Poly[tetra­aqua­bis­(μ3-benzene-1,3-di­carboxyl­ato-κ3O:O′:O′′)bis­(μ2-benzene-1,3-dicarboxyl­ato-κ3O,O′:O′′)[μ2-1,4-bis­(1,2,4-triazol-1-yl)butane-κ2N:N′]tetra­zinc(II)]

Fu, G.-H.

doi:10.1107/S1600536810051433

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 1| January 2011| Page m73

https://doi.org/10.1107/S1600536810051433

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Poly[tetraaquabis(μ₃-benzene-1,3-dicarboxylato-κ³O:O′:O′′)bis(μ₂-benzene-1,3-dicarboxylato-κ³O,O′:O′′)[μ₂-1,4-bis(1,2,4-triazol-1-yl)butane-κ²N:N′]tetrazinc(II)]

Gui-Hong Fu ^a ^*

^aLiaohe Institute of Petroleum Technology, People's Republic of China
^*Correspondence e-mail: fugh_2010@yahoo.cn

(Received 24 November 2010; accepted 8 December 2010; online 15 December 2010)

In the crystal structure of the title compound, [Zn₄(C₈H₄O₄)₄(C₈H₁₂N₆)(H₂O)₄]_n, one Zn^II atom is four-coordinated in a slightly distorted tetrahedral geometry by two O atoms from benzene-1,3-dicarboxylate (BDC) ligands, one N atom from a 1,4-bis(1,2,4-triazol-1-yl)butane (BTB) ligand and one water molecule, while a second Zn^II atom is five-coordinated in a distorted square-pyramidal geometry bridged by four O atoms from BDC ligands and one water molecule. The Zn^II atoms are connected by the benzene-1,3-dicarboxylate anions and the nitrogen ligand into layers parallel to the ac plane. The asymmetric unit consits of two crystallographically independent Zn^II cations, two BDC anions and two water molecules in general positions, as well as one-half of the BTB ligand that is completed by inversion symmetry.

Related literature

For related structures, see: Liu et al. (2009 ); Wang et al. (2009 ).

Experimental

Crystal data

[Zn₄(C₈H₄O₄)₄(C₈H₁₂N₆)(H₂O)₄]
M_r = 1182.23
Monoclinic, P 2₁ /c
a = 10.064 (2) Å
b = 21.147 (4) Å
c = 10.237 (2) Å
β = 91.76 (3)°
V = 2177.7 (7) Å³
Z = 2
Mo Kα radiation
μ = 2.27 mm⁻¹
T = 293 K
0.26 × 0.24 × 0.23 mm

Data collection

Bruker APEX CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.902, T_max = 0.918
16853 measured reflections
3819 independent reflections
3381 reflections with I > 2σ(I)
R_int = 0.032

Refinement

R[F² > 2σ(F²)] = 0.024
wR(F²) = 0.058
S = 1.04
3819 reflections
316 parameters
H-atom parameters constrained
Δρ_max = 0.30 e Å⁻³
Δρ_min = −0.25 e Å⁻³

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: SHELXTL-Plus (Sheldrick, 2008); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810051433/nc2208sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810051433/nc2208Isup2.hkl

checkCIF report

Comment top

Investigations on metal carboxylate coordination polymers have become of increasing interest in the past few years. As a part of our ongoing investigations in this field (Liu et al. 2009; Wang et al. 2009), we report here the crystal structure of the title compound. Zn1 ion is surrounded by two oxygen atoms from BDC ligands, one nitrogen atom from BTB ligand and one aqua ligand. Zn2 atom is coordinated to four oxygen atoms from BDC ligands and one aqua ligand (Fig 1). The zinc atoms are linked by the anions into layers parallel to the crystallographic ac plane.

Related literature top

For related structures, see: Liu et al. (2009); Wang et al. (2009).

Experimental top

The hydrothermal reaction of ZnCl₂ (0.041 g, 0.3 mmol), 1,4-Bis(1,2,4-triazol-1-yl)butane (btb) (0.078 g, 0.4 mmol) and water (15.0 ml) was carried out at 423 K for 3 d. After cooling to room temperature at a rate of 5 K h^-1, block-shaped colorless crystals of the title compound suitable for X-ray analysis were obtained.

