trans-Diaqua-bis{1,3-bis-[5-(2-pyrid-yl)-2H-tetra-zol-2-yl]propane}zinc(II) bis-(perchlorate).

The Zn(II) ion in the title compound, [Zn(C(15)H(14)N(10))(H(2)O)(2)](ClO(4))(2), lies on a centre of symmetry. The distorted N(4)O(2) octa-hedral coordination environment around the Zn atom is composed of two 1,3-bis-[5-(2-pyrid-yl)-2H-tetra-zol-2-yl]propane ligands (L1) and two water mol-ecules, coordinated in trans positions. The ligand acts as a typical bidentate chelating ligand through one of its 2-pyridyl-2H-tetra-zole units, forming a five-membered Zn-N-C-C-N metallacycle with a small N-Zn-N bite angle [77.40 (8)°]. The other 2-pyridyl-2H-tetra-zole unit remains uncoordinated. The average Zn-N distance (2.156 Å) is somewhat longer than the distance between the Zn(II) center and the aqua ligand [2.108 (2) Å]. The coordinated pyrid-yl-tetra-zoyl rings are quasi-coplanar, making a dihedral angle of 1.9 (2)°, while the uncoordinated rings show a larger inter-planar angle of 21.3 (2)°. The flexible propane spacer displays a zigzag chain. Inter-molecular O-H⋯N and O-H⋯O inter-actions result in two-dimensional polymeric structures parallel to (100). Two C atoms of the spacer are disordered over two positions, with site occupancy factors of ca 0.85 and 0.15.

Related literature

For related literature, see: Fan et al. (2005 ▶); Gallardo et al. (2001 ▶, 2004 ▶); Gong et al. (2004 ▶); Mizukami et al. (2005 ▶); Rodríguez-Diéguez et al. (2007 ▶); Wang et al. (2005 ▶).

Experimental

Crystal data

[Zn(C15H14N10)(H2O)2](ClO4)2

M = 969.03

Monoclinic,

a = 7.378 (3) Å

b = 13.354 (3) Å

c = 20.764 (4) Å

β = 99.25 (2)°

V = 2019.2 (10) Å3

Z = 2

Mo Kα radiation

μ = 0.82 mm−1

T = 293 (2) K

0.50 × 0.46 × 0.20 mm

Data collection

Enraf–Nonius CAD-4 diffractometer

Absorption correction: ψ scan (North et al., 1968 ▶) T min = 0.682, T max = 0.853

3873 measured reflections

3576 independent reflections

2826 reflections with I > 2σ(I)

R int = 0.016

3 standard reflections every 200 reflections intensity decay: 1%

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.097

S = 1.06

3576 reflections

305 parameters

3 restraints

H-atom parameters constrained

Δρmax = 0.30 e Å−3

Δρmin = −0.41 e Å−3

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994 ▶); cell refinement: SET4 in CAD-4 EXPRESS; data reduction: HELENA (Spek, 1996 ▶); program(s) used to solve structure: SIR97 (Altomare et al., 1999 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: PLATON (Spek, 2003 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2008 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808006703/bg2168sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808006703/bg2168Isup2.hkl

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

[Zn(C15H14N10)(H2O)2](ClO4)2	F000 = 992
Mr = 969.03	Dx = 1.594 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 25 reflections
a = 7.378 (3) Å	θ = 9.6–15.4º
b = 13.354 (3) Å	µ = 0.82 mm−1
c = 20.764 (4) Å	T = 293 (2) K
β = 99.25 (2)º	Prismatic, colorless
V = 2019.2 (10) Å3	0.50 × 0.46 × 0.20 mm
Z = 2

Enraf–Nonius CAD-4 diffractometer	Rint = 0.016
Radiation source: fine-focus sealed tube	θmax = 25.1º
Monochromator: graphite	θmin = 2.5º
T = 293(2) K	h = 0→8
ω–2θ scans	k = 0→15
Absorption correction: ψ scan(North et al., 1968)	l = −24→24
Tmin = 0.682, Tmax = 0.853	3 standard reflections
3873 measured reflections	every 200 reflections
3576 independent reflections	intensity decay: 1%
2826 reflections with I > 2σ(I)

