metal-organic compounds
catena-Poly[[[aqua(2,2′-bipyridine-κ2N,N′)zinc]-μ-furan-2,5-dicarboxylato-κ2O2:O5] dihydrate]
aSchool of Chemical Engineering, Changchun University of Technology, Changchun 130012, People's Republic of China
*Correspondence e-mail: fly012345@sohu.com
In the title hydrated coordination polymer, {[Zn(C6H2O5)(C10H8N2)(H2O)]·2H2O}n, an infinite [1-10] chain is formed by the linking of [Zn(C10H8N2)(H2O)]2+ entities by bridging, monodentate furan-2,5-dicarboxylate dianionic linkers. The Zn2+ coordination geometry is a trigonal bipyramid, with one N atom (from 2,2′-bipyridine) and one O atom (from the bridging dianion) in the axial positions. For each ZnII atom, the dihedral angle between the furan ring of its coordinated bridging ligand and its coordinated bipyridine ring system is 87.19 (8)°. O—H⋯O hydrogen bonds involving both the coordinated and uncoordinated water molecules generate a layer motif parallel to (001).
Experimental
Crystal data
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Refinement
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Data collection: PROCESS-AUTO (Rigaku, 1998); cell PROCESS-AUTO; data reduction: (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2000); software used to prepare material for publication: SHELXL97.
Supporting information
10.1107/S1600536812045503/hb6980sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812045503/hb6980Isup2.hkl
In a typically synthesized route of (I), furan-2,5-dicarboxyl acid (0.0156 g, 0.10 mmol), Zn(NO3)2.6H2O (0.0300 g, 0.10 mmol), and 2,2'-bipyridine (0.0156, 0.10 mmol) and NaOH (0.004, 0.10 mmol) were dissolved in water (5 ml, 278 mmol) under stirring. The mixture with molar ratio of 1 (furan-2,5-dicarboxyl acid): 1 (Zn(NO3)2.6H2O): 1 (2,2'-bipyridine): 1 NaOH: 2780 H2O was layed under room temperature for 5 days. The colorless block product was collected as a single phase.
Water H atoms were located in a difference Fourier map and refined with O—H = 0.87 (2) Å and Uiso(H) = 1.2Ueq(O). The carbon H-atoms were placed in calculated positions (C—H (furan and pyridine ring) = 0.93 Å) and were included in the
in the riding-model approximation, with Uiso(H) = 1.2Ueq(C).Data collection: PROCESS-AUTO (Rigaku, 1998); cell
PROCESS-AUTO (Rigaku, 1998); data reduction: (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2000); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).Fig. 1. The unit cell of (I), showing displacement ellipsoids at the 50% probability level. [Symmetry code: (i) 1 + x, -1 + y, z.] | |
