Poly[[(μ-2,2′-bipyrimidine-κ4N1,N1′:N3,N3′)(μ-sulfato-κ2O:O′)zinc(II)] monohydrate]

Oxendine, A.; Kelley, J.; Peterson Jr., L.R.; Smith, M.D.; Loye, H.-C. zur

doi:10.1107/S1600536810001649

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 2| February 2010| Page m220

https://doi.org/10.1107/S1600536810001649

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Poly[[(μ-2,2′-bipyrimidine-κ⁴N¹,N^1′:N³,N^3′)(μ-sulfato-κ²O:O′)zinc(II)] monohydrate]

Aaron Oxendine,^a Jennifer Kelley,^a ^* LeRoy Peterson Jr,^a Mark D. Smith ^b and Hans-Conrad zur Loye ^b

^aChemistry Department, Francis Marion University, Florence, South Carolina 29502, USA, and ^bDepartment of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA
^*Correspondence e-mail: jkelley@fmarion.edu

(Received 10 December 2009; accepted 13 January 2010; online 30 January 2010)

In the title compound, {[Zn(SO₄)(C₈H₆N₄)]·H₂O}_n, the Zn^II atom is in a distorted octahedral environment. The Zn^II atoms are bridged by both 2,2′-bipyrimidine and sulfate ligands, thus forming a three-dimensional polymeric metal–organic solid that contains uncoordinated water molecules in the interstitial space. O—H⋯O hydrogen bonding consolidates the crystal structure.

Related literature

For general background to metal-organic polymers with 2,2′-bipyrimidine ligands, see: De Munno et al. (1995 ); Kawata et al. (1998 ); Marshall et al. (2000 ); Wang et al. (2007 ). For a related structure, see: De Munno & Julve (1994 ).

Experimental

Crystal data

[Zn(SO₄)(C₈H₆N₄)]·H₂O
M_r = 337.61
Monoclinic, P 2₁ /c
a = 8.9935 (3) Å
b = 13.9783 (5) Å
c = 9.8459 (4) Å
β = 117.007 (1)°
V = 1102.79 (7) Å³
Z = 4
Mo Kα radiation
μ = 2.44 mm⁻¹
T = 294 K
0.20 × 0.15 × 0.08 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ) T_min = 0.874, T_max = 1.000
12167 measured reflections
2254 independent reflections
2087 reflections with I > 2σ(I)
R_int = 0.030

Refinement

R[F² > 2σ(F²)] = 0.023
wR(F²) = 0.063
S = 1.05
2254 reflections
180 parameters
1 restraint
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.40 e Å⁻³
Δρ_min = −0.52 e Å⁻³

Table 1
Selected bond lengths (Å)

Zn1—N1	2.2646 (16)
Zn1—N2ⁱ	2.1228 (15)
Zn1—N3	2.1403 (17)
Zn1—N4ⁱⁱ	2.2852 (16)
Zn1—O1	2.0302 (14)
Zn1—O2ⁱⁱⁱ	2.0371 (14)
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) -x+1, -y+1, -z; (iii) $[x, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O3	0.78 (2)	2.07 (2)	2.838 (3)	166 (3)
O5—H5B⋯O2^iv	0.78 (2)	2.11 (2)	2.883 (2)	173 (3)
Symmetry code: (iv) $[x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); 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, 1999 ); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Supporting information

Crystal structure: contains datablocks global, I. DOI: https://doi.org/10.1107/S1600536810001649/hy2264sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810001649/hy2264Isup2.hkl

checkCIF report

Comment top

Metal-organic polymers utilizing the 2,2'-bipyrimidine (bpm) ligand are being studied due to the ability of bpm to produce interesting and potentially useful materials (Kawata et al., 1998; Marshall et al., 2000; Wang et al., 2007). Such features are often associated with the ability of this ligand to link metal centers through the bis-bidentate coordination mode (De Munno et al., 1995). Herein we report the crystal structure of the title compound, (I), that is a three-dimensional metal-organic framework where bpm binds Zn^II atoms in this fashion.