Structure description top

For related structures, see: Liu et al. (2009); Wang et al. (2009).

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: SHELXTL-Plus (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

Fig. 1. Crystal structure of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level. Symmetry code: i = x,y,z - 1, ii = x - 1, y, z, iii = -x + 1, - y, - z

Poly[tetraaquabis(µ₃-benzene-1,3-dicarboxylato- κ³O:O':O'')bis(µ₂-benzene-1,3-dicarboxylato- κ³O,O':O'')[µ₂–1,4-bis(1,2,4-triazol-1- yl)butane-κ²N:N']tetrazinc(II)] top

Crystal data top

[Zn₄(C₈H₄O₄)₄(C₈H₁₂N₆)(H₂O)₄]	F(000) = 1196
M_r = 1182.23	D_x = 1.803 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 16853 reflections
a = 10.064 (2) Å	θ = 3.0–25.0°
b = 21.147 (4) Å	µ = 2.27 mm⁻¹
c = 10.237 (2) Å	T = 293 K
β = 91.76 (3)°	Block, colourless
V = 2177.7 (7) Å³	0.26 × 0.24 × 0.23 mm
Z = 2

Data collection top

Bruker APEX CCD area-detector diffractometer	3819 independent reflections
Radiation source: fine-focus sealed tube	3381 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
ω scans	θ_max = 25.0°, θ_min = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
T_min = 0.902, T_max = 0.918	k = −25→25
16853 measured reflections	l = −12→11

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.058	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0273P)² + 1.178P] where P = (F_o² + 2F_c²)/3
3819 reflections	(Δ/σ)_max < 0.001
316 parameters	Δρ_max = 0.30 e Å⁻³
0 restraints	Δρ_min = −0.25 e Å⁻³

Crystal data top

[Zn₄(C₈H₄O₄)₄(C₈H₁₂N₆)(H₂O)₄]	V = 2177.7 (7) Å³
M_r = 1182.23	Z = 2
Monoclinic, P2₁/c	Mo Kα radiation
a = 10.064 (2) Å	µ = 2.27 mm⁻¹
b = 21.147 (4) Å	T = 293 K
c = 10.237 (2) Å	0.26 × 0.24 × 0.23 mm
β = 91.76 (3)°

Data collection top

Bruker APEX CCD area-detector diffractometer	3819 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3381 reflections with I > 2σ(I)
T_min = 0.902, T_max = 0.918	R_int = 0.032
16853 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	0 restraints
wR(F²) = 0.058	H-atom parameters constrained
S = 1.04	Δρ_max = 0.30 e Å⁻³
3819 reflections	Δρ_min = −0.25 e Å⁻³
316 parameters

Special details top

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.