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)] = 0.035	H-atom parameters constrained
wR(F2) = 0.097	w = 1/[σ2(Fo2) + (0.0463P)2 + 1.2496P] where P = (Fo2 + 2Fc2)/3
S = 1.06	(Δ/σ)max < 0.001
3576 reflections	Δρmax = 0.30 e Å−3
305 parameters	Δρmin = −0.41 e Å−3
3 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.0000	0.5000	0.5000	0.03313 (13)
O1W	0.1357 (3)	0.37083 (13)	0.54150 (8)	0.0414 (4)
H1WA	0.2079	0.3821	0.5779	0.050*
H1WB	0.0630	0.3224	0.5479	0.050*
C1	0.2499 (4)	0.4082 (2)	0.26479 (13)	0.0525 (8)
H1C	0.3610	0.4474	0.2763	0.063*	0.848 (8)
H1B	0.2857	0.3387	0.2618	0.063*	0.848 (8)
H1A'	0.3789	0.4082	0.2838	0.063*	0.152 (8)
H1B'	0.2230	0.3455	0.2416	0.063*	0.152 (8)
C2	0.1502 (6)	0.4409 (3)	0.19841 (17)	0.0478 (12)	0.848 (8)
H2A	0.0335	0.4063	0.1884	0.057*	0.848 (8)
H2B	0.2233	0.4235	0.1652	0.057*	0.848 (8)
C2'	0.212 (2)	0.5004 (19)	0.2178 (9)	0.062 (9)	0.152 (8)
H2A'	0.3042	0.4990	0.1893	0.075*	0.152 (8)
H2B'	0.2302	0.5620	0.2428	0.075*	0.152 (8)
C3	0.1192 (7)	0.5522 (3)	0.19766 (16)	0.0473 (11)	0.848 (8)
H3A	0.0221	0.5680	0.2224	0.057*	0.848 (8)
H3B	0.2299	0.5865	0.2177	0.057*	0.848 (8)
C3'	0.031 (2)	0.5010 (16)	0.1744 (9)	0.048 (6)	0.152 (8)
H3A'	−0.0017	0.4382	0.1521	0.058*	0.152 (8)
H3B'	−0.0640	0.5198	0.1994	0.058*	0.152 (8)
C10	−0.2250 (3)	0.36570 (18)	0.40158 (11)	0.0336 (5)
N11	−0.2337 (3)	0.40794 (15)	0.46025 (9)	0.0330 (5)
C12	−0.3779 (4)	0.3837 (2)	0.48910 (13)	0.0407 (6)
H12	−0.3880	0.4129	0.5290	0.049*
C13	−0.5122 (4)	0.3170 (2)	0.46167 (15)	0.0488 (7)
H13	−0.6099	0.3013	0.4831	0.059*
C14	−0.4989 (4)	0.2741 (2)	0.40210 (15)	0.0505 (7)
H14	−0.5869	0.2285	0.3831	0.061*
C15	−0.3538 (4)	0.2996 (2)	0.37130 (13)	0.0433 (6)
H15	−0.3432	0.2727	0.3308	0.052*
C16	−0.0630 (3)	0.39652 (18)	0.37349 (11)	0.0333 (5)
N17	0.0622 (3)	0.45884 (16)	0.40591 (10)	0.0351 (5)
N18	0.1900 (3)	0.47270 (17)	0.36914 (10)	0.0404 (5)
N19	0.1370 (3)	0.41780 (17)	0.31670 (10)	0.0395 (5)
N20	−0.0198 (3)	0.36842 (17)	0.31667 (10)	0.0414 (5)
C20	0.1645 (4)	0.6352 (2)	−0.02723 (13)	0.0393 (6)
N21	0.1096 (3)	0.71610 (16)	−0.06368 (11)	0.0429 (5)
C22	0.1892 (4)	0.7317 (2)	−0.11638 (14)	0.0534 (8)
H22	0.1536	0.7876	−0.1420	0.064*
C23	0.3205 (5)	0.6698 (3)	−0.13475 (16)	0.0654 (9)
H23	0.3741	0.6845	−0.1712	0.078*
C24	0.3713 (5)	0.5852 (3)	−0.09787 (17)	0.0697 (10)
H24	0.4573	0.5409	−0.1098	0.084*
C25	0.2923 (4)	0.5676 (2)	−0.04327 (15)	0.0552 (8)
H25	0.3242	0.5113	−0.0176	0.066*
C26	0.0884 (4)	0.62351 (19)	0.03362 (13)	0.0394 (6)
N27	−0.0628 (3)	0.66990 (18)	0.04770 (12)	0.0485 (6)
N28	−0.0761 (4)	0.64443 (19)	0.10824 (12)	0.0540 (6)
N29	0.0649 (4)	0.58592 (19)	0.12805 (12)	0.0539 (6)
N30	0.1722 (3)	0.56958 (19)	0.08358 (11)	0.0513 (6)
Cl1	0.34362 (10)	0.38846 (6)	0.71439 (3)	0.0497 (2)
O11	0.3975 (4)	0.4197 (2)	0.65481 (12)	0.0874 (8)
O12	0.4636 (4)	0.3152 (2)	0.74296 (16)	0.1075 (11)
O13	0.1623 (4)	0.3525 (3)	0.70176 (15)	0.1099 (11)
O14	0.3557 (5)	0.4722 (3)	0.75703 (19)	0.1274 (13)