The crystal structure of (I), which incidentally is isostructural with [Cu(bpm)(SO₄)].H₂O (Kawata et al., 1998), is a three-dimensional polymeric solid with an asymmetric unit consisting of one Zn^II atom, two half-bpm ligands, a sulfate ligand, and one lattice water. The Zn^II atom resides in a distorted octahedral environment composed of four N donors from a pair of equivalent bpm ligands, and two O atoms from two equivalent sulfate anions (Fig. 1). All of the Zn—N and Zn—O bond distances are in a normal range (Table 1).

The bpm ligand bridges Zn^II atoms in a bis-bidentate fashion, producing undulating chains running along the [101] direction. Further, the sulfate ligand serves to bridge neighboring chains, thus forming a three-dimensional microporous solid. The pores are occupied by lattice waters that are hydrogen bonded to uncoordinated O2 and O3 atoms of nearby sulfate anions (Table 2 and Fig. 2).

It is also interesting to note that the crystal structure of (I) differs from that of [Zn₂(µ-bpm)(H₂O)₈](SO₄)₂.2H₂O (II) (De Munno & Julve, 1994), which contains the same chemical components as (I), but was synthesized under different synthetic conditions (see below).

Related literature top

For general background to metal-organic polymers with 2,2'-bipyrimidine ligands, see: De Munno et al. (1995); Kawata et al. (1998); Marshall et al. (2000); Wang et al. (2007). For a related structure, see: De Munno & Julve (1994).

Experimental top

All starting chemicals were purchased from commercial sources and used as received. An aqueous solution of zinc sulfate heptahydrate (0.10 mmol, 10 ml) was slowly added to 10 ml of an ethanolic solution composed of bpm (0.050 mmol) and 4,4'-bipyridine (bpy) (0.050 mmol). Colorless, plate-like crystals formed within several weeks after slow evaporation of all the solvent under ambient conditions. Although bpy was not incorporated into the crystal structure of (I), it was required for synthesis of the crystalline product, as no such crystals were formed without it with all other conditions being the same. The synthesis in water alone using only zinc sulfate heptahydrate and bpm was reported to produce (II), as previously mentioned.

Structure description top

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. Coordination environment of Zn^II atom in (I). Displacement ellipsoids are shown at the 50% probability level. H atoms and water molecule have been omitted for clarity. [Symmetry codes: (i) 2-x, 1-y, 1-z; (ii) 1-x, 1-y, -z; (iii) x, 3/2-y, -1/2+z.]
	Fig. 2. Polyhedral and wireframe representation of the crystal packing in (I). All H atoms except those of water have been omitted for clarity. Hydrogen bonds are represented by dashed lines.

Poly[[(µ-2,2'-bipyrimidine- κ⁴N¹,N^1':N³,N^3')(µ-sulfato- κ²O:O')zinc(II)] monohydrate] top

Crystal data top

[Zn(SO₄)(C₈H₆N₄)]·H₂O	F(000) = 680
M_r = 337.61	D_x = 2.033 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6452 reflections
a = 8.9935 (3) Å	θ = 2.5–26.4°
b = 13.9783 (5) Å	µ = 2.44 mm⁻¹
c = 9.8459 (4) Å	T = 294 K
β = 117.007 (1)°	Prism, colorless
V = 1102.79 (7) Å³	0.20 × 0.15 × 0.08 mm
Z = 4

Data collection top

Bruker SMART APEX CCD diffractometer	2254 independent reflections
Radiation source: fine-focus sealed tube	2087 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.030
φ and ω scans	θ_max = 26.4°, θ_min = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −11→11
T_min = 0.874, T_max = 1.000	k = −17→17
12167 measured reflections	l = −12→12

Refinement top

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)] = 0.023	Hydrogen site location: mixed
wR(F²) = 0.063	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ²(F_o²) + (0.0366P)² + 0.505P] where P = (F_o² + 2F_c²)/3
2254 reflections	(Δ/σ)_max = 0.001
180 parameters	Δρ_max = 0.40 e Å⁻³
1 restraint	Δρ_min = −0.52 e Å⁻³

Crystal data top

[Zn(SO₄)(C₈H₆N₄)]·H₂O	V = 1102.79 (7) Å³
M_r = 337.61	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 8.9935 (3) Å	µ = 2.44 mm⁻¹
b = 13.9783 (5) Å	T = 294 K
c = 9.8459 (4) Å	0.20 × 0.15 × 0.08 mm
β = 117.007 (1)°

