Diaqua-bis(2,5-di-4-pyridyl-1,3,4-thia-diazole-κN)bis-(thio-cyanato-κN)copper(II) dihydrate.

In the title compound, [Cu(NCS)(2)(C(12)H(8)N(4)S)(2)(H(2)O)(2)]·2H(2)O, the Cu atom is located on an inversion center and displays an octa-hedral geometry. Two N atoms of two different 2,5-di-4-pyridyl-1,3,4-thia-diazole ligands and two N atoms from two separate thio-cyanate mol-ecules form the equatorial plane, while two coordinated water mol-ecules are in axial positions. The crystal structure is consolidated by extensive hydrogen bonding, forming a two-dimensional network.

Related literature

For related literature, see: Moulton & Zaworotko (2001 ▶); Su et al. (2003 ▶); Zhang et al. (2005 ▶); Zhou et al. (2006 ▶).

Experimental

Crystal data

[Cu(NCS)2(C12H8N4S)2(H2O)2]·2H2O

M = 732.33

Triclinic,

a = 7.0555 (11) Å

b = 8.3034 (13) Å

c = 14.849 (2) Å

α = 104.629 (2)°

β = 93.067 (2)°

γ = 112.228 (2)°

V = 768.3 (2) Å3

Z = 1

Mo Kα radiation

μ = 1.03 mm−1

T = 298 (2) K

0.28 × 0.24 × 0.19 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ▶) T min = 0.760, T max = 0.828

3905 measured reflections

2692 independent reflections

1794 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.061

wR(F 2) = 0.169

S = 1.07

2692 reflections

205 parameters

H-atom parameters constrained

Δρmax = 0.44 e Å−3

Δρmin = −0.69 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶), ORTEP-3 for Windows (Farrugia, 1997 ▶) and PLATON (Spek, 2003 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808008854/dn2330sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808008854/dn2330Isup2.hkl

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

[Cu(NCS)2(C12H8N4S)2(H2O)2]·2H2O	Z = 1
Mr = 732.33	F000 = 375
Triclinic, P1	Dx = 1.583 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 7.0555 (11) Å	Cell parameters from 2692 reflections
b = 8.3034 (13) Å	θ = 1.4–25.1º
c = 14.849 (2) Å	µ = 1.03 mm−1
α = 104.629 (2)º	T = 298 (2) K
β = 93.067 (2)º	Block, blue
γ = 112.228 (2)º	0.28 × 0.24 × 0.19 mm
V = 768.3 (2) Å3

Bruker APEXII area-detector diffractometer	2692 independent reflections
Radiation source: fine-focus sealed tube	1794 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.028
T = 298(2) K	θmax = 25.1º
φ and ω scans	θmin = 1.4º
Absorption correction: multi-scan(SADABS; Sheldrick, 2004)	h = −8→5
Tmin = 0.761, Tmax = 0.828	k = −9→9
3905 measured reflections	l = −17→17

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.061	H-atom parameters constrained
wR(F2) = 0.169	w = 1/[σ2(Fo2) + (0.0774P)2 + 0.6059P] where P = (Fo2 + 2Fc2)/3
S = 1.07	(Δ/σ)max < 0.001
2692 reflections	Δρmax = 0.44 e Å−3
205 parameters	Δρmin = −0.69 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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 > 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
Cu1	0.5000	1.0000	0.0000	0.0423 (3)
S1	−0.0367 (2)	0.7797 (2)	0.40422 (10)	0.0484 (4)
S2	0.7893 (2)	0.5558 (2)	−0.03644 (12)	0.0477 (4)
N1	0.6831 (7)	0.8539 (6)	−0.0062 (3)	0.0417 (11)
N2	0.4011 (6)	0.9385 (6)	0.1283 (3)	0.0349 (10)
N3	0.3261 (7)	0.7924 (7)	0.4413 (3)	0.0486 (13)
N4	0.2304 (8)	0.7563 (7)	0.5165 (3)	0.0489 (13)
N5	−0.3536 (8)	0.6276 (7)	0.7101 (3)	0.0511 (13)
O1	0.2491 (5)	0.7683 (5)	−0.0897 (3)	0.0434 (9)
H1B	0.1349	0.7366	−0.0728	0.065*
H1C	0.2596	0.6773	−0.1223	0.065*
O2	−0.6718 (6)	0.4775 (6)	0.8112 (3)	0.0586 (12)
H2B	−0.5687	0.5204	0.7880	0.088*
H2C	−0.6415	0.4525	0.8582	0.088*
C1	0.7271 (8)	0.7310 (8)	−0.0188 (4)	0.0347 (12)
C2	0.2117 (9)	0.9123 (8)	0.1465 (4)	0.0436 (14)
H2	0.1223	0.9275	0.1043	0.052*
C3	0.1394 (9)	0.8639 (8)	0.2240 (4)	0.0455 (14)
H3	0.0025	0.8407	0.2316	0.055*
C4	0.2713 (8)	0.8505 (7)	0.2895 (4)	0.0379 (13)
C5	0.4715 (9)	0.8795 (8)	0.2725 (4)	0.0475 (15)
H5	0.5660	0.8706	0.3150	0.057*
C6	0.5266 (9)	0.9218 (8)	0.1915 (4)	0.0432 (14)
H6	0.6604	0.9397	0.1802	0.052*
C7	0.2060 (8)	0.8066 (7)	0.3769 (4)	0.0395 (13)
C8	0.0424 (9)	0.7481 (8)	0.5080 (4)	0.0418 (13)
C9	−0.0929 (8)	0.7148 (7)	0.5800 (4)	0.0379 (13)
C10	−0.2927 (9)	0.7063 (8)	0.5682 (4)	0.0442 (14)
H10	−0.3440	0.7292	0.5160	0.053*
C11	−0.4144 (9)	0.6632 (8)	0.6357 (4)	0.0495 (15)
H11	−0.5479	0.6593	0.6276	0.059*
C12	−0.1584 (10)	0.6393 (9)	0.7221 (4)	0.0559 (17)
H12	−0.1112	0.6178	0.7757	0.067*
C13	−0.0248 (9)	0.6813 (8)	0.6596 (4)	0.0497 (15)
H13	0.1090	0.6871	0.6705	0.060*