	U11	U22	U33	U12	U13	U23
Zn1	0.0396 (2)	0.0337 (2)	0.0263 (2)	−0.00564 (18)	0.00595 (16)	−0.00305 (17)
O1W	0.0500 (11)	0.0362 (10)	0.0370 (10)	−0.0037 (8)	0.0033 (8)	0.0006 (8)
C1	0.0586 (18)	0.066 (2)	0.0379 (15)	0.0157 (16)	0.0229 (14)	0.0050 (14)
C2	0.067 (3)	0.048 (2)	0.0299 (19)	−0.006 (2)	0.0123 (19)	−0.0028 (16)
C2'	0.028 (10)	0.13 (3)	0.028 (10)	0.024 (15)	0.012 (8)	0.024 (15)
C3	0.061 (3)	0.050 (2)	0.0314 (19)	0.004 (2)	0.0107 (19)	−0.0017 (16)
C3'	0.038 (11)	0.067 (15)	0.042 (11)	0.008 (11)	0.009 (9)	0.025 (11)
C10	0.0382 (14)	0.0300 (13)	0.0308 (12)	0.0017 (11)	0.0003 (10)	0.0012 (10)
N11	0.0355 (11)	0.0312 (11)	0.0319 (11)	−0.0005 (9)	0.0043 (9)	0.0027 (9)
C12	0.0395 (14)	0.0410 (15)	0.0422 (14)	0.0031 (12)	0.0087 (12)	0.0041 (12)
C13	0.0338 (14)	0.0504 (17)	0.0623 (19)	−0.0011 (13)	0.0082 (13)	0.0105 (15)
C14	0.0404 (15)	0.0460 (17)	0.0608 (19)	−0.0081 (13)	−0.0045 (14)	−0.0024 (14)
C15	0.0445 (15)	0.0411 (15)	0.0420 (15)	−0.0022 (12)	0.0000 (12)	−0.0062 (12)
C16	0.0401 (14)	0.0293 (12)	0.0294 (12)	0.0008 (11)	0.0026 (11)	0.0015 (10)
N17	0.0405 (12)	0.0364 (11)	0.0295 (11)	−0.0032 (10)	0.0088 (9)	0.0005 (9)
N18	0.0467 (13)	0.0425 (13)	0.0332 (12)	0.0003 (10)	0.0102 (10)	0.0000 (9)
N19	0.0478 (13)	0.0429 (12)	0.0291 (11)	0.0050 (11)	0.0099 (10)	0.0025 (9)
N20	0.0505 (14)	0.0447 (13)	0.0287 (11)	0.0032 (11)	0.0060 (10)	−0.0049 (10)
C20	0.0429 (15)	0.0370 (14)	0.0373 (14)	−0.0021 (12)	0.0045 (12)	0.0000 (11)
N21	0.0537 (14)	0.0359 (12)	0.0386 (12)	−0.0020 (11)	0.0054 (11)	0.0000 (10)
C22	0.067 (2)	0.0500 (18)	0.0426 (16)	−0.0033 (15)	0.0075 (15)	0.0075 (14)
C23	0.069 (2)	0.086 (3)	0.0469 (17)	−0.0004 (19)	0.0247 (16)	0.0100 (18)
C24	0.068 (2)	0.081 (2)	0.066 (2)	0.0221 (19)	0.0282 (18)	0.0054 (19)
C25	0.0602 (19)	0.0541 (19)	0.0534 (18)	0.0129 (16)	0.0153 (15)	0.0094 (15)
C26	0.0448 (15)	0.0314 (14)	0.0418 (15)	0.0009 (12)	0.0066 (12)	−0.0003 (11)
N27	0.0533 (15)	0.0432 (13)	0.0511 (14)	0.0121 (11)	0.0145 (12)	0.0072 (11)
N28	0.0587 (16)	0.0535 (15)	0.0535 (15)	0.0171 (13)	0.0207 (13)	0.0091 (12)
N29	0.0618 (16)	0.0559 (15)	0.0484 (14)	0.0193 (13)	0.0228 (12)	0.0112 (12)
N30	0.0565 (15)	0.0568 (15)	0.0440 (13)	0.0168 (12)	0.0189 (12)	0.0100 (12)
Cl1	0.0474 (4)	0.0528 (4)	0.0465 (4)	0.0002 (3)	0.0006 (3)	0.0051 (3)
O11	0.0928 (19)	0.109 (2)	0.0586 (15)	−0.0223 (17)	0.0069 (14)	0.0235 (15)
O12	0.104 (2)	0.095 (2)	0.113 (2)	0.0239 (18)	−0.0123 (19)	0.0464 (19)
O13	0.0612 (17)	0.168 (3)	0.098 (2)	−0.0375 (19)	0.0047 (15)	−0.009 (2)
O14	0.141 (3)	0.111 (2)	0.137 (3)	−0.016 (2)	0.042 (3)	−0.068 (2)

