Poly[[(μ(3)-2,4,6-tri-4-pyridyl-1,3,5-triazine)copper(I)] nitrate monohydrate].

In the title compound, {[Cu(C(18)H(12)N(6))]NO(3)·H(2)O}(n), the Cu(I) ion is coordinated by three N atoms [Cu-N 1.962 (3)-2.019 (3) Å] from three 2,4,6-tri-4-pyridyl-1,3,5-triazine (L) ligands. Each L ligand bridges three Cu(I) atoms, generating a positively charged three-dimensional polymeric network with voids propagated along the b axis. These voids are filled with NO(3) (-) anions with a shortest Cu⋯O distance of 2.645 (3) Å and water mol-ecules, which are linked into negatively charged helical chains via inter-molecular O-H⋯O hydrogen bonds.

Related literature

For metal complexes with 2,4,6-tri­(4-pyrid­yl)-1,3,5-triazine ligands, see: Abrahams et al. (1999 ▶); Dybtsev et al. (2004 ▶); Barrios et al. (2007 ▶).

Experimental

Crystal data

[Cu(C18H12N6)]NO3·H2O

M = 455.90

Monoclinic,

a = 9.917 (2) Å

b = 8.7409 (17) Å

c = 22.499 (6) Å

β = 107.43 (3)°

V = 1860.7 (7) Å3

Z = 4

Mo Kα radiation

μ = 1.22 mm−1

T = 293 K

0.10 × 0.10 × 0.10 mm

Data collection

Rigaku SCX-mini diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.736, T max = 1.000

18394 measured reflections

4262 independent reflections

2717 reflections with I > 2σ(I)

R int = 0.097

Refinement

R[F 2 > 2σ(F 2)] = 0.070

wR(F 2) = 0.125

S = 1.09

4262 reflections

271 parameters

H-atom parameters constrained

Δρmax = 0.36 e Å−3

Δρmin = −0.35 e Å−3

Data collection: PROCESS-AUTO (Rigaku, 1998 ▶); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811011445/cv5064sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811011445/cv5064Isup2.hkl

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

[Cu(C18H12N6)]NO3·H2O	F(000) = 928
Mr = 455.90	Dx = 1.627 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 14882 reflections
a = 9.917 (2) Å	θ = 3.0–27.7°
b = 8.7409 (17) Å	µ = 1.22 mm−1
c = 22.499 (6) Å	T = 293 K
β = 107.43 (3)°	Block, red
V = 1860.7 (7) Å3	0.10 × 0.10 × 0.10 mm
Z = 4

Rigaku SCX-mini diffractometer	4262 independent reflections
Radiation source: fine-focus sealed tube	2717 reflections with I > 2σ(I)
graphite	Rint = 0.097
ω scans	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −12→12
Tmin = 0.736, Tmax = 1.000	k = −11→11
18394 measured reflections	l = −28→29