Data collection top

Bruker SMART APEX CCD diffractometer	2254 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2001)	2087 reflections with I > 2σ(I)
T_min = 0.874, T_max = 1.000	R_int = 0.030
12167 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.023	1 restraint
wR(F²) = 0.063	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	Δρ_max = 0.40 e Å⁻³
2254 reflections	Δρ_min = −0.52 e Å⁻³
180 parameters

Special details top

Refinement. Water molecule O—H bonds restrained to be approximately equal.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Zn1	0.77696 (3)	0.609668 (15)	0.23367 (2)	0.01838 (9)
S1	0.81536 (6)	0.72465 (3)	0.52650 (5)	0.01914 (12)
C1	0.9291 (2)	0.47924 (13)	0.5096 (2)	0.0177 (4)
C2	0.8397 (3)	0.38425 (14)	0.6454 (2)	0.0243 (4)
H2	0.8615	0.3449	0.7285	0.029*
C3	0.6764 (3)	0.40060 (15)	0.5389 (3)	0.0268 (5)
H3	0.5878	0.3722	0.5478	0.032*
C4	0.6501 (2)	0.46036 (15)	0.4197 (2)	0.0243 (4)
H4	0.5412	0.4735	0.3478	0.029*
C5	0.4422 (2)	0.53564 (13)	0.0071 (2)	0.0180 (4)
C6	0.1759 (2)	0.58714 (15)	−0.0698 (2)	0.0247 (4)
H6	0.0615	0.5802	−0.1296	0.030*
C7	0.2350 (3)	0.66300 (16)	0.0306 (2)	0.0274 (4)
H7	0.1626	0.7078	0.0381	0.033*
C8	0.4051 (3)	0.66992 (15)	0.1193 (2)	0.0261 (4)
H8	0.4480	0.7202	0.1882	0.031*
N1	0.77690 (19)	0.50046 (12)	0.40355 (18)	0.0195 (3)
N2	0.96733 (19)	0.42423 (12)	0.63088 (18)	0.0185 (3)
N3	0.5106 (2)	0.60557 (11)	0.10833 (19)	0.0210 (4)
N4	0.2798 (2)	0.52321 (12)	−0.08307 (18)	0.0203 (3)
O1	0.78154 (19)	0.72359 (10)	0.36342 (16)	0.0271 (3)
O2	0.81664 (19)	0.82843 (10)	0.56562 (16)	0.0263 (3)
O3	0.6819 (2)	0.67544 (12)	0.54284 (19)	0.0374 (4)
O4	0.97797 (19)	0.68377 (12)	0.62188 (17)	0.0337 (4)
O5	0.7510 (2)	0.55805 (14)	0.7998 (2)	0.0384 (4)
H5A	0.747 (3)	0.5945 (17)	0.738 (3)	0.034 (8)*
H5B	0.769 (4)	0.5931 (19)	0.867 (3)	0.046 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.01726 (14)	0.01966 (14)	0.01514 (13)	−0.00064 (8)	0.00468 (10)	0.00031 (8)
S1	0.0218 (2)	0.0193 (2)	0.0160 (2)	−0.00226 (18)	0.00831 (19)	−0.00235 (18)
C1	0.0188 (9)	0.0163 (9)	0.0171 (9)	0.0000 (7)	0.0073 (7)	−0.0026 (7)
C2	0.0248 (10)	0.0255 (11)	0.0250 (10)	−0.0019 (8)	0.0135 (9)	0.0039 (8)
C3	0.0202 (10)	0.0308 (12)	0.0317 (11)	−0.0050 (8)	0.0138 (9)	−0.0002 (9)
C4	0.0169 (9)	0.0268 (11)	0.0256 (10)	0.0000 (8)	0.0066 (8)	−0.0002 (8)
C5	0.0192 (9)	0.0183 (9)	0.0155 (9)	0.0007 (7)	0.0071 (7)	0.0018 (7)
C6	0.0184 (9)	0.0281 (11)	0.0252 (10)	0.0034 (8)	0.0079 (8)	0.0051 (9)
C7	0.0266 (10)	0.0267 (11)	0.0306 (11)	0.0079 (8)	0.0145 (9)	0.0026 (9)
C8	0.0304 (11)	0.0213 (10)	0.0254 (10)	0.0026 (8)	0.0116 (9)	−0.0033 (8)
N1	0.0160 (7)	0.0211 (8)	0.0185 (8)	0.0004 (6)	0.0053 (6)	0.0003 (7)
N2	0.0180 (8)	0.0199 (8)	0.0171 (8)	−0.0005 (6)	0.0075 (6)	−0.0003 (6)
N3	0.0203 (8)	0.0204 (9)	0.0195 (8)	0.0003 (6)	0.0066 (7)	−0.0006 (6)
N4	0.0180 (7)	0.0218 (8)	0.0189 (8)	−0.0007 (6)	0.0064 (6)	0.0013 (6)
O1	0.0408 (9)	0.0226 (8)	0.0170 (7)	0.0002 (6)	0.0124 (6)	−0.0035 (6)
O2	0.0393 (8)	0.0204 (7)	0.0207 (7)	−0.0009 (6)	0.0150 (6)	−0.0040 (6)
O3	0.0378 (9)	0.0417 (10)	0.0404 (9)	−0.0170 (7)	0.0245 (8)	−0.0086 (8)
O4	0.0314 (8)	0.0363 (9)	0.0263 (8)	0.0089 (7)	0.0067 (7)	−0.0002 (7)
O5	0.0487 (11)	0.0327 (10)	0.0320 (9)	−0.0069 (8)	0.0167 (8)	−0.0042 (8)