	U11	U22	U33	U12	U13	U23
Cu1	0.0421 (6)	0.0432 (6)	0.0477 (6)	0.0197 (5)	0.0129 (4)	0.0186 (5)
S1	0.0490 (9)	0.0680 (11)	0.0412 (9)	0.0289 (8)	0.0147 (7)	0.0281 (8)
S2	0.0484 (9)	0.0420 (9)	0.0663 (11)	0.0258 (7)	0.0192 (8)	0.0252 (8)
N1	0.044 (3)	0.043 (3)	0.052 (3)	0.026 (2)	0.015 (2)	0.020 (2)
N2	0.032 (2)	0.037 (3)	0.038 (3)	0.014 (2)	0.009 (2)	0.015 (2)
N3	0.045 (3)	0.063 (3)	0.043 (3)	0.022 (3)	0.012 (2)	0.023 (3)
N4	0.048 (3)	0.064 (3)	0.041 (3)	0.021 (3)	0.014 (2)	0.027 (3)
N5	0.050 (3)	0.064 (4)	0.044 (3)	0.022 (3)	0.017 (2)	0.022 (3)
O1	0.035 (2)	0.043 (2)	0.051 (2)	0.0140 (17)	0.0117 (17)	0.0118 (18)
O2	0.055 (3)	0.059 (3)	0.051 (3)	0.013 (2)	0.018 (2)	0.011 (2)
C1	0.031 (3)	0.045 (3)	0.031 (3)	0.014 (2)	0.011 (2)	0.016 (3)
C2	0.041 (3)	0.052 (4)	0.043 (3)	0.018 (3)	0.007 (3)	0.023 (3)
C3	0.035 (3)	0.056 (4)	0.046 (3)	0.013 (3)	0.009 (3)	0.022 (3)
C4	0.040 (3)	0.034 (3)	0.036 (3)	0.011 (2)	0.012 (2)	0.009 (2)
C5	0.042 (3)	0.064 (4)	0.045 (4)	0.026 (3)	0.009 (3)	0.025 (3)
C6	0.040 (3)	0.054 (4)	0.043 (3)	0.022 (3)	0.017 (3)	0.020 (3)
C7	0.042 (3)	0.039 (3)	0.036 (3)	0.014 (3)	0.009 (3)	0.012 (3)
C8	0.047 (3)	0.043 (3)	0.037 (3)	0.017 (3)	0.006 (3)	0.014 (3)
C9	0.043 (3)	0.035 (3)	0.036 (3)	0.015 (2)	0.008 (2)	0.012 (3)
C10	0.046 (3)	0.053 (4)	0.047 (3)	0.026 (3)	0.009 (3)	0.026 (3)
C11	0.041 (3)	0.052 (4)	0.058 (4)	0.020 (3)	0.012 (3)	0.017 (3)
C12	0.054 (4)	0.075 (5)	0.042 (4)	0.023 (3)	0.014 (3)	0.026 (3)
C13	0.043 (3)	0.066 (4)	0.043 (4)	0.022 (3)	0.007 (3)	0.023 (3)

