Literature DB >> 21202206

catena-Poly[[tetra-aqua-(μ-4,4'-bipyridine-κN:N')zinc(II)] fumarate tetra-hydrate].

Yong Tian, Ya-Pan Wu, Dong-Sheng Li, Hui Wang, Ji-Wu Wang.

Abstract

In the title compound, {[Zn(C(10)H(8)N(2))(H(2)O)(4)](C(4)H(2)O(4))·4H(2)O}(n), the Zn(II) atom is coordinated by two N atoms from two μ-4,4'-bipyridine ligands and four water mol-ecules in a distorted octa-hedral geometry. The coordination unit is extended through the Zn-N bond, leading to a one-dimensional cationic chain. A twofold rotation axis passes through the Zn atom and along the axis of the 4,4'-bipyridine ligand. Each uncoordinated water mol-ecule acts as both hydrogen-bond donor and acceptor. A three-dimensional network is constructed through hydrogen bonds involving water mol-ecules and fumarate dianions.

Entities: CellLine Chemical Disease Species

Year: 2008 PMID： 21202206 PMCID： PMC2961133 DOI： 10.1107/S1600536808009227

Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN： 1600-5368

Related literature

For related literature, see: Lu et al. (2006 ▶); Moulton & Zaworotko (2001 ▶); Nordell et al. (2003 ▶); Wagner et al. (2002 ▶); Wen et al. (2005 ▶); Yaghi et al. (1997 ▶); Zaworotko (2001 ▶); Zhou et al. (2007 ▶).

Experimental

Crystal data

[Zn(C10H8N2)(H2O)4](C4H2O4)·4H2O M = 479.74 Monoclinic, a = 17.094 (5) Å b = 11.394 (3) Å c = 13.082 (6) Å β = 126.652 (2)° V = 2044.3 (12) Å3 Z = 4 Mo Kα radiation μ = 1.26 mm−1 T = 293 (2) K 0.39 × 0.28 × 0.26 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.626, T max = 0.712 7538 measured reflections 1907 independent reflections 1724 reflections with I > 2σ(I) R int = 0.051

Refinement

R[F 2 > 2σ(F 2)] = 0.040 wR(F 2) = 0.112 S = 1.09 1907 reflections 134 parameters H-atom parameters constrained Δρmax = 0.98 e Å−3 Δρmin = −0.86 e Å−3 Data collection: APEX2 (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 (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808009227/hy2122sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808009227/hy2122Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Zn(C₁₀H₈N₂)(H₂O)₄](C₄H₂O₄)·4H₂O	F₀₀₀ = 1000
M_r = 479.74	D_x = 1.559 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3920 reflections
a = 17.094 (5) Å	θ = 2.3–28.2º
b = 11.394 (3) Å	µ = 1.27 mm⁻¹
c = 13.082 (6) Å	T = 293 (2) K
β = 126.652 (2)º	Block, colorless
V = 2044.3 (12) Å³	0.39 × 0.28 × 0.26 mm
Z = 4

Bruker SMART APEXII CCD area-detector diffractometer	1907 independent reflections
Radiation source: fine-focus sealed tube	1724 reflections with I > 2σ(I)
Monochromator: graphite	R_int = 0.051
T = 293(2) K	θ_max = 25.5º
φ and ω scans	θ_min = 2.3º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	h = −20→20
T_min = 0.626, T_max = 0.712	k = −13→13
7538 measured reflections	l = −15→15

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.040	w = 1/[σ²(F_o²) + (0.0789P)² + 0.2551P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.112	(Δ/σ)_max < 0.001
S = 1.09	Δρ_max = 0.99 e Å⁻³
1907 reflections	Δρ_min = −0.86 e Å⁻³
134 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008)
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0
Secondary atom site location: difference Fourier map