Geometric parameters (Å, º) top

Zn1—N1	2.2646 (16)	C3—C4	1.371 (3)
Zn1—N2ⁱ	2.1228 (15)	C3—H3	0.9300
Zn1—N3	2.1403 (17)	C4—N1	1.343 (3)
Zn1—N4ⁱⁱ	2.2852 (16)	C4—H4	0.9300
Zn1—O1	2.0302 (14)	C5—N3	1.331 (2)
Zn1—O2ⁱⁱⁱ	2.0371 (14)	C5—N4	1.332 (2)
S1—O4	1.4491 (15)	C5—C5ⁱⁱ	1.492 (4)
S1—O3	1.4547 (15)	C6—N4	1.341 (3)
S1—O1	1.4924 (14)	C6—C7	1.381 (3)
S1—O2	1.4996 (15)	C6—H6	0.9300
C1—N1	1.324 (2)	C7—C8	1.378 (3)
C1—N2	1.327 (2)	C7—H7	0.9300
C1—C1ⁱ	1.489 (4)	C8—N3	1.346 (3)
C2—N2	1.341 (3)	C8—H8	0.9300
C2—C3	1.382 (3)	O5—H5A	0.78 (2)
C2—H2	0.9300	O5—H5B	0.78 (2)

O1—Zn1—O2ⁱⁱⁱ	102.53 (6)	N1—C4—C3	121.99 (18)
O1—Zn1—N2ⁱ	94.20 (6)	N1—C4—H4	119.0
O2ⁱⁱⁱ—Zn1—N2ⁱ	93.77 (6)	C3—C4—H4	119.0
O1—Zn1—N3	94.66 (6)	N3—C5—N4	126.10 (17)
O2ⁱⁱⁱ—Zn1—N3	96.09 (6)	N3—C5—C5ⁱⁱ	117.1 (2)
N2ⁱ—Zn1—N3	165.00 (6)	N4—C5—C5ⁱⁱ	116.8 (2)
O1—Zn1—N1	94.05 (6)	N4—C6—C7	121.50 (18)
O2ⁱⁱⁱ—Zn1—N1	160.92 (6)	N4—C6—H6	119.2
N2ⁱ—Zn1—N1	75.46 (6)	C7—C6—H6	119.2
N3—Zn1—N1	91.85 (6)	C8—C7—C6	117.60 (18)
O1—Zn1—N4ⁱⁱ	168.69 (6)	C8—C7—H7	121.2
O2ⁱⁱⁱ—Zn1—N4ⁱⁱ	83.58 (6)	C6—C7—H7	121.2
N2ⁱ—Zn1—N4ⁱⁱ	94.89 (6)	N3—C8—C7	121.46 (19)
N3—Zn1—N4ⁱⁱ	75.07 (6)	N3—C8—H8	119.3
N1—Zn1—N4ⁱⁱ	81.74 (6)	C7—C8—H8	119.3
O4—S1—O3	112.49 (10)	C1—N1—C4	116.24 (17)
O4—S1—O1	110.24 (9)	C1—N1—Zn1	112.75 (12)
O3—S1—O1	109.82 (9)	C4—N1—Zn1	130.81 (13)
O4—S1—O2	109.10 (9)	C1—N2—C2	116.91 (16)
O3—S1—O2	109.85 (9)	C1—N2—Zn1ⁱ	117.30 (12)
O1—S1—O2	105.07 (8)	C2—N2—Zn1ⁱ	125.12 (14)
N1—C1—N2	126.29 (17)	C5—N3—C8	116.61 (17)
N1—C1—C1ⁱ	116.8 (2)	C5—N3—Zn1	117.85 (13)
N2—C1—C1ⁱ	117.0 (2)	C8—N3—Zn1	125.50 (14)
N2—C2—C3	121.07 (19)	C5—N4—C6	116.72 (17)
N2—C2—H2	119.5	C5—N4—Zn1ⁱⁱ	113.14 (12)