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

	x	y	z	U_iso*/U_eq
Zn1	−0.06578 (2)	0.089944 (12)	−0.04961 (2)	0.02203 (8)
Zn2	0.01752 (2)	0.195761 (12)	0.28205 (2)	0.02292 (8)
C1	0.4953 (2)	0.19260 (10)	0.3569 (2)	0.0232 (5)
H1A	0.4831	0.1917	0.2665	0.028*
C2	0.3852 (2)	0.19388 (11)	0.4356 (2)	0.0253 (5)
C3	0.4046 (2)	0.19304 (12)	0.5709 (2)	0.0311 (5)
H3A	0.3318	0.1943	0.6246	0.037*
C4	0.5317 (2)	0.19028 (12)	0.6257 (2)	0.0341 (6)
H4A	0.5437	0.1876	0.7159	0.041*
C5	0.6411 (2)	0.19145 (11)	0.5471 (2)	0.0282 (5)
H5A	0.7265	0.1914	0.5846	0.034*
C6	0.6230 (2)	0.19265 (10)	0.4115 (2)	0.0220 (4)
C7	0.7386 (2)	0.19342 (10)	0.3224 (2)	0.0241 (5)
C8	0.2511 (2)	0.19557 (11)	0.3714 (2)	0.0277 (5)
C9	−0.1669 (2)	0.04379 (11)	0.5724 (2)	0.0256 (5)
C10	−0.2664 (3)	−0.00116 (13)	0.5638 (2)	0.0438 (7)
H10A	−0.3042	−0.0163	0.6394	0.053*
C11	−0.3100 (3)	−0.02387 (15)	0.4430 (2)	0.0545 (9)
H11A	−0.3782	−0.0535	0.4374	0.065*
C12	−0.2519 (3)	−0.00223 (13)	0.3307 (2)	0.0418 (7)
H12A	−0.2816	−0.0174	0.2496	0.050*
C13	−0.1500 (2)	0.04180 (10)	0.3378 (2)	0.0236 (5)
C14	−0.1084 (2)	0.06503 (10)	0.4595 (2)	0.0229 (5)
H14A	−0.0408	0.0950	0.4652	0.027*
C15	−0.1227 (2)	0.07043 (11)	0.7024 (2)	0.0245 (5)
C16	−0.0893 (2)	0.06554 (10)	0.21533 (19)	0.0210 (5)
C17	0.2212 (2)	0.08641 (11)	0.0369 (2)	0.0271 (5)
H17A	0.2034	0.0636	0.1120	0.032*
C18	0.2031 (3)	0.13749 (13)	−0.1382 (2)	0.0386 (6)
H18A	0.1651	0.1576	−0.2110	0.046*
C19	0.4709 (3)	0.08703 (13)	0.0581 (3)	0.0397 (6)
H19A	0.4611	0.0771	0.1498	0.048*
H19B	0.5284	0.1237	0.0527	0.048*
C20	0.5359 (2)	0.03118 (12)	−0.0093 (3)	0.0378 (6)
H20A	0.5394	0.0400	−0.1021	0.045*
H20B	0.6266	0.0270	0.0244	0.045*
N1	0.13007 (18)	0.10764 (9)	−0.04798 (17)	0.0252 (4)
N2	0.34087 (19)	0.10224 (9)	−0.00052 (18)	0.0295 (4)
N3	0.3313 (2)	0.13562 (11)	−0.1145 (2)	0.0420 (5)
O1	0.84932 (14)	0.21495 (8)	0.37012 (15)	0.0288 (4)
O2	0.72171 (16)	0.17320 (9)	0.20969 (15)	0.0329 (4)
O3	0.23743 (16)	0.18834 (9)	0.25146 (16)	0.0396 (4)
O4	0.14763 (15)	0.20414 (9)	0.43934 (16)	0.0367 (4)
O5	−0.00281 (15)	0.10856 (7)	0.22114 (14)	0.0259 (3)
O6	−0.12568 (16)	0.04097 (7)	0.10727 (13)	0.0279 (4)
O7	−0.14620 (17)	0.03846 (8)	0.80488 (13)	0.0305 (4)
O8	−0.06492 (18)	0.12246 (8)	0.70924 (14)	0.0354 (4)
O9	0.00911 (17)	0.26150 (8)	0.14493 (15)	0.0359 (4)
H1	0.0695	0.2706	0.0918	0.054*
H2	−0.0157	0.2994	0.1567	0.054*
O10	−0.18152 (16)	0.16534 (8)	−0.02552 (14)	0.0314 (4)
H3	−0.2116	0.1731	0.0495	0.047*
H4	−0.1626	0.2010	−0.0583	0.047*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.02386 (14)	0.02685 (15)	0.01542 (13)	−0.00144 (10)	0.00116 (10)	−0.00010 (10)