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)] = 0.070	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.125	H-atom parameters constrained
S = 1.09	w = 1/[σ2(Fo2) + (0.0335P)2 + 2.1056P] where P = (Fo2 + 2Fc2)/3
4262 reflections	(Δ/σ)max < 0.001
271 parameters	Δρmax = 0.36 e Å−3
0 restraints	Δρmin = −0.35 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
C1	−0.1691 (5)	0.5154 (5)	0.27731 (19)	0.0411 (12)
H1	−0.2584	0.5537	0.2569	0.049*
C2	−0.1040 (4)	0.5629 (5)	0.33689 (19)	0.0380 (11)
H2	−0.1487	0.6318	0.3563	0.046*
C3	0.0293 (4)	0.5073 (5)	0.36812 (18)	0.0296 (9)
C4	0.0904 (4)	0.4047 (5)	0.33735 (18)	0.0344 (10)
H4	0.1795	0.3642	0.3568	0.041*
C5	0.0177 (4)	0.3635 (5)	0.27772 (19)	0.0383 (11)
H5	0.0600	0.2945	0.2573	0.046*
C6	0.5691 (4)	0.2273 (5)	0.55716 (19)	0.0379 (11)
H6	0.5981	0.1474	0.5366	0.046*
C7	0.4531 (4)	0.3104 (5)	0.52532 (18)	0.0321 (10)
H7	0.4053	0.2872	0.4840	0.039*
C8	0.4077 (4)	0.4293 (5)	0.55511 (18)	0.0276 (9)
C9	0.4827 (4)	0.4592 (5)	0.61641 (19)	0.0398 (11)
H9	0.4557	0.5381	0.6382	0.048*
C10	0.5983 (4)	0.3696 (5)	0.64455 (19)	0.0407 (11)
H10	0.6482	0.3904	0.6858	0.049*
C11	0.0496 (4)	0.9682 (5)	0.6342 (2)	0.0388 (11)
H11	0.0994	1.0111	0.6722	0.047*
C12	0.1191 (4)	0.8664 (5)	0.60714 (18)	0.0354 (10)
H12	0.2124	0.8393	0.6271	0.042*
C13	0.0474 (4)	0.8050 (5)	0.54967 (17)	0.0270 (9)
C14	−0.0906 (4)	0.8507 (5)	0.52211 (18)	0.0310 (10)
H14	−0.1408	0.8143	0.4829	0.037*
C15	−0.1526 (4)	0.9498 (5)	0.55297 (19)	0.0360 (10)
H15	−0.2462	0.9775	0.5342	0.043*
C16	0.1021 (4)	0.5523 (5)	0.43321 (17)	0.0281 (9)
C17	0.2806 (4)	0.5165 (5)	0.52141 (18)	0.0276 (9)
C18	0.1122 (4)	0.6898 (5)	0.51893 (18)	0.0278 (9)
Cu1	−0.19856 (5)	0.38069 (7)	0.15691 (2)	0.03757 (18)
N1	−0.1108 (4)	0.4169 (4)	0.24703 (15)	0.0364 (9)
N2	0.6432 (3)	0.2554 (4)	0.61653 (15)	0.0321 (8)
N3	−0.0852 (3)	1.0091 (4)	0.60904 (15)	0.0329 (8)
N4	0.0422 (3)	0.6577 (4)	0.45964 (15)	0.0313 (8)
N5	0.2221 (3)	0.4792 (4)	0.46175 (14)	0.0290 (8)
N6	0.2306 (3)	0.6215 (4)	0.55228 (14)	0.0308 (8)
N7	−0.4795 (5)	0.6084 (6)	0.1312 (2)	0.0619 (12)
O1	−0.3565 (4)	0.6301 (5)	0.13251 (19)	0.0806 (12)
O2	−0.5122 (4)	0.6217 (6)	0.18018 (19)	0.1031 (17)
O3	−0.5691 (4)	0.5721 (6)	0.0832 (2)	0.0948 (15)