	x	y	z	U_iso*/U_eq
Zn1	0.5000	0.27603 (3)	0.7500	0.02705 (18)
O1	0.41826 (14)	0.27340 (13)	0.54278 (17)	0.0358 (4)
H1W	0.3814	0.2172	0.5259	0.054*
H2W	0.3864	0.3328	0.5041	0.054*
O2	0.36784 (13)	0.27446 (13)	0.72328 (17)	0.0358 (4)
H3W	0.3232	0.3120	0.6610	0.054*
H4W	0.3621	0.2706	0.7812	0.054*
O3	0.21520 (12)	0.40439 (15)	0.53213 (15)	0.0396 (4)
H5W	0.2070	0.4658	0.5581	0.059*
H6W	0.2331	0.4167	0.4872	0.059*
O4	0.29343 (13)	0.53785 (16)	0.89255 (16)	0.0454 (5)
H7W	0.3041	0.4667	0.8933	0.068*
H8W	0.2635	0.5646	0.8191	0.068*
O5	0.19945 (14)	0.59997 (17)	0.63613 (17)	0.0437 (4)
O6	0.17990 (18)	0.79445 (17)	0.6206 (2)	0.0499 (5)
N1	0.5000	0.4644 (2)	0.7500	0.0305 (6)
N2	0.5000	1.0888 (2)	0.7500	0.0281 (6)
C1	0.47776 (19)	0.5262 (2)	0.8170 (2)	0.0375 (6)
H1A	0.4613	0.4854	0.8633	0.045*
C2	0.47816 (19)	0.6469 (2)	0.8206 (2)	0.0352 (5)
H2A	0.4638	0.6856	0.8702	0.042*
C3	0.5000	0.7114 (3)	0.7500	0.0288 (7)
C4	0.5000	0.8413 (3)	0.7500	0.0286 (7)
C5	0.5361 (2)	0.9065 (2)	0.6958 (3)	0.0378 (6)
H5	0.5612	0.8681	0.6584	0.045*
C6	0.53453 (18)	1.0269 (2)	0.6974 (2)	0.0358 (5)
H6	0.5587	1.0677	0.6601	0.043*
C7	0.20633 (18)	0.6996 (2)	0.6001 (2)	0.0330 (5)
C8	0.24700 (18)	0.7029 (2)	0.5263 (2)	0.0355 (5)
H8	0.2699	0.6328	0.5167	0.043*

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.0401 (3)	0.0197 (3)	0.0348 (3)	0.000	0.0296 (2)	0.000
O1	0.0500 (10)	0.0311 (10)	0.0364 (9)	−0.0015 (6)	0.0313 (8)	0.0004 (6)
O2	0.0455 (10)	0.0390 (11)	0.0419 (10)	0.0077 (7)	0.0362 (8)	0.0091 (7)
O3	0.0540 (10)	0.0334 (9)	0.0408 (9)	−0.0009 (7)	0.0334 (8)	−0.0006 (7)
O4	0.0691 (12)	0.0338 (10)	0.0394 (10)	0.0009 (8)	0.0357 (9)	0.0017 (7)
O5	0.0722 (12)	0.0362 (10)	0.0497 (10)	−0.0015 (9)	0.0509 (10)	0.0025 (8)
O6	0.0879 (15)	0.0365 (10)	0.0668 (13)	−0.0006 (9)	0.0685 (13)	0.0000 (9)
N1	0.0468 (15)	0.0214 (13)	0.0374 (14)	0.000	0.0327 (13)	0.000
N2	0.0357 (13)	0.0213 (13)	0.0346 (14)	0.000	0.0250 (12)	0.000
C1	0.0596 (15)	0.0256 (12)	0.0471 (14)	−0.0003 (11)	0.0424 (13)	0.0025 (11)
C2	0.0574 (14)	0.0249 (11)	0.0435 (13)	0.0034 (10)	0.0410 (12)	−0.0010 (10)
C3	0.0341 (16)	0.0228 (17)	0.0319 (16)	0.000	0.0211 (14)	0.000
C4	0.0354 (15)	0.0247 (16)	0.0308 (15)	0.000	0.0224 (13)	0.000
C5	0.0595 (15)	0.0249 (12)	0.0547 (15)	0.0010 (11)	0.0480 (13)	−0.0029 (11)
C6	0.0528 (13)	0.0271 (12)	0.0489 (14)	0.0000 (10)	0.0418 (12)	0.0019 (10)
C7	0.0462 (13)	0.0339 (12)	0.0312 (11)	−0.0023 (10)	0.0297 (11)	−0.0014 (10)
C8	0.0528 (14)	0.0326 (11)	0.0401 (13)	0.0016 (10)	0.0381 (12)	−0.0007 (10)