Zn2	0.01664 (13)	0.02776 (15)	0.02441 (14)	−0.00191 (10)	0.00121 (10)	−0.00385 (10)
C1	0.0200 (11)	0.0293 (12)	0.0204 (10)	−0.0010 (9)	0.0015 (9)	−0.0030 (9)
C2	0.0177 (11)	0.0307 (12)	0.0276 (11)	−0.0024 (9)	0.0035 (9)	−0.0052 (9)
C3	0.0219 (12)	0.0462 (15)	0.0256 (11)	−0.0014 (10)	0.0082 (10)	−0.0025 (10)
C4	0.0321 (14)	0.0491 (16)	0.0214 (11)	−0.0018 (11)	0.0032 (10)	−0.0020 (11)
C5	0.0206 (11)	0.0378 (14)	0.0257 (11)	−0.0010 (10)	−0.0043 (9)	0.0002 (10)
C6	0.0162 (11)	0.0255 (11)	0.0242 (10)	0.0007 (9)	0.0011 (9)	−0.0022 (9)
C7	0.0172 (11)	0.0265 (12)	0.0287 (12)	0.0028 (9)	0.0043 (9)	0.0008 (9)
C8	0.0216 (12)	0.0290 (12)	0.0326 (12)	−0.0034 (9)	0.0037 (10)	−0.0055 (10)
C9	0.0348 (13)	0.0252 (12)	0.0169 (10)	0.0013 (10)	0.0008 (9)	0.0025 (9)
C10	0.0604 (18)	0.0481 (17)	0.0232 (12)	−0.0226 (14)	0.0063 (12)	0.0051 (11)
C11	0.073 (2)	0.061 (2)	0.0303 (14)	−0.0432 (17)	0.0038 (14)	0.0007 (13)
C12	0.0608 (19)	0.0440 (16)	0.0202 (11)	−0.0227 (14)	−0.0031 (12)	−0.0022 (11)
C13	0.0300 (12)	0.0230 (11)	0.0177 (10)	−0.0008 (9)	−0.0003 (9)	0.0008 (8)
C14	0.0271 (12)	0.0202 (11)	0.0212 (10)	−0.0001 (9)	−0.0013 (9)	0.0016 (8)
C15	0.0263 (12)	0.0285 (12)	0.0186 (10)	0.0045 (10)	0.0011 (9)	0.0022 (9)
C16	0.0233 (11)	0.0222 (11)	0.0175 (10)	0.0037 (9)	0.0000 (9)	−0.0008 (8)
C17	0.0276 (12)	0.0309 (13)	0.0229 (11)	0.0015 (10)	0.0036 (10)	−0.0008 (9)
C18	0.0321 (14)	0.0472 (16)	0.0366 (13)	0.0027 (12)	0.0046 (11)	0.0172 (12)
C19	0.0266 (13)	0.0482 (16)	0.0438 (14)	−0.0005 (11)	−0.0074 (11)	−0.0100 (12)
C20	0.0206 (12)	0.0478 (16)	0.0448 (14)	0.0052 (11)	−0.0017 (11)	−0.0019 (12)
N1	0.0263 (10)	0.0276 (10)	0.0219 (9)	0.0026 (8)	0.0041 (8)	0.0005 (8)
N2	0.0267 (11)	0.0316 (11)	0.0303 (10)	0.0020 (8)	0.0010 (8)	−0.0033 (8)
N3	0.0323 (12)	0.0508 (14)	0.0431 (12)	−0.0025 (10)	0.0059 (10)	0.0154 (11)
O1	0.0162 (8)	0.0346 (9)	0.0360 (9)	−0.0024 (7)	0.0061 (7)	−0.0108 (7)
O2	0.0227 (8)	0.0531 (11)	0.0230 (8)	0.0011 (8)	0.0035 (7)	−0.0060 (7)
O3	0.0217 (9)	0.0667 (13)	0.0304 (9)	−0.0031 (8)	−0.0020 (7)	−0.0066 (8)
O4	0.0152 (8)	0.0603 (12)	0.0349 (9)	−0.0010 (8)	0.0037 (7)	−0.0107 (8)
O5	0.0269 (8)	0.0254 (8)	0.0258 (8)	−0.0033 (7)	0.0059 (7)	−0.0051 (6)
O6	0.0372 (9)	0.0319 (9)	0.0144 (7)	−0.0065 (7)	−0.0014 (6)	−0.0011 (6)
O7	0.0453 (10)	0.0317 (9)	0.0146 (7)	−0.0039 (8)	0.0007 (7)	0.0019 (6)
O8	0.0494 (11)	0.0335 (10)	0.0229 (8)	−0.0128 (8)	−0.0026 (7)	−0.0005 (7)
O9	0.0403 (10)	0.0334 (9)	0.0349 (9)	0.0056 (8)	0.0141 (8)	0.0049 (7)
O10	0.0408 (10)	0.0304 (9)	0.0236 (8)	0.0054 (7)	0.0105 (7)	0.0024 (7)