Zn1—O1Wi	2.1079 (18)	C12—H12	0.9300
Zn1—O1W	2.1079 (18)	C13—C14	1.381 (4)
Zn1—N17i	2.149 (2)	C13—H13	0.9300
Zn1—N17	2.149 (2)	C14—C15	1.375 (4)
Zn1—N11i	2.170 (2)	C14—H14	0.9300
Zn1—N11	2.170 (2)	C15—H15	0.9300
O1W—H1WA	0.8646	C16—N20	1.325 (3)
O1W—H1WB	0.8638	C16—N17	1.341 (3)
C1—N19	1.470 (3)	N17—N18	1.319 (3)
C1—C2	1.519 (4)	N18—N19	1.319 (3)
C1—C2'	1.569 (17)	N19—N20	1.331 (3)
C1—H1C	0.9700	C20—N21	1.343 (3)
C1—H1B	0.9700	C20—C25	1.385 (4)
C1—H1A'	0.9700	C20—C26	1.471 (4)
C1—H1B'	0.9700	N21—C22	1.339 (4)
C2—C3	1.503 (5)	C22—C23	1.373 (5)
C2—H2A	0.9700	C22—H22	0.9300
C2—H2B	0.9699	C23—C24	1.383 (5)
C2'—C3'	1.485 (17)	C23—H23	0.9300
C2'—H2A'	0.9700	C24—C25	1.375 (4)
C2'—H2B'	0.9700	C24—H24	0.9300
C3—N29	1.505 (4)	C25—H25	0.9300
C3—H3A	0.9701	C26—N30	1.331 (3)
C3—H3B	0.9700	C26—N27	1.348 (3)
C3'—N29	1.534 (14)	N27—N28	1.321 (3)
C3'—H3A'	0.9699	N28—N29	1.313 (3)
C3'—H3B'	0.9700	N29—N30	1.327 (3)
C10—N11	1.353 (3)	Cl1—O12	1.387 (3)
C10—C15	1.373 (4)	Cl1—O13	1.406 (3)
C10—C16	1.470 (3)	Cl1—O14	1.420 (3)
N11—C12	1.342 (3)	Cl1—O11	1.421 (3)
C12—C13	1.385 (4)
O1Wi—Zn1—O1W	180.00 (9)	C10—N11—Zn1	115.41 (16)
O1Wi—Zn1—N17i	90.32 (8)	N11—C12—C13	122.5 (3)
O1W—Zn1—N17i	89.68 (8)	N11—C12—H12	118.7
O1Wi—Zn1—N17	89.68 (8)	C13—C12—H12	118.7
O1W—Zn1—N17	90.32 (8)	C14—C13—C12	119.1 (3)
N17i—Zn1—N17	180.00 (4)	C14—C13—H13	120.5
O1Wi—Zn1—N11i	89.32 (8)	C12—C13—H13	120.5
O1W—Zn1—N11i	90.68 (8)	C15—C14—C13	119.1 (3)
N17i—Zn1—N11i	77.40 (8)	C15—C14—H14	120.5
N17—Zn1—N11i	102.60 (8)	C13—C14—H14	120.5
O1Wi—Zn1—N11	90.68 (8)	C10—C15—C14	118.7 (3)
O1W—Zn1—N11	89.32 (8)	C10—C15—H15	120.7
N17i—Zn1—N11	102.60 (8)	C14—C15—H15	120.7
N17—Zn1—N11	77.40 (8)	N20—C16—N17	112.2 (2)
N11i—Zn1—N11	180.00 (9)	N20—C16—C10	127.0 (2)
Zn1—O1W—H1WA	113.6	N17—C16—C10	120.9 (2)
Zn1—O1W—H1WB	114.1	N18—N17—C16	107.2 (2)
H1WA—O1W—H1WB	107.9	N18—N17—Zn1	140.15 (17)
N19—C1—C2	113.0 (3)	C16—N17—Zn1	112.61 (16)