Zn1—O2ⁱ	2.0697 (18)	N2—C6	1.344 (3)
Zn1—O2	2.0697 (18)	N2—C6ⁱ	1.344 (3)
Zn1—N2ⁱⁱ	2.133 (3)	N2—Zn1ⁱⁱⁱ	2.133 (3)
Zn1—N1	2.146 (3)	C1—C2	1.376 (3)
Zn1—O1ⁱ	2.186 (2)	C1—H1A	0.9300
Zn1—O1	2.186 (2)	C2—C3	1.394 (3)
O1—H1W	0.8300	C2—H2A	0.9300
O1—H2W	0.8259	C3—C2ⁱ	1.394 (3)
O2—H3W	0.8283	C3—C4	1.480 (5)
O2—H4W	0.8210	C4—C5	1.400 (3)
O3—H5W	0.8263	C4—C5ⁱ	1.400 (3)
O3—H6W	0.8200	C5—C6	1.372 (4)
O4—H7W	0.8299	C5—H5	0.9300
O4—H8W	0.8315	C6—H6	0.9300
O5—C7	1.261 (3)	C7—C8	1.490 (3)
O6—C7	1.261 (3)	C8—C8^iv	1.312 (5)
N1—C1ⁱ	1.345 (3)	C8—H8	0.9300
N1—C1	1.345 (3)

O2ⁱ—Zn1—O2	179.01 (9)	C6—N2—Zn1ⁱⁱⁱ	121.70 (14)
O2ⁱ—Zn1—N2ⁱⁱ	89.50 (4)	C6ⁱ—N2—Zn1ⁱⁱⁱ	121.70 (14)
O2—Zn1—N2ⁱⁱ	89.50 (4)	N1—C1—C2	123.2 (2)
O2ⁱ—Zn1—N1	90.50 (4)	N1—C1—H1A	118.4
O2—Zn1—N1	90.50 (4)	C2—C1—H1A	118.4
N2ⁱⁱ—Zn1—N1	179.999 (1)	C1—C2—C3	120.1 (2)
O2ⁱ—Zn1—O1ⁱ	88.01 (7)	C1—C2—H2A	119.9
O2—Zn1—O1ⁱ	91.97 (7)	C3—C2—H2A	119.9
N2ⁱⁱ—Zn1—O1ⁱ	89.21 (4)	C2ⁱ—C3—C2	116.4 (3)
N1—Zn1—O1ⁱ	90.79 (4)	C2ⁱ—C3—C4	121.79 (14)
O2ⁱ—Zn1—O1	91.98 (7)	C2—C3—C4	121.79 (14)
O2—Zn1—O1	88.01 (7)	C5—C4—C5ⁱ	115.9 (3)
N2ⁱⁱ—Zn1—O1	89.21 (4)	C5—C4—C3	122.05 (15)
N1—Zn1—O1	90.79 (4)	C5ⁱ—C4—C3	122.05 (15)
O1ⁱ—Zn1—O1	178.43 (8)	C6—C5—C4	120.3 (2)
Zn1—O1—H1W	99.4	C6—C5—H5	119.9
Zn1—O1—H2W	116.6	C4—C5—H5	119.9
H1W—O1—H2W	110.6	N2—C6—C5	123.5 (2)
Zn1—O2—H3W	115.7	N2—C6—H6	118.3
Zn1—O2—H4W	124.3	C5—C6—H6	118.3
H3W—O2—H4W	112.8	O6—C7—O5	124.5 (2)
H5W—O3—H6W	112.2	O6—C7—C8	118.8 (2)
H7W—O4—H8W	110.5	O5—C7—C8	116.7 (2)
C1ⁱ—N1—C1	116.8 (3)	C8^iv—C8—C7	124.9 (3)
C1ⁱ—N1—Zn1	121.60 (14)	C8^iv—C8—H8	117.5
C1—N1—Zn1	121.60 (14)	C7—C8—H8	117.5
C6—N2—C6ⁱ	116.6 (3)