Fig. 2. The polyhedral plot of (I), displaying the infinite chain formed by linking the adjacent Zn cations with furan-2,5-dicarboxylate. | |
Fig. 3. The ball-stick packing diagram of (I). The adjacent chains are holded together by the Owater–H···O H-bonding interactions to the supermolecular net. |
[Zn(C6H2O5)(C10H8N2)(H2O)]·2H2O | Z = 2 |
Mr = 429.70 | F(000) = 440 |
Triclinic, P1 | Dx = 1.648 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.5815 (17) Å | Cell parameters from 2000 reflections |
b = 9.2928 (19) Å | θ = 3.3–27.5° |
c = 12.753 (3) Å | µ = 1.47 mm−1 |
α = 69.99 (3)° | T = 293 K |
β = 87.63 (3)° | Block, colorless |
γ = 65.85 (3)° | 0.43 × 0.34 × 0.23 mm |
V = 866.2 (3) Å3 |
Rigaku R-AXIS RAPID diffractometer | 3925 independent reflections |
Radiation source: fine-focus sealed tube | 3433 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 10.00 pixels mm-1 | θmax = 27.5°, θmin = 3.3° |
ω scans | h = −10→11 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −11→12 |
Tmin = 0.57, Tmax = 0.73 | l = −16→16 |
8557 measured reflections |
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.102 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0684P)2] where P = (Fo2 + 2Fc2)/3 |
3925 reflections | (Δ/σ)max < 0.001 |
262 parameters | Δρmax = 0.67 e Å−3 |
9 restraints | Δρmin = −0.59 e Å−3 |
[Zn(C6H2O5)(C10H8N2)(H2O)]·2H2O | γ = 65.85 (3)° |
Mr = 429.70 | V = 866.2 (3) Å3 |
Triclinic, P1 | Z = 2 |
a = 8.5815 (17) Å | Mo Kα radiation |
b = 9.2928 (19) Å | µ = 1.47 mm−1 |
c = 12.753 (3) Å | T = 293 K |
α = 69.99 (3)° | 0.43 × 0.34 × 0.23 mm |
β = 87.63 (3)° |
Rigaku R-AXIS RAPID diffractometer | 3925 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 3433 reflections with I > 2σ(I) |
Tmin = 0.57, Tmax = 0.73 | Rint = 0.023 |
8557 measured reflections |
R[F2 > 2σ(F2)] = 0.036 | 9 restraints |
wR(F2) = 0.102 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.10 | Δρmax = 0.67 e Å−3 |
3925 reflections | Δρmin = −0.59 e Å−3 |
262 parameters |
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 | ||
Zn1 | 1.02440 (3) | 0.08858 (3) | 0.301753 (18) | 0.03278 (11) | |
O1 | 0.8000 (2) | 0.15494 (19) | 0.36940 (13) | 0.0406 (3) | |
O2 | 0.7541 (3) | 0.4185 (2) | 0.26829 (18) | 0.0583 (5) | |
O3 | 0.44358 (18) | 0.53732 (17) | 0.35155 (12) | 0.0331 (3) | |
O4 | 0.1984 (2) | 0.84783 (19) | 0.33670 (14) | 0.0437 (4) | |
O5 | 0.0295 (2) | 0.7310 (2) | 0.43028 (18) | 0.0558 (5) | |
N1 | 0.9017 (2) | 0.1152 (2) | 0.15016 (15) | 0.0381 (4) | |
N2 | 1.1346 (2) | 0.2204 (2) | 0.18046 (15) | 0.0366 (4) | |