C3—C2—H2	119.5	C6—N4—Zn1ⁱⁱ	130.12 (14)
C4—C3—C2	117.47 (18)	S1—O1—Zn1	128.37 (9)
C4—C3—H3	121.3	S1—O2—Zn1^iv	129.47 (9)
C2—C3—H3	121.3	H5A—O5—H5B	100 (3)

N2—C2—C3—C4	−1.1 (3)	C7—C8—N3—C5	0.4 (3)
C2—C3—C4—N1	1.4 (3)	C7—C8—N3—Zn1	178.11 (15)
N4—C6—C7—C8	−1.2 (3)	O1—Zn1—N3—C5	−176.93 (14)
C6—C7—C8—N3	0.4 (3)	O2ⁱⁱⁱ—Zn1—N3—C5	79.91 (14)
N2—C1—N1—C4	−1.5 (3)	N2ⁱ—Zn1—N3—C5	−50.9 (3)
C1ⁱ—C1—N1—C4	178.1 (2)	N1—Zn1—N3—C5	−82.71 (14)
N2—C1—N1—Zn1	173.85 (15)	N4ⁱⁱ—Zn1—N3—C5	−1.76 (13)
C1ⁱ—C1—N1—Zn1	−6.5 (3)	O1—Zn1—N3—C8	5.40 (17)
C3—C4—N1—C1	−0.2 (3)	O2ⁱⁱⁱ—Zn1—N3—C8	−97.75 (17)
C3—C4—N1—Zn1	−174.55 (15)	N2ⁱ—Zn1—N3—C8	131.4 (2)
O1—Zn1—N1—C1	−85.87 (13)	N1—Zn1—N3—C8	99.63 (17)
O2ⁱⁱⁱ—Zn1—N1—C1	64.6 (2)	N4ⁱⁱ—Zn1—N3—C8	−179.43 (18)
N2ⁱ—Zn1—N1—C1	7.42 (12)	N3—C5—N4—C6	−0.3 (3)
N3—Zn1—N1—C1	179.32 (13)	C5ⁱⁱ—C5—N4—C6	179.8 (2)
N4ⁱⁱ—Zn1—N1—C1	104.70 (13)	N3—C5—N4—Zn1ⁱⁱ	−178.55 (15)
O1—Zn1—N1—C4	88.67 (18)	C5ⁱⁱ—C5—N4—Zn1ⁱⁱ	1.5 (2)
O2ⁱⁱⁱ—Zn1—N1—C4	−120.8 (2)	C7—C6—N4—C5	1.1 (3)
N2ⁱ—Zn1—N1—C4	−178.04 (18)	C7—C6—N4—Zn1ⁱⁱ	179.05 (15)
N3—Zn1—N1—C4	−6.14 (18)	O4—S1—O1—Zn1	57.96 (14)
N4ⁱⁱ—Zn1—N1—C4	−80.76 (18)	O3—S1—O1—Zn1	−66.53 (14)
N1—C1—N2—C2	1.8 (3)	O2—S1—O1—Zn1	175.38 (10)
C1ⁱ—C1—N2—C2	−177.8 (2)	O2ⁱⁱⁱ—Zn1—O1—S1	−158.01 (11)
N1—C1—N2—Zn1ⁱ	172.93 (15)	N2ⁱ—Zn1—O1—S1	−63.20 (12)
C1ⁱ—C1—N2—Zn1ⁱ	−6.7 (3)	N3—Zn1—O1—S1	104.68 (12)
C3—C2—N2—C1	−0.4 (3)	N1—Zn1—O1—S1	12.49 (12)
C3—C2—N2—Zn1ⁱ	−170.74 (15)	N4ⁱⁱ—Zn1—O1—S1	80.2 (3)
N4—C5—N3—C8	−0.5 (3)	O4—S1—O2—Zn1^iv	−84.54 (13)
C5ⁱⁱ—C5—N3—C8	179.5 (2)	O3—S1—O2—Zn1^iv	39.20 (15)
N4—C5—N3—Zn1	−178.36 (14)	O1—S1—O2—Zn1^iv	157.27 (10)
C5ⁱⁱ—C5—N3—Zn1	1.6 (3)