Cu1—N1	2.071 (4)	O2—H2C	0.8159
Cu1—N1i	2.071 (4)	C2—C3	1.372 (8)
Cu1—O1i	2.118 (4)	C2—H2	0.9300
Cu1—O1	2.118 (4)	C3—C4	1.365 (8)
Cu1—N2	2.178 (4)	C3—H3	0.9300
Cu1—N2i	2.178 (4)	C4—C5	1.388 (8)
S1—C7	1.725 (6)	C4—C7	1.485 (7)
S1—C8	1.726 (5)	C5—C6	1.372 (7)
S2—C1	1.638 (6)	C5—H5	0.9300
N1—C1	1.150 (7)	C6—H6	0.9300
N2—C6	1.324 (7)	C8—C9	1.479 (7)
N2—C2	1.325 (7)	C9—C13	1.382 (7)
N3—C7	1.301 (7)	C9—C10	1.384 (7)
N3—N4	1.375 (6)	C10—C11	1.382 (8)
N4—C8	1.300 (7)	C10—H10	0.9300
N5—C11	1.305 (7)	C11—H11	0.9300
N5—C12	1.342 (8)	C12—C13	1.372 (8)
O1—H1B	0.8214	C12—H12	0.9300
O1—H1C	0.8200	C13—H13	0.9300
O2—H2B	0.8172
N1—Cu1—N1i	180.000 (1)	C4—C3—H3	120.5
N1—Cu1—O1i	89.03 (16)	C2—C3—H3	120.5
N1i—Cu1—O1i	90.97 (16)	C3—C4—C5	118.0 (5)
N1—Cu1—O1	90.97 (16)	C3—C4—C7	121.8 (5)
N1i—Cu1—O1	89.03 (17)	C5—C4—C7	120.2 (5)
O1i—Cu1—O1	180.0	C6—C5—C4	118.4 (5)
N1—Cu1—N2	91.15 (17)	C6—C5—H5	120.8
N1i—Cu1—N2	88.85 (17)	C4—C5—H5	120.8
O1i—Cu1—N2	86.47 (15)	N2—C6—C5	124.1 (5)
O1—Cu1—N2	93.53 (15)	N2—C6—H6	118.0
N1—Cu1—N2i	88.85 (17)	C5—C6—H6	118.0
N1i—Cu1—N2i	91.15 (17)	N3—C7—C4	124.0 (5)
O1i—Cu1—N2i	93.53 (15)	N3—C7—S1	113.8 (4)
O1—Cu1—N2i	86.47 (14)	C4—C7—S1	122.1 (4)
N2—Cu1—N2i	180.0 (2)	N4—C8—C9	123.7 (5)
C7—S1—C8	87.1 (3)	N4—C8—S1	113.7 (4)
C1—N1—Cu1	159.4 (4)	C9—C8—S1	122.6 (4)
C6—N2—C2	116.5 (5)	C13—C9—C10	118.0 (5)
C6—N2—Cu1	121.5 (4)	C13—C9—C8	119.9 (5)
C2—N2—Cu1	122.0 (3)	C10—C9—C8	122.0 (5)
C7—N3—N4	112.5 (5)	C11—C10—C9	118.6 (5)
C8—N4—N3	112.8 (4)	C11—C10—H10	120.7
C11—N5—C12	117.1 (5)	C9—C10—H10	120.7
Cu1—O1—H1B	118.7	N5—C11—C10	124.0 (6)
Cu1—O1—H1C	124.5	N5—C11—H11	118.0
H1B—O1—H1C	108.3	C10—C11—H11	118.0
H2B—O2—H2C	110.6	N5—C12—C13	123.5 (6)
N1—C1—S2	179.8 (5)	N5—C12—H12	118.2
N2—C2—C3	123.9 (5)	C13—C12—H12	118.2
N2—C2—H2	118.0	C12—C13—C9	118.7 (6)
C3—C2—H2	118.0	C12—C13—H13	120.6
C4—C3—C2	119.0 (5)	C9—C13—H13	120.6

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2B···N5	0.82	2.03	2.835 (6)	169
O2—H2C···S2ii	0.82	2.90	3.541 (4)	137
O1—H1B···S2iii	0.82	2.50	3.303 (4)	164
O1—H1C···O2iv	0.82	1.95	2.761 (6)	171

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2B⋯N5	0.82	2.03	2.835 (6)	169
O2—H2C⋯S2i	0.82	2.90	3.541 (4)	137
O1—H1B⋯S2ii	0.82	2.50	3.303 (4)	164
O1—H1C⋯O2iii	0.82	1.95	2.761 (6)	171

Symmetry codes: (i) ; (ii) ; (iii) .