C1 | 0.7097 (3) | 0.3148 (3) | 0.33458 (17) | 0.0351 (4) | |
C2 | 0.5420 (3) | 0.3677 (2) | 0.38022 (17) | 0.0308 (4) | |
C3 | 0.4610 (3) | 0.2801 (3) | 0.4468 (2) | 0.0401 (5) | |
H3 | 0.5014 | 0.1632 | 0.4773 | 0.048* | |
C4 | 0.3028 (3) | 0.3994 (3) | 0.4615 (2) | 0.0427 (5) | |
H4 | 0.2189 | 0.3765 | 0.5034 | 0.051* | |
C5 | 0.2977 (3) | 0.5523 (3) | 0.40305 (17) | 0.0329 (4) | |
C6 | 0.1649 (3) | 0.7242 (3) | 0.38908 (18) | 0.0355 (4) | |
C7 | 0.7801 (3) | 0.0635 (3) | 0.1426 (2) | 0.0494 (6) | |
H7 | 0.7456 | 0.0075 | 0.2082 | 0.059* | |
C8 | 0.7031 (4) | 0.0910 (4) | 0.0391 (3) | 0.0573 (7) | |
H8 | 0.6182 | 0.0545 | 0.0354 | 0.069* | |
C9 | 0.7551 (4) | 0.1728 (4) | −0.0565 (2) | 0.0593 (7) | |
H9 | 0.7053 | 0.1926 | −0.1263 | 0.071* | |
C10 | 0.8824 (4) | 0.2266 (3) | −0.0497 (2) | 0.0492 (6) | |
H10 | 0.9190 | 0.2821 | −0.1143 | 0.059* | |
C11 | 0.9536 (3) | 0.1952 (3) | 0.05628 (18) | 0.0387 (5) | |
C12 | 1.0886 (3) | 0.2478 (3) | 0.07396 (18) | 0.0373 (4) | |
C13 | 1.1640 (3) | 0.3239 (3) | −0.0142 (2) | 0.0491 (6) | |
H13 | 1.1321 | 0.3414 | −0.0878 | 0.059* | |
C14 | 1.2854 (4) | 0.3726 (3) | 0.0090 (2) | 0.0558 (6) | |
H14 | 1.3368 | 0.4232 | −0.0489 | 0.067* | |
C15 | 1.3307 (4) | 0.3460 (3) | 0.1186 (2) | 0.0524 (6) | |
H15 | 1.4113 | 0.3799 | 0.1359 | 0.063* | |
C16 | 1.2541 (3) | 0.2686 (3) | 0.2017 (2) | 0.0465 (5) | |
H16 | 1.2862 | 0.2485 | 0.2759 | 0.056* | |
O1W | 1.1508 (2) | 0.1017 (2) | 0.43471 (13) | 0.0397 (3) | |
H1A | 1.079 (3) | 0.175 (3) | 0.462 (2) | 0.048* | |
H1B | 1.189 (3) | 0.005 (2) | 0.4890 (18) | 0.048* | |
O2W | 0.8859 (7) | 0.6378 (6) | 0.2753 (2) | 0.1299 (15) | |
H2A | 0.872 (8) | 0.543 (5) | 0.291 (4) | 0.156* | |
H2B | 0.919 (8) | 0.632 (7) | 0.342 (3) | 0.156* | |
O3W | 0.5178 (5) | 0.8678 (5) | 0.2312 (3) | 0.1173 (12) | |
H3A | 0.456 (5) | 0.842 (6) | 0.285 (3) | 0.141* | |
H3B | 0.612 (4) | 0.777 (5) | 0.240 (4) | 0.141* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.03146 (16) | 0.02874 (14) | 0.03086 (15) | −0.00672 (10) | 0.00895 (10) | −0.01011 (10) |
O1 | 0.0337 (8) | 0.0338 (7) | 0.0378 (8) | −0.0014 (6) | 0.0106 (6) | −0.0102 (7) |
O2 | 0.0560 (11) | 0.0468 (9) | 0.0676 (12) | −0.0222 (9) | 0.0314 (10) | −0.0170 (9) |
O3 | 0.0296 (7) | 0.0248 (6) | 0.0381 (7) | −0.0058 (6) | 0.0078 (6) | −0.0109 (6) |
O4 | 0.0395 (9) | 0.0297 (7) | 0.0515 (9) | −0.0041 (6) | 0.0042 (7) | −0.0152 (7) |
O5 | 0.0394 (10) | 0.0562 (10) | 0.0831 (13) | −0.0156 (8) | 0.0249 (9) | −0.0454 (11) |
N1 | 0.0325 (9) | 0.0392 (9) | 0.0380 (9) | −0.0089 (8) | 0.0072 (7) | −0.0165 (8) |