Geometric parameters (Å, º) top

Zn1—O10	1.9943 (16)	C11—C12	1.384 (3)
Zn1—O7ⁱ	1.9963 (16)	C11—H11A	0.9300
Zn1—N1	2.0058 (19)	C12—C13	1.385 (3)
Zn1—O6	2.0185 (15)	C12—H12A	0.9300
Zn2—O5	1.9553 (16)	C13—C14	1.392 (3)
Zn2—O9	1.9757 (16)	C13—C16	1.498 (3)
Zn2—O1ⁱⁱ	1.9840 (15)	C14—H14A	0.9300
Zn2—O4	2.0517 (18)	C15—O8	1.245 (3)
Zn2—O3	2.2503 (17)	C15—O7	1.277 (3)
Zn2—C8	2.496 (2)	C16—O5	1.260 (3)
C1—C6	1.386 (3)	C16—O6	1.266 (2)
C1—C2	1.390 (3)	C17—N2	1.318 (3)
C1—H1A	0.9300	C17—N1	1.322 (3)
C2—C3	1.393 (3)	C17—H17A	0.9300
C2—C8	1.484 (3)	C18—N3	1.306 (3)
C3—C4	1.382 (3)	C18—N1	1.354 (3)
C3—H3A	0.9300	C18—H18A	0.9300
C4—C5	1.384 (3)	C19—N2	1.459 (3)
C4—H4A	0.9300	C19—C20	1.526 (3)
C5—C6	1.395 (3)	C19—H19A	0.9700
C5—H5A	0.9300	C19—H19B	0.9700
C6—C7	1.500 (3)	C20—C20ⁱⁱⁱ	1.519 (5)
C7—O2	1.238 (3)	C20—H20A	0.9700
C7—O1	1.286 (3)	C20—H20B	0.9700
C8—O3	1.241 (3)	N2—N3	1.365 (3)
C8—O4	1.282 (3)	O1—Zn2^iv	1.9840 (15)
C9—C10	1.381 (3)	O7—Zn1^v	1.9963 (16)
C9—C14	1.388 (3)	O9—H1	0.8500
C9—C15	1.500 (3)	O9—H2	0.8500
C10—C11	1.385 (4)	O10—H3	0.8501
C10—H10A	0.9300	O10—H4	0.8500

