)
O1W	0.159 (11)	0.198 (14)	0.117 (10)	−0.065 (9)	0.058 (8)	−0.028 (8)

C1—C2	1.346 (4)	C16—H16A	0.9700
C1—N3	1.374 (4)	C16—H16B	0.9700
C1—H1	0.9300	C17—C18	1.351 (4)
C2—N2	1.373 (4)	C17—N4	1.371 (4)
C2—H2	0.9300	C17—H17	0.9300
C3—N3	1.315 (3)	C18—N5	1.360 (4)
C3—N2	1.359 (3)	C18—H18	0.9300
C3—C4	1.463 (4)	C19—N5	1.319 (3)
C4—N1	1.345 (3)	C19—N4	1.361 (3)
C4—C5	1.382 (4)	C19—C20	1.465 (4)
C5—C6	1.376 (4)	C20—N6	1.351 (3)
C5—H5	0.9300	C20—C21	1.379 (4)
C6—C7	1.369 (4)	C21—C22	1.386 (4)
C6—H6	0.9300	C21—H21	0.9300
C7—C8	1.372 (4)	C22—C23	1.360 (4)
C7—H7	0.9300	C22—H22	0.9300
C8—N1	1.321 (4)	C23—C24	1.371 (4)
C8—H8	0.9300	C23—H23	0.9300
C9—N2	1.461 (3)	C24—N6	1.330 (4)
C9—C10	1.515 (4)	C24—H24	0.9300
C9—H9A	0.9700	N1—Zn1	2.250 (2)
C9—H9B	0.9700	N3—Zn1	2.095 (2)
C10—C11	1.390 (4)	N5—Zn1i	2.112 (2)
C10—C12	1.394 (4)	N6—Zn1i	2.265 (2)
C11—C15	1.374 (4)	N7—C25	1.151 (4)
C11—H11	0.9300	N7—Zn1	2.105 (3)
C12—C13	1.389 (4)	C25—S2	1.616 (4)
C12—C16	1.501 (4)	N8—C26	1.130 (4)
C13—C14	1.371 (4)	N8—Zn1	2.071 (3)
C13—H13	0.9300	C26—S1	1.591 (4)
C14—C15	1.371 (4)	C26'—S1'	1.621 (4)
C14—H14	0.9300	O1W—H1W	0.8500
C15—H15	0.9300	O1W—H2W	0.8500
C16—N4	1.469 (3)
C2—C1—N3	109.0 (3)	C17—C18—H18	125.3
C2—C1—H1	125.5	N5—C18—H18	125.3
N3—C1—H1	125.5	N5—C19—N4	110.0 (2)
C1—C2—N2	106.8 (3)	N5—C19—C20	120.2 (2)
C1—C2—H2	126.6	N4—C19—C20	129.8 (3)
N2—C2—H2	126.6	N6—C20—C21	121.4 (3)
N3—C3—N2	110.0 (3)	N6—C20—C19	111.8 (2)
N3—C3—C4	120.1 (2)	C21—C20—C19	126.7 (3)
N2—C3—C4	129.9 (3)	C20—C21—C22	118.7 (3)
N1—C4—C5	121.3 (3)	C20—C21—H21	120.7
N1—C4—C3	112.0 (2)	C22—C21—H21	120.7
C5—C4—C3	126.8 (3)	C23—C22—C21	120.1 (3)
C6—C5—C4	118.8 (3)	C23—C22—H22	119.9
C6—C5—H5	120.6	C21—C22—H22	119.9
C4—C5—H5	120.6	C22—C23—C24	117.8 (3)
C7—C6—C5	119.7 (3)	C22—C23—H23	121.1
C7—C6—H6	120.2	C24—C23—H23	121.1
C5—C6—H6	120.2	N6—C24—C23	123.9 (3)
C6—C7—C8	118.0 (3)	N6—C24—H24	118.0
C6—C7—H7	121.0	C23—C24—H24	118.0
C8—C7—H7	121.0	C8—N1—C4	118.5 (3)
N1—C8—C7	123.5 (3)	C8—N1—Zn1	126.0 (2)
N1—C8—H8	118.3	C4—N1—Zn1	112.71 (18)
C7—C8—H8	118.3	C3—N2—C2	107.1 (2)
N2—C9—C10	113.2 (2)	C3—N2—C9	129.6 (3)
N2—C9—H9A	108.9	C2—N2—C9	123.2 (2)
C10—C9—H9A	108.9	C3—N3—C1	107.1 (2)
N2—C9—H9B	108.9	C3—N3—Zn1	115.93 (19)
C10—C9—H9B	108.9	C1—N3—Zn1	136.7 (2)
H9A—C9—H9B	107.7	C19—N4—C17	106.9 (2)
C11—C10—C12	118.9 (3)	C19—N4—C16	129.7 (2)
C11—C10—C9	121.7 (3)	C17—N4—C16	123.4 (2)
C12—C10—C9	119.4 (3)	C19—N5—C18	107.1 (2)
C15—C11—C10	121.1 (3)	C19—N5—Zn1i	116.53 (19)
C15—C11—H11	119.4	C18—N5—Zn1i	134.4 (2)
C10—C11—H11	119.4	C24—N6—C20	118.0 (3)
C13—C12—C10	119.3 (3)	C24—N6—Zn1i	126.6 (2)
C13—C12—C16	121.4 (3)	C20—N6—Zn1i	115.3 (2)
C10—C12—C16	119.3 (2)	C25—N7—Zn1	140.6 (3)
C14—C13—C12	120.7 (3)	N7—C25—S2	178.9 (3)
C14—C13—H13	119.6	C26—N8—Zn1	170.9 (9)
C12—C13—H13	119.6	N8—C26—S1	170.8 (12)
C15—C14—C13	120.4 (3)	N8—Zn1—N3	94.38 (10)
C15—C14—H14	119.8	N8—Zn1—N7	94.87 (13)
C13—C14—H14	119.8	N3—Zn1—N7	97.60 (11)
C14—C15—C11	119.7 (3)	N8—Zn1—N5ii	96.53 (10)
C14—C15—H15	120.2	N3—Zn1—N5ii	163.98 (9)
C11—C15—H15	120.2	N7—Zn1—N5ii	93.14 (11)
N4—C16—C12	114.5 (2)	N8—Zn1—N1	168.99 (10)
N4—C16—H16A	108.6	N3—Zn1—N1	74.61 (9)
C12—C16—H16A	108.6	N7—Zn1—N1	86.62 (11)
N4—C16—H16B	108.6	N5ii—Zn1—N1	94.28 (9)
C12—C16—H16B	108.6	N8—Zn1—N6ii	88.30 (11)
H16A—C16—H16B	107.6	N3—Zn1—N6ii	94.60 (9)
C18—C17—N4	106.7 (3)	N7—Zn1—N6ii	167.12 (10)
C18—C17—H17	126.6	N5ii—Zn1—N6ii	74.07 (9)
N4—C17—H17	126.6	N1—Zn1—N6ii	92.65 (9)
C17—C18—N5	109.3 (3)	H1W—O1W—H2W	105.1

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H2W···S1iii	0.85	2.68	3.30 (2)	132

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H2W⋯S1i	0.85	2.68	3.30 (2)	132

Symmetry code: (i) .