N2 | 0.0384 (10) | 0.0324 (8) | 0.0339 (9) | −0.0114 (7) | 0.0099 (7) | −0.0108 (8) |
C1 | 0.0311 (10) | 0.0355 (10) | 0.0346 (10) | −0.0092 (9) | 0.0064 (8) | −0.0140 (9) |
C2 | 0.0286 (10) | 0.0249 (8) | 0.0335 (9) | −0.0053 (7) | 0.0036 (8) | −0.0116 (8) |
C3 | 0.0385 (12) | 0.0266 (9) | 0.0505 (12) | −0.0106 (9) | 0.0113 (10) | −0.0128 (9) |
C4 | 0.0360 (12) | 0.0384 (11) | 0.0554 (13) | −0.0154 (9) | 0.0186 (10) | −0.0205 (11) |
C5 | 0.0284 (10) | 0.0323 (9) | 0.0373 (10) | −0.0083 (8) | 0.0072 (8) | −0.0175 (9) |
C6 | 0.0317 (11) | 0.0335 (10) | 0.0404 (11) | −0.0052 (8) | 0.0028 (8) | −0.0225 (9) |
C7 | 0.0407 (13) | 0.0544 (14) | 0.0549 (14) | −0.0168 (11) | 0.0118 (11) | −0.0263 (13) |
C8 | 0.0395 (14) | 0.0617 (16) | 0.0741 (18) | −0.0131 (12) | 0.0014 (12) | −0.0378 (16) |
C9 | 0.0544 (17) | 0.0597 (16) | 0.0537 (15) | −0.0058 (13) | −0.0076 (13) | −0.0294 (14) |
C10 | 0.0542 (15) | 0.0433 (12) | 0.0390 (12) | −0.0084 (11) | 0.0010 (10) | −0.0162 (11) |
C11 | 0.0384 (12) | 0.0325 (10) | 0.0347 (10) | −0.0039 (9) | 0.0059 (9) | −0.0133 (9) |
C12 | 0.0389 (12) | 0.0288 (9) | 0.0334 (10) | −0.0051 (8) | 0.0083 (8) | −0.0102 (8) |
C13 | 0.0528 (15) | 0.0445 (12) | 0.0349 (11) | −0.0125 (11) | 0.0143 (10) | −0.0073 (10) |
C14 | 0.0545 (16) | 0.0459 (13) | 0.0536 (15) | −0.0193 (12) | 0.0230 (12) | −0.0062 (12) |
C15 | 0.0469 (15) | 0.0481 (13) | 0.0614 (16) | −0.0234 (12) | 0.0133 (12) | −0.0152 (13) |
C16 | 0.0487 (14) | 0.0474 (12) | 0.0450 (12) | −0.0217 (11) | 0.0098 (10) | −0.0168 (11) |
O1W | 0.0422 (9) | 0.0358 (7) | 0.0343 (8) | −0.0091 (7) | 0.0081 (6) | −0.0140 (7) |
O2W | 0.221 (4) | 0.178 (4) | 0.0612 (16) | −0.155 (4) | 0.025 (2) | −0.038 (2) |
O3W | 0.091 (2) | 0.135 (3) | 0.123 (3) | −0.069 (2) | 0.019 (2) | −0.017 (2) |
Zn1—O4i | 2.0180 (17) | C7—H7 | 0.9300 |
Zn1—O1 | 2.0221 (17) | C8—C9 | 1.364 (5) |
Zn1—N2 | 2.078 (2) | C8—H8 | 0.9300 |
Zn1—O1W | 2.1142 (17) | C9—C10 | 1.391 (4) |
Zn1—N1 | 2.1298 (19) | C9—H9 | 0.9300 |
O1—C1 | 1.281 (3) | C10—C11 | 1.392 (3) |
O2—C1 | 1.226 (3) | C10—H10 | 0.9300 |
O3—C5 | 1.367 (2) | C11—C12 | 1.481 (3) |
O3—C2 | 1.369 (2) | C12—C13 | 1.397 (3) |
O4—C6 | 1.255 (3) | C13—C14 | 1.371 (4) |
O5—C6 | 1.242 (3) | C13—H13 | 0.9300 |
N1—C7 | 1.334 (3) | C14—C15 | 1.378 (4) |
N1—C11 | 1.342 (3) | C14—H14 | 0.9300 |
N2—C12 | 1.338 (3) | C15—C16 | 1.371 (4) |
N2—C16 | 1.344 (3) | C15—H15 | 0.9300 |
C1—C2 | 1.483 (3) | C16—H16 | 0.9300 |
C2—C3 | 1.345 (3) | O1W—H1A | 0.873 (16) |
C3—C4 | 1.413 (3) | O1W—H1B | 0.864 (16) |
C3—H3 | 0.9300 | O2W—H2A | 0.890 (19) |
C4—C5 | 1.343 (3) | O2W—H2B | 0.890 (19) |