O4W	−0.3407 (5)	0.8630 (5)	0.2697 (2)	0.1142 (17)
H4WA	−0.4160	0.8171	0.2417	0.142*
H4WB	−0.3653	0.9580	0.2804	0.142*

	U11	U22	U33	U12	U13	U23
C1	0.033 (2)	0.058 (3)	0.026 (2)	0.007 (2)	−0.002 (2)	0.001 (2)
C2	0.031 (2)	0.047 (3)	0.034 (2)	0.010 (2)	0.006 (2)	−0.007 (2)
C3	0.029 (2)	0.033 (2)	0.024 (2)	−0.0004 (19)	0.0058 (18)	0.0032 (18)
C4	0.030 (2)	0.041 (3)	0.029 (2)	0.008 (2)	0.0042 (19)	−0.002 (2)
C5	0.043 (3)	0.041 (3)	0.031 (2)	0.005 (2)	0.011 (2)	−0.005 (2)
C6	0.036 (2)	0.040 (3)	0.033 (2)	0.014 (2)	0.005 (2)	−0.006 (2)
C7	0.033 (2)	0.035 (3)	0.023 (2)	0.0064 (19)	0.0021 (19)	−0.0029 (18)
C8	0.022 (2)	0.031 (2)	0.027 (2)	0.0049 (17)	0.0033 (17)	0.0016 (18)
C9	0.040 (3)	0.041 (3)	0.034 (2)	0.015 (2)	0.005 (2)	−0.007 (2)
C10	0.040 (3)	0.047 (3)	0.028 (2)	0.011 (2)	−0.001 (2)	−0.005 (2)
C11	0.035 (2)	0.045 (3)	0.034 (2)	0.002 (2)	0.006 (2)	−0.010 (2)
C12	0.026 (2)	0.042 (3)	0.035 (2)	0.006 (2)	0.0054 (19)	−0.002 (2)
C13	0.026 (2)	0.027 (2)	0.028 (2)	0.0003 (17)	0.0086 (18)	0.0022 (18)
C14	0.029 (2)	0.032 (3)	0.029 (2)	0.0042 (19)	0.0052 (18)	−0.0044 (19)
C15	0.029 (2)	0.043 (3)	0.032 (2)	0.003 (2)	0.001 (2)	−0.001 (2)
C16	0.027 (2)	0.029 (2)	0.026 (2)	0.0028 (18)	0.0038 (18)	0.0024 (18)
C17	0.026 (2)	0.028 (2)	0.027 (2)	−0.0003 (18)	0.0060 (18)	0.0015 (18)
C18	0.024 (2)	0.028 (2)	0.029 (2)	0.0002 (17)	0.0048 (18)	0.0023 (18)
Cu1	0.0337 (3)	0.0470 (4)	0.0281 (3)	−0.0141 (3)	0.0034 (2)	−0.0025 (3)
N1	0.037 (2)	0.044 (2)	0.0250 (18)	−0.0085 (17)	0.0054 (16)	0.0013 (16)
N2	0.0297 (19)	0.035 (2)	0.0277 (18)	0.0108 (16)	0.0024 (16)	0.0016 (16)
N3	0.0270 (19)	0.037 (2)	0.034 (2)	0.0079 (16)	0.0077 (16)	−0.0036 (17)
N4	0.0312 (19)	0.032 (2)	0.0281 (18)	0.0071 (15)	0.0048 (16)	0.0006 (15)
N5	0.0273 (18)	0.032 (2)	0.0249 (18)	0.0054 (15)	0.0038 (15)	−0.0011 (15)
N6	0.0275 (17)	0.032 (2)	0.0303 (18)	0.0049 (17)	0.0052 (15)	−0.0014 (17)
N7	0.044 (3)	0.080 (4)	0.058 (3)	0.017 (3)	0.010 (2)	0.012 (3)
O1	0.054 (2)	0.097 (3)	0.097 (3)	−0.008 (2)	0.032 (2)	0.008 (3)
O2	0.064 (3)	0.190 (5)	0.060 (3)	−0.006 (3)	0.025 (2)	0.000 (3)
O3	0.068 (3)	0.131 (4)	0.071 (3)	0.022 (3)	−0.002 (2)	−0.021 (3)
O4W	0.088 (3)	0.100 (4)	0.130 (4)	0.007 (3)	−0.005 (3)	−0.021 (3)