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z; (iii) x, −y+3/2, z−1/2; (iv) x, −y+3/2, z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O3	0.78 (2)	2.07 (2)	2.838 (3)	166 (3)
O5—H5B···O2^iv	0.78 (2)	2.11 (2)	2.883 (2)	173 (3)

Symmetry code: (iv) x, −y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formula	[Zn(SO₄)(C₈H₆N₄)]·H₂O
M_r	337.61
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	294
a, b, c (Å)	8.9935 (3), 13.9783 (5), 9.8459 (4)
β (°)	117.007 (1)
V (Å³)	1102.79 (7)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	2.44
Crystal size (mm)	0.20 × 0.15 × 0.08

Data collection
Diffractometer	Bruker SMART APEX CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.874, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	12167, 2254, 2087
R_int	0.030
(sin θ/λ)_max (Å⁻¹)	0.625

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.023, 0.063, 1.05
No. of reflections	2254
No. of parameters	180
No. of restraints	1
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.40, −0.52

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 1999), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Zn1—N1	2.2646 (16)	Zn1—N4ⁱⁱ	2.2852 (16)
Zn1—N2ⁱ	2.1228 (15)	Zn1—O1	2.0302 (14)
Zn1—N3	2.1403 (17)	Zn1—O2ⁱⁱⁱ	2.0371 (14)

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z; (iii) x, −y+3/2, z−1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O3	0.78 (2)	2.07 (2)	2.838 (3)	166 (3)
O5—H5B···O2^iv	0.78 (2)	2.11 (2)	2.883 (2)	173 (3)

Symmetry code: (iv) x, −y+3/2, z+1/2.

Acknowledgements

Financial support from the National Science Foundation, awards CHE-0714555 and CHE-0714439, is gratefully acknowledged.

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
De Munno, G. & Julve, M. (1994). Acta Cryst. C50, 1034–1037. CSD CrossRef CAS Web of Science IUCr Journals Google Scholar
De Munno, G., Ruiz, R., Lloret, F., Faus, J., Sessoli, R. & Julve, M. (1995). Inorg. Chem. 34, 408–411. CSD CrossRef CAS Web of Science Google Scholar
Kawata, S., Kitagawa, S., Enomoto, M., Kumagai, H. & Katada, M. (1998). Inorg. Chim. Acta, 283, 80–90. Web of Science CSD CrossRef CAS Google Scholar
Marshall, S. R., Incarvito, C. D., Manson, J. L., Rheingold, A. L. & Miller, J. S. (2000). Inorg. Chem. 39, 1969–1973. Web of Science CSD CrossRef PubMed CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Wang, C.-C., Kuo, C.-T., Yang, J.-C., Lee, G.-H., Shih, W.-J. & Sheu, H.-S. (2007). Cryst. Growth Des. 7, 1476–1482. Web of Science CSD CrossRef CAS Google Scholar

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