C4—H4 | 0.9300 | O3W—H3A | 0.879 (19) |
C5—C6 | 1.488 (3) | O3W—H3B | 0.871 (19) |
C7—C8 | 1.395 (4) | ||
O4i—Zn1—O1 | 123.96 (7) | O5—C6—C5 | 116.0 (2) |
O4i—Zn1—N2 | 101.59 (8) | O4—C6—C5 | 117.87 (19) |
O1—Zn1—N2 | 134.31 (7) | O4—C6—C5 | 117.87 (19) |
O4i—Zn1—O1W | 89.61 (7) | N1—C7—C8 | 121.8 (3) |
O1—Zn1—O1W | 91.03 (7) | N1—C7—H7 | 119.1 |
N2—Zn1—O1W | 92.77 (7) | C8—C7—H7 | 119.1 |
O4i—Zn1—N1 | 96.59 (8) | C9—C8—C7 | 118.5 (3) |
O1—Zn1—N1 | 92.21 (7) | C9—C8—H8 | 120.7 |
N2—Zn1—N1 | 78.06 (8) | C7—C8—H8 | 120.7 |
O1W—Zn1—N1 | 169.79 (7) | C8—C9—C10 | 120.1 (2) |
C1—O1—Zn1 | 112.97 (14) | C8—C9—H9 | 119.9 |
C5—O3—C2 | 105.96 (16) | C10—C9—H9 | 119.9 |
C6—O4—Zn1ii | 122.19 (15) | C9—C10—C11 | 118.3 (3) |
C7—N1—C11 | 119.8 (2) | C9—C10—H10 | 120.8 |
C7—N1—Zn1 | 125.87 (17) | C11—C10—H10 | 120.8 |
C11—N1—Zn1 | 114.32 (15) | N1—C11—C10 | 121.3 (2) |
C12—N2—C16 | 119.0 (2) | N1—C11—C12 | 115.47 (19) |
C12—N2—Zn1 | 115.74 (15) | C10—C11—C12 | 123.2 (2) |
C16—N2—Zn1 | 125.13 (16) | N2—C12—C13 | 120.9 (2) |
O2—C1—O1 | 124.2 (2) | N2—C12—C11 | 116.2 (2) |
O2—C1—O1 | 124.2 (2) | C13—C12—C11 | 122.9 (2) |
O2—C1—C2 | 121.42 (19) | C14—C13—C12 | 119.4 (2) |
O2—C1—C2 | 121.42 (19) | C14—C13—H13 | 120.3 |
O1—C1—C2 | 114.39 (19) | C12—C13—H13 | 120.3 |
C3—C2—O3 | 110.11 (18) | C13—C14—C15 | 119.4 (2) |
C3—C2—C1 | 132.51 (18) | C13—C14—H14 | 120.3 |
O3—C2—C1 | 117.38 (18) | C15—C14—H14 | 120.3 |
C2—C3—C4 | 106.94 (19) | C16—C15—C14 | 118.5 (2) |
C2—C3—H3 | 126.5 | C16—C15—H15 | 120.7 |
C4—C3—H3 | 126.5 | C14—C15—H15 | 120.7 |
C5—C4—C3 | 106.4 (2) | N2—C16—C15 | 122.8 (2) |
C5—C4—H4 | 126.8 | N2—C16—H16 | 118.6 |
C3—C4—H4 | 126.8 | C15—C16—H16 | 118.6 |
C4—C5—O3 | 110.58 (18) | Zn1—O1W—H1A | 110.7 (18) |
C4—C5—C6 | 130.7 (2) | Zn1—O1W—H1B | 109.3 (17) |
O3—C5—C6 | 118.72 (18) | H1A—O1W—H1B | 106 (2) |
O5—C6—O4 | 126.2 (2) | H2A—O2W—H2B | 103 (3) |
O5—C6—O4 | 126.2 (2) | H3A—O3W—H3B | 108 (3) |
O4i—Zn1—O1—C1 | −179.73 (13) | C2—O3—C5—C4 | −0.2 (2) |
N2—Zn1—O1—C1 | −4.84 (19) | C2—O3—C5—C6 | 178.97 (17) |
O1W—Zn1—O1—C1 | 90.05 (15) | O4—O4—C6—O5 | 0.00 (18) |
N1—Zn1—O1—C1 | −80.27 (15) | Zn1ii—O4—C6—O5 | −3.8 (3) |
O4i—Zn1—N1—C7 | 82.2 (2) | O4—O4—C6—C5 | 0.00 (19) |
O1—Zn1—N1—C7 | −42.31 (19) | Zn1ii—O4—C6—C5 | 175.53 (13) |
N2—Zn1—N1—C7 | −177.3 (2) | C4—C5—C6—O5 | −6.4 (3) |
O1W—Zn1—N1—C7 | −150.7 (3) | O3—C5—C6—O5 | 174.61 (18) |
O4i—Zn1—N1—C11 | −99.23 (15) | C4—C5—C6—O4 | 174.2 (2) |
O1—Zn1—N1—C11 | 136.22 (15) | O3—C5—C6—O4 | −4.8 (3) |
N2—Zn1—N1—C11 | 1.27 (14) | C4—C5—C6—O4 | 174.2 (2) |