N19—C1—C2'	108.8 (8)	N17—N18—N19	104.8 (2)
N19—C1—H1C	109.1	N18—N19—N20	114.7 (2)
C2—C1—H1C	109.6	N18—N19—C1	121.8 (2)
N19—C1—H1B	108.9	N20—N19—C1	123.4 (2)
C2—C1—H1B	108.3	C16—N20—N19	101.1 (2)
H1C—C1—H1B	107.8	N21—C20—C25	123.0 (3)
N19—C1—H1A'	109.6	N21—C20—C26	116.6 (2)
C2'—C1—H1A'	108.6	C25—C20—C26	120.4 (2)
C2'—C1—H1B'	111.6	C22—N21—C20	116.9 (2)
H1A'—C1—H1B'	108.1	N21—C22—C23	123.8 (3)
C3—C2—C1	110.2 (3)	N21—C22—H22	118.1
C3—C2—H2A	109.9	C23—C22—H22	118.1
C1—C2—H2A	110.0	C22—C23—C24	118.6 (3)
C3—C2—H2B	109.3	C22—C23—H23	120.7
C1—C2—H2B	109.4	C24—C23—H23	120.7
H2A—C2—H2B	108.0	C25—C24—C23	118.9 (3)
C3'—C2'—C1	115.7 (15)	C25—C24—H24	120.6
C3'—C2'—H2A'	106.3	C23—C24—H24	120.6
C1—C2'—H2A'	106.9	C24—C25—C20	118.8 (3)
C3'—C2'—H2B'	110.7	C24—C25—H25	120.6
C1—C2'—H2B'	109.7	C20—C25—H25	120.6
H2A'—C2'—H2B'	107.1	N30—C26—N27	112.1 (2)
C2—C3—N29	108.8 (3)	N30—C26—C20	122.2 (2)
C2—C3—H3A	109.5	N27—C26—C20	125.5 (2)
N29—C3—H3A	109.8	N28—N27—C26	106.2 (2)
C2—C3—H3B	110.3	N29—N28—N27	106.0 (2)
N29—C3—H3B	110.2	N28—N29—N30	114.3 (2)
H3A—C3—H3B	108.2	N28—N29—C3	123.6 (3)
C2'—C3'—N29	99.4 (12)	N30—N29—C3	121.5 (3)
C2'—C3'—H3A'	114.6	N28—N29—C3'	115.9 (7)
N29—C3'—H3A'	113.1	N30—N29—C3'	119.4 (9)
C2'—C3'—H3B'	109.5	N29—N30—C26	101.5 (2)
N29—C3'—H3B'	110.4	O12—Cl1—O13	111.2 (2)
H3A'—C3'—H3B'	109.4	O12—Cl1—O14	108.5 (2)
N11—C10—C15	123.4 (2)	O13—Cl1—O14	110.3 (2)
N11—C10—C16	113.5 (2)	O12—Cl1—O11	109.3 (2)
C15—C10—C16	123.0 (2)	O13—Cl1—O11	109.19 (18)
C12—N11—C10	117.2 (2)	O14—Cl1—O11	108.3 (2)
C12—N11—Zn1	127.24 (17)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O11	0.86	2.01	2.869 (3)	172
O1W—H1WB···N21ii	0.86	1.97	2.833 (3)	178

Table 1

Selected bond lengths (Å)

Zn1—O1W	2.1079 (18)
Zn1—N17	2.149 (2)
Zn1—N11	2.170 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O11	0.86	2.01	2.869 (3)	172
O1W—H1WB⋯N21i	0.86	1.97	2.833 (3)	178

Symmetry code: (i) .