O10—Zn1—O7ⁱ	107.66 (7)	C12—C11—H11A	120.1
O10—Zn1—N1	115.30 (7)	C10—C11—H11A	120.1
O7ⁱ—Zn1—N1	118.93 (7)	C11—C12—C13	120.7 (2)
O10—Zn1—O6	97.01 (7)	C11—C12—H12A	119.7
O7ⁱ—Zn1—O6	100.94 (6)	C13—C12—H12A	119.7
N1—Zn1—O6	113.98 (7)	C12—C13—C14	119.1 (2)
O5—Zn2—O9	115.80 (7)	C12—C13—C16	120.12 (19)
O5—Zn2—O1ⁱⁱ	104.80 (6)	C14—C13—C16	120.8 (2)
O9—Zn2—O1ⁱⁱ	99.23 (7)	C9—C14—C13	120.5 (2)
O5—Zn2—O4	112.94 (7)	C9—C14—H14A	119.8
O9—Zn2—O4	120.61 (8)	C13—C14—H14A	119.8
O1ⁱⁱ—Zn2—O4	99.13 (7)	O8—C15—O7	121.3 (2)
O5—Zn2—O3	89.06 (7)	O8—C15—C9	120.48 (19)
O9—Zn2—O3	88.34 (7)	O7—C15—C9	118.2 (2)
O1ⁱⁱ—Zn2—O3	159.06 (6)	O5—C16—O6	121.23 (18)
O4—Zn2—O3	60.56 (6)	O5—C16—C13	120.12 (18)
O5—Zn2—C8	101.74 (7)	O6—C16—C13	118.64 (19)
O9—Zn2—C8	106.32 (8)	N2—C17—N1	110.2 (2)
O1ⁱⁱ—Zn2—C8	129.85 (7)	N2—C17—H17A	124.9
O4—Zn2—C8	30.83 (7)	N1—C17—H17A	124.9
O3—Zn2—C8	29.74 (6)	N3—C18—N1	114.4 (2)
C6—C1—C2	120.77 (19)	N3—C18—H18A	122.8
C6—C1—H1A	119.6	N1—C18—H18A	122.8
C2—C1—H1A	119.6	N2—C19—C20	112.1 (2)
C1—C2—C3	119.1 (2)	N2—C19—H19A	109.2
C1—C2—C8	118.31 (19)	C20—C19—H19A	109.2
C3—C2—C8	122.60 (19)	N2—C19—H19B	109.2
C4—C3—C2	120.3 (2)	C20—C19—H19B	109.2
C4—C3—H3A	119.9	H19A—C19—H19B	107.9
C2—C3—H3A	119.9	C20ⁱⁱⁱ—C20—C19	113.8 (3)
C3—C4—C5	120.4 (2)	C20ⁱⁱⁱ—C20—H20A	108.8
C3—C4—H4A	119.8	C19—C20—H20A	108.8
C5—C4—H4A	119.8	C20ⁱⁱⁱ—C20—H20B	108.8
C4—C5—C6	119.7 (2)	C19—C20—H20B	108.8
C4—C5—H5A	120.1	H20A—C20—H20B	107.7
C6—C5—H5A	120.1	C17—N1—C18	103.10 (19)
C1—C6—C5	119.57 (19)	C17—N1—Zn1	127.13 (15)
C1—C6—C7	118.78 (19)	C18—N1—Zn1	129.41 (17)
C5—C6—C7	121.6 (2)	C17—N2—N3	109.8 (2)
O2—C7—O1	124.67 (19)	C17—N2—C19	129.9 (2)
O2—C7—C6	118.4 (2)	N3—N2—C19	120.3 (2)
O1—C7—C6	116.89 (19)	C18—N3—N2	102.60 (19)
O3—C8—O4	119.1 (2)	C7—O1—Zn2^iv	119.77 (13)
O3—C8—C2	120.46 (19)	C8—O3—Zn2	86.17 (13)
O4—C8—C2	120.4 (2)	C8—O4—Zn2	94.10 (14)
O3—C8—Zn2	64.09 (13)	C16—O5—Zn2	139.61 (14)
O4—C8—Zn2	55.07 (11)	C16—O6—Zn1	113.53 (14)
C2—C8—Zn2	175.04 (16)	C15—O7—Zn1^v	104.09 (14)
C10—C9—C14	119.7 (2)	Zn2—O9—H1	126.8
C10—C9—C15	120.7 (2)	Zn2—O9—H2	124.8
C14—C9—C15	119.7 (2)	H1—O9—H2	95.5
C9—C10—C11	120.3 (2)	Zn1—O10—H3	119.4
C9—C10—H10A	119.8	Zn1—O10—H4	121.5
C11—C10—H10A	119.8	H3—O10—H4	106.0
C12—C11—C10	119.8 (2)

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

Experimental details

Crystal data
Chemical formula	[Zn₄(C₈H₄O₄)₄(C₈H₁₂N₆)(H₂O)₄]
M_r	1182.23
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	10.064 (2), 21.147 (4), 10.237 (2)
β (°)	91.76 (3)
V (Å³)	2177.7 (7)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.27
Crystal size (mm)	0.26 × 0.24 × 0.23

Data collection
Diffractometer	Bruker APEX CCD area-detector
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.902, 0.918
No. of measured, independent and observed [I > 2σ(I)] reflections	16853, 3819, 3381
R_int	0.032
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.024, 0.058, 1.04
No. of reflections	3819
No. of parameters	316
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.30, −0.25

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL-Plus (Sheldrick, 2008).

Acknowledgements

This work was supported financially by the National Natural Science Foundation of China (No. 20701006).

References

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