O1W—Zn1—N1—C11 | 27.8 (4) | O3—C5—C6—O4 | −4.8 (3) |
O4i—Zn1—N2—C12 | 90.59 (16) | C11—N1—C7—C8 | −0.4 (4) |
O1—Zn1—N2—C12 | −85.08 (17) | Zn1—N1—C7—C8 | 178.01 (18) |
O1W—Zn1—N2—C12 | −179.24 (15) | N1—C7—C8—C9 | 0.2 (4) |
N1—Zn1—N2—C12 | −3.79 (14) | C7—C8—C9—C10 | 0.1 (4) |
O4i—Zn1—N2—C16 | −84.86 (19) | C8—C9—C10—C11 | −0.2 (4) |
O1—Zn1—N2—C16 | 99.5 (2) | C7—N1—C11—C10 | 0.3 (3) |
O1W—Zn1—N2—C16 | 5.32 (19) | Zn1—N1—C11—C10 | −178.29 (17) |
N1—Zn1—N2—C16 | −179.24 (19) | C7—N1—C11—C12 | 179.80 (19) |
O2—O2—C1—O1 | 0.00 (12) | Zn1—N1—C11—C12 | 1.2 (2) |
O2—O2—C1—C2 | 0.00 (9) | C9—C10—C11—N1 | 0.0 (3) |
Zn1—O1—C1—O2 | −0.9 (3) | C9—C10—C11—C12 | −179.4 (2) |
Zn1—O1—C1—O2 | −0.9 (3) | C16—N2—C12—C13 | 0.5 (3) |
Zn1—O1—C1—C2 | 178.44 (13) | Zn1—N2—C12—C13 | −175.20 (16) |
C5—O3—C2—C3 | 0.1 (2) | C16—N2—C12—C11 | −178.66 (19) |
C5—O3—C2—C1 | 179.71 (16) | Zn1—N2—C12—C11 | 5.6 (2) |
O2—C1—C2—C3 | 175.1 (2) | N1—C11—C12—N2 | −4.5 (3) |
O2—C1—C2—C3 | 175.1 (2) | C10—C11—C12—N2 | 175.0 (2) |
O1—C1—C2—C3 | −4.2 (3) | N1—C11—C12—C13 | 176.33 (19) |
O2—C1—C2—O3 | −4.4 (3) | C10—C11—C12—C13 | −4.2 (3) |
O2—C1—C2—O3 | −4.4 (3) | N2—C12—C13—C14 | −0.7 (3) |
O1—C1—C2—O3 | 176.30 (17) | C11—C12—C13—C14 | 178.5 (2) |
O3—C2—C3—C4 | 0.0 (3) | C12—C13—C14—C15 | −0.1 (4) |
C1—C2—C3—C4 | −179.5 (2) | C13—C14—C15—C16 | 1.1 (4) |
C2—C3—C4—C5 | −0.1 (3) | C12—N2—C16—C15 | 0.5 (4) |
C3—C4—C5—O3 | 0.2 (3) | Zn1—N2—C16—C15 | 175.76 (19) |
C3—C4—C5—C6 | −178.8 (2) | C14—C15—C16—N2 | −1.3 (4) |
Symmetry codes: (i) x+1, y−1, z; (ii) x−1, y+1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O5iii | 0.87 (2) | 1.89 (2) | 2.724 (2) | 159 (2) |
O1W—H1B···O1iv | 0.86 (2) | 1.88 (2) | 2.701 (3) | 158 (2) |
O2W—H2A···O2 | 0.89 (2) | 1.91 (3) | 2.731 (4) | 152 (5) |
O2W—H2B···O5v | 0.89 (2) | 2.12 (3) | 2.902 (4) | 146 (5) |
O3W—H3A···O4 | 0.88 (2) | 2.27 (3) | 3.050 (4) | 148 (4) |
O3W—H3B···O2W | 0.87 (2) | 2.15 (3) | 2.943 (7) | 152 (5) |
Symmetry codes: (iii) −x+1, −y+1, −z+1; (iv) −x+2, −y, −z+1; (v) x+1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C6H2O5)(C10H8N2)(H2O)]·2H2O |
Mr | 429.70 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 8.5815 (17), 9.2928 (19), 12.753 (3) |
α, β, γ (°) | 69.99 (3), 87.63 (3), 65.85 (3) |
V (Å3) | 866.2 (3) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.47 |
Crystal size (mm) | 0.43 × 0.34 × 0.23 |
Data collection | |
Diffractometer | Rigaku R-AXIS RAPID diffractometer |
Absorption correction | Multi-scan (ABSCOR; Higashi, 1995) |
Tmin, Tmax | 0.57, 0.73 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 8557, 3925, 3433 |