C1—N1	1.332 (5)	C12—C13	1.384 (5)
C1—C2	1.367 (5)	C12—H12	0.9300
C1—H1	0.9300	C13—C14	1.381 (5)
C2—C3	1.386 (5)	C13—C18	1.473 (5)
C2—H2	0.9300	C14—C15	1.366 (5)
C3—C4	1.380 (5)	C14—H14	0.9300
C3—C16	1.479 (5)	C15—N3	1.342 (5)
C4—C5	1.367 (5)	C15—H15	0.9300
C4—H4	0.9300	C16—N4	1.329 (5)
C5—N1	1.338 (5)	C16—N5	1.334 (5)
C5—H5	0.9300	C17—N6	1.332 (5)
C6—N2	1.340 (5)	C17—N5	1.334 (5)
C6—C7	1.368 (5)	C18—N6	1.331 (5)
C6—H6	0.9300	C18—N4	1.336 (5)
C7—C8	1.383 (5)	Cu1—N2i	1.962 (3)
C7—H7	0.9300	Cu1—N1	1.978 (3)
C8—C9	1.382 (5)	Cu1—N3ii	2.019 (3)
C8—C17	1.474 (5)	N2—Cu1iii	1.962 (3)
C9—C10	1.376 (5)	N3—Cu1iv	2.019 (3)
C9—H9	0.9300	N7—O3	1.218 (5)
C10—N2	1.326 (5)	N7—O1	1.226 (5)
C10—H10	0.9300	N7—O2	1.243 (5)
C11—N3	1.335 (5)	O4W—H4WA	0.9125
C11—C12	1.374 (6)	O4W—H4WB	0.9175
C11—H11	0.9300
N1—C1—C2	123.3 (4)	C14—C13—C18	120.0 (3)
N1—C1—H1	118.4	C12—C13—C18	122.0 (3)
C2—C1—H1	118.4	C15—C14—C13	119.4 (4)
C1—C2—C3	119.3 (4)	C15—C14—H14	120.3
C1—C2—H2	120.4	C13—C14—H14	120.3
C3—C2—H2	120.4	N3—C15—C14	123.3 (4)
C4—C3—C2	118.0 (4)	N3—C15—H15	118.3
C4—C3—C16	120.8 (3)	C14—C15—H15	118.3
C2—C3—C16	121.2 (4)	N4—C16—N5	124.8 (3)
C5—C4—C3	118.8 (4)	N4—C16—C3	118.4 (3)
C5—C4—H4	120.6	N5—C16—C3	116.7 (4)
C3—C4—H4	120.6	N6—C17—N5	125.1 (3)
N1—C5—C4	123.7 (4)	N6—C17—C8	118.8 (3)
N1—C5—H5	118.1	N5—C17—C8	116.0 (4)
C4—C5—H5	118.1	N6—C18—N4	125.1 (4)
N2—C6—C7	123.3 (4)	N6—C18—C13	118.5 (3)
N2—C6—H6	118.4	N4—C18—C13	116.3 (3)
C7—C6—H6	118.4	N2i—Cu1—N1	128.12 (14)
C6—C7—C8	119.4 (4)	N2i—Cu1—N3ii	122.55 (14)
C6—C7—H7	120.3	N1—Cu1—N3ii	109.03 (14)
C8—C7—H7	120.3	C1—N1—C5	116.9 (3)
C9—C8—C7	118.0 (4)	C1—N1—Cu1	120.2 (3)
C9—C8—C17	122.5 (4)	C5—N1—Cu1	122.1 (3)
C7—C8—C17	119.5 (3)	C10—N2—C6	116.7 (3)
C10—C9—C8	118.5 (4)	C10—N2—Cu1iii	124.9 (3)
C10—C9—H9	120.8	C6—N2—Cu1iii	118.3 (3)
C8—C9—H9	120.8	C11—N3—C15	116.6 (4)
N2—C10—C9	124.2 (4)	C11—N3—Cu1iv	123.3 (3)
N2—C10—H10	117.9	C15—N3—Cu1iv	119.1 (3)
C9—C10—H10	117.9	C16—N4—C18	115.1 (3)
N3—C11—C12	123.9 (4)	C17—N5—C16	115.1 (3)
N3—C11—H11	118.1	C18—N6—C17	114.7 (3)
C12—C11—H11	118.1	O3—N7—O1	121.1 (5)
C11—C12—C13	118.6 (4)	O3—N7—O2	119.7 (5)
C11—C12—H12	120.7	O1—N7—O2	119.1 (5)
C13—C12—H12	120.7	H4WA—O4W—H4WB	110.6
C14—C13—C12	118.0 (4)
N1—C1—C2—C3	0.1 (7)	C12—C13—C18—N4	−169.4 (4)
C1—C2—C3—C4	−0.4 (6)	C2—C1—N1—C5	0.2 (7)
C1—C2—C3—C16	−178.4 (4)	C2—C1—N1—Cu1	−170.1 (3)
C2—C3—C4—C5	0.4 (6)	C4—C5—N1—C1	−0.1 (6)
C16—C3—C4—C5	178.4 (4)	C4—C5—N1—Cu1	169.9 (3)
C3—C4—C5—N1	−0.2 (7)	N2i—Cu1—N1—C1	−82.3 (4)
N2—C6—C7—C8	−0.4 (7)	N3ii—Cu1—N1—C1	103.9 (3)
C6—C7—C8—C9	0.2 (6)	N2i—Cu1—N1—C5	107.9 (3)
C6—C7—C8—C17	−178.5 (4)	N3ii—Cu1—N1—C5	−65.8 (4)
C7—C8—C9—C10	0.0 (6)	C9—C10—N2—C6	−0.3 (7)
C17—C8—C9—C10	178.6 (4)	C9—C10—N2—Cu1iii	−176.6 (4)
C8—C9—C10—N2	0.1 (7)	C7—C6—N2—C10	0.5 (7)
N3—C11—C12—C13	1.8 (7)	C7—C6—N2—Cu1iii	177.0 (3)
C11—C12—C13—C14	0.6 (6)	C12—C11—N3—C15	−2.5 (7)
C11—C12—C13—C18	−177.1 (4)	C12—C11—N3—Cu1iv	165.7 (3)
C12—C13—C14—C15	−2.2 (6)	C14—C15—N3—C11	0.8 (6)
C18—C13—C14—C15	175.6 (4)	C14—C15—N3—Cu1iv	−167.9 (3)
C13—C14—C15—N3	1.5 (7)	N5—C16—N4—C18	0.7 (6)
C4—C3—C16—N4	176.4 (4)	C3—C16—N4—C18	178.4 (3)
C2—C3—C16—N4	−5.6 (6)	N6—C18—N4—C16	−2.4 (6)
C4—C3—C16—N5	−5.7 (6)	C13—C18—N4—C16	−179.3 (3)
C2—C3—C16—N5	172.2 (4)	N6—C17—N5—C16	−2.1 (6)
C9—C8—C17—N6	−4.5 (6)	C8—C17—N5—C16	175.8 (3)
C7—C8—C17—N6	174.0 (4)	N4—C16—N5—C17	1.3 (6)
C9—C8—C17—N5	177.5 (4)	C3—C16—N5—C17	−176.4 (3)
C7—C8—C17—N5	−4.0 (6)	N4—C18—N6—C17	1.7 (6)
C14—C13—C18—N6	−164.3 (4)	C13—C18—N6—C17	178.6 (3)
C12—C13—C18—N6	13.4 (6)	N5—C17—N6—C18	0.7 (6)
C14—C13—C18—N4	12.9 (5)	C8—C17—N6—C18	−177.1 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O4W—H4WA···O2	0.91	2.23	3.057 (7)	151
O4W—H4WB···O2v	0.92	2.23	3.082 (7)	155

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4W—H4WA⋯O2	0.91	2.23	3.057 (7)	151
O4W—H4WB⋯O2i	0.92	2.23	3.082 (7)	155

Symmetry code: (i) .