O2ⁱ—Zn1—N1—C1ⁱ	45.69 (14)	C1—C2—C3—C4	179.23 (18)
O2—Zn1—N1—C1ⁱ	−134.31 (14)	C2ⁱ—C3—C4—C5	−10.02 (17)
O1ⁱ—Zn1—N1—C1ⁱ	133.71 (14)	C2—C3—C4—C5	169.98 (17)
O1—Zn1—N1—C1ⁱ	−46.29 (14)	C2ⁱ—C3—C4—C5ⁱ	169.97 (17)
O2ⁱ—Zn1—N1—C1	−134.31 (14)	C2—C3—C4—C5ⁱ	−10.02 (17)
O2—Zn1—N1—C1	45.69 (14)	C5ⁱ—C4—C5—C6	−0.19 (18)
O1ⁱ—Zn1—N1—C1	−46.29 (15)	C3—C4—C5—C6	179.81 (18)
O1—Zn1—N1—C1	133.70 (15)	C6ⁱ—N2—C6—C5	−0.21 (19)
C1ⁱ—N1—C1—C2	−0.83 (19)	Zn1ⁱⁱⁱ—N2—C6—C5	179.80 (19)
Zn1—N1—C1—C2	179.17 (19)	C4—C5—C6—N2	0.4 (4)
N1—C1—C2—C3	1.6 (4)	O6—C7—C8—C8^iv	−3.9 (5)
C1—C2—C3—C2ⁱ	−0.77 (18)	O5—C7—C8—C8^iv	174.9 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O3^v	0.83	1.93	2.757 (2)	173
O1—H2W···O4^vi	0.83	2.01	2.835 (3)	172
O2—H3W···O3	0.83	1.91	2.732 (2)	172
O2—H4W···O6^vii	0.82	1.83	2.623 (3)	162
O3—H5W···O5	0.83	1.88	2.707 (3)	173
O3—H6W···O4^vi	0.82	2.10	2.911 (3)	172
O4—H7W···O6^vii	0.83	2.00	2.832 (3)	175
O4—H8W···O5	0.83	1.99	2.811 (3)	169

Zn1—O2	2.0697 (18)
Zn1—N2ⁱ	2.133 (3)
Zn1—N1	2.146 (3)
Zn1—O1	2.186 (2)

O2ⁱⁱ—Zn1—O2	179.01 (9)
O2—Zn1—N2ⁱ	89.50 (4)
O2—Zn1—N1	90.50 (4)
O2—Zn1—O1ⁱⁱ	91.97 (7)
O2—Zn1—O1	88.01 (7)
N2ⁱ—Zn1—O1	89.21 (4)
N1—Zn1—O1	90.79 (4)
O1ⁱⁱ—Zn1—O1	178.43 (8)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1W⋯O3ⁱⁱⁱ	0.83	1.93	2.757 (2)	173
O1—H2W⋯O4^iv	0.83	2.01	2.835 (3)	172
O2—H3W⋯O3	0.83	1.91	2.732 (2)	172
O2—H4W⋯O6^v	0.82	1.83	2.623 (3)	162
O3—H5W⋯O5	0.83	1.88	2.707 (3)	173
O3—H6W⋯O4^iv	0.82	2.10	2.911 (3)	172
O4—H7W⋯O6^v	0.83	2.00	2.832 (3)	175
O4—H8W⋯O5	0.83	1.99	2.811 (3)	169

Symmetry codes: (iii) ; (iv) ; (v) .

5 in total

1. From molecules to crystal engineering: supramolecular isomerism and polymorphism in network solids.

Authors: B Moulton; M J Zaworotko
Journal: Chem Rev Date: 2001-06 Impact factor: 60.622

2. A short history of SHELX.

Authors: George M Sheldrick
Journal: Acta Crystallogr A Date: 2007-12-21 Impact factor: 2.290

3. 1D helix, 2D brick-wall and herringbone, and 3D interpenetration d10 metal-organic framework structures assembled from pyridine-2,6-dicarboxylic acid N-oxide.

Authors: Li-Li Wen; Dong-Bin Dang; Chun-Ying Duan; Yi-Zhi Li; Zheng-Fang Tian; Qing-Jin Meng
Journal: Inorg Chem Date: 2005-10-03 Impact factor: 5.165

4. A Molecular Railroad with Large Pores: Synthesis and Structure of Ni(4,4'-bpy)(2.5)(H(2)O)(2)(ClO(4))(2).1.5(4,4'-bpy).2H(2)O.

Authors: O. M. Yaghi; Hailian Li; Thomas L. Groy
Journal: Inorg Chem Date: 1997-09-24 Impact factor: 5.165

5. Exciplex fluorescence of ([Zn(bipy)1.5(NO3)2)].CH3OH.0.5pyrene)n: a coordination polymer containing intercalated pyrene molecules (bipy = 4,4'-bipyridine).

Authors: Brian D Wagner; Gregory J McManus; Brian Moulton; Michael J Zaworotko
Journal: Chem Commun (Camb) Date: 2002-09-21 Impact factor: 6.222

5 in total