Rint | 0.023 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.036, 0.102, 1.10 |
No. of reflections | 3925 |
No. of parameters | 262 |
No. of restraints | 9 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.67, −0.59 |
Computer programs: PROCESS-AUTO (Rigaku, 1998),
(Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2000).Zn1—O4i | 2.0180 (17) | Zn1—O1W | 2.1142 (17) |
Zn1—O1 | 2.0221 (17) | Zn1—N1 | 2.1298 (19) |
Zn1—N2 | 2.078 (2) |
Symmetry code: (i) x+1, y−1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O5ii | 0.873 (16) | 1.891 (19) | 2.724 (2) | 159 (2) |
O1W—H1B···O1iii | 0.864 (16) | 1.88 (2) | 2.701 (3) | 158 (2) |
O2W—H2A···O2 | 0.890 (19) | 1.91 (3) | 2.731 (4) | 152 (5) |
O2W—H2B···O5iv | 0.890 (19) | 2.12 (3) | 2.902 (4) | 146 (5) |
O3W—H3A···O4 | 0.879 (19) | 2.27 (3) | 3.050 (4) | 148 (4) |
O3W—H3B···O2W | 0.871 (19) | 2.15 (3) | 2.943 (7) | 152 (5) |
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) −x+2, −y, −z+1; (iv) x+1, y, z. |
Acknowledgements
This project was sponsored by the Scientific Research Foundation for the Returned Overseas Team, Chinese Education Ministry.
References
Brandenburg, K. (2000). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Li, Y.-F., Xu, Y., Qin, X.-L., Gao, W.-Y. & Gao, Y. (2012). Acta Cryst. E68, m659. CSD CrossRef IUCr Journals Google Scholar
Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC Inc., The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
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As the analogous structure of BDC (benzene-1,4-dicarboxyl acid), FDA (furan-2,5-dicarboxyl acid) attracts attentions owing to the bond angle of two carboxyl groups about 126° Recently, we utilized furan-2,5-dicarboxyl acid as the ligand to construct coordination polymers (Li, et al., 2012). As an extension of this work, a chainlike compound, [Zn(H2O)(C10H8N2)(C6H2O5)].2H2O (I), is now determined.
The asymmetric unit of (I) is consisted of one Zn(II) cation, one furan-2,5-dicarboxylate anion, one 2,2'-bipyridine and three waters involving in one coordinated waters and two structural water (Fig.1). Zn cation is coordinated by two N atoms of 2,2'-bipyridine, one water O atoms and two carboxylate O atoms, exhibiting a triangle bipyramid geometry (Table 1) with one O atoms of furan-2,5-dicarboxylate and one nitrogen atom of 2,2'-bipyridine in the axial positions. The adjacent Zn cations are connected by the furan-2,5-dicarboxylate to infinite chain (Fig.2). Owater—H···O hydrogen bonds (Table 2) help to consolidate the structure.