metal-organic compounds
catena-Poly[[[aqua(2,2′-bipyridine-κ2N,N′)copper(II)]-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 6H2O5)(C10H8N2)(H2O)]·2H2O}n, an infinite chain parallel to [110] is formed by the linking of Cu(H2O)(2,2′-bipyridine) units through a furan-2,5-dicarboxylate bridge. The CuII atom shows a square-pyramidal geometry, with one furan-2,5-dicarboxylate O atom in the apical position. The dihedral angle between the planes of the furan ring and the bipyridine molecule is 83.88 (7)°. Owater—H⋯O hydrogen bonds connect adjacent chains, generating a layer motif parallel to (001).
of the title compound, {[Cu(CExperimental
Crystal data
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Refinement
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Data collection: PROCESS-AUTO (Rigaku, 1998); cell PROCESS-AUTO; data reduction: CrystalStructure (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/S1600536812043632/ng5302sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812043632/ng5302Isup2.hkl
Furan-2,5-dicarboxyl acid (0.0156 g, 0.10 mmol), Cu(NO3)2.6H2O (0.0298 g, 0.10 mmol), 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 (Cu(NO3)2.6H2O): 1 (2,2'-bipyridine): 1 NaOH: 2780 H2O was layed under room temperature for 5 days. Blue blocks were collected as a single phase.
Water H atoms were located in a difference Fourier map and refined with O—H = 0.86 (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 the atomic labelling scheme and displacement ellipsoids at the 50% probability level. [Symmetry codes: (i) -1 + x, 1 + y, z.] | |
Fig. 2. Polyhedral plot of (I), displaying the infinite chain formed by linking the adjacent Cu cations with furan-2,5-dicarboxylate. | |
Fig. 3. Ball-stick packing diagram of (I). The adjacent chains are holded together by the Owater–H···O H-bonding interactions to the supermolecular net. |
[Cu(C6H2O5)(C10H8N2)(H2O)]·2H2O | Z = 2 |
Mr = 427.86 | F(000) = 438 |
Triclinic, P1 | Dx = 1.686 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.8621 (18) Å | Cell parameters from 2000 reflections |
b = 8.9016 (18) Å | θ = 3.2–27.5° |
c = 12.523 (3) Å | µ = 1.35 mm−1 |
α = 88.33 (3)° | T = 293 K |
β = 69.31 (3)° | Block, blue |
γ = 66.85 (3)° | 0.44 × 0.40 × 0.24 mm |
V = 842.8 (3) Å3 |
Rigaku R-AXIS RAPID diffractometer | 3809 independent reflections |
Radiation source: fine-focus sealed tube | 3430 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
Detector resolution: 10.00 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −11→11 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −10→11 |
Tmin = 0.589, Tmax = 0.738 | l = −16→16 |
8312 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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.092 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0544P)2 + 0.2206P] where P = (Fo2 + 2Fc2)/3 |
3809 reflections | (Δ/σ)max = 0.001 |
262 parameters | Δρmax = 0.38 e Å−3 |
8 restraints | Δρmin = −0.60 e Å−3 |
[Cu(C6H2O5)(C10H8N2)(H2O)]·2H2O | γ = 66.85 (3)° |
Mr = 427.86 | V = 842.8 (3) Å3 |
Triclinic, P1 | Z = 2 |
a = 8.8621 (18) Å | Mo Kα radiation |
b = 8.9016 (18) Å | µ = 1.35 mm−1 |
c = 12.523 (3) Å | T = 293 K |
α = 88.33 (3)° | 0.44 × 0.40 × 0.24 mm |
β = 69.31 (3)° |
Rigaku R-AXIS RAPID diffractometer | 3809 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 3430 reflections with I > 2σ(I) |
Tmin = 0.589, Tmax = 0.738 | Rint = 0.022 |
8312 measured reflections |
R[F2 > 2σ(F2)] = 0.034 | 8 restraints |
wR(F2) = 0.092 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | Δρmax = 0.38 e Å−3 |
3809 reflections | Δρmin = −0.60 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 | ||
Cu1 | 0.11580 (3) | 1.01038 (3) | 0.296968 (19) | 0.02954 (10) | |
O1 | 0.15473 (18) | 0.80049 (16) | 0.36822 (12) | 0.0331 (3) | |
O2 | 0.4389 (2) | 0.7287 (2) | 0.26090 (15) | 0.0451 (4) | |
O3 | 0.53028 (17) | 0.43934 (16) | 0.35228 (12) | 0.0293 (3) | |
O4 | 0.6968 (2) | 0.0548 (2) | 0.45196 (17) | 0.0512 (4) | |
O5 | 0.8433 (2) | 0.19001 (19) | 0.33789 (14) | 0.0428 (4) | |
N1 | 0.1301 (2) | 0.9088 (2) | 0.15292 (15) | 0.0326 (4) | |
N2 | 0.2242 (2) | 1.1413 (2) | 0.18474 (14) | 0.0312 (3) | |
C1 | 0.3191 (3) | 0.7013 (2) | 0.33247 (16) | 0.0288 (4) | |
C2 | 0.3569 (2) | 0.5458 (2) | 0.38399 (16) | 0.0261 (4) | |
C3 | 0.2525 (3) | 0.4845 (2) | 0.46097 (19) | 0.0335 (4) | |
H3 | 0.1299 | 0.5339 | 0.4956 | 0.040* | |
C4 | 0.3660 (3) | 0.3303 (3) | 0.4786 (2) | 0.0366 (4) | |
H4 | 0.3327 | 0.2579 | 0.5265 | 0.044* | |
C5 | 0.5319 (3) | 0.3088 (2) | 0.41239 (17) | 0.0294 (4) | |
C6 | 0.7064 (3) | 0.1739 (2) | 0.39860 (18) | 0.0338 (4) | |
C7 | 0.0776 (3) | 0.7887 (3) | 0.1463 (2) | 0.0421 (5) | |
H7 | 0.0250 | 0.7516 | 0.2136 | 0.050* | |
C8 | 0.0994 (4) | 0.7183 (3) | 0.0416 (2) | 0.0478 (6) | |
H8 | 0.0612 | 0.6357 | 0.0385 | 0.057* | |
C9 | 0.1790 (3) | 0.7732 (3) | −0.0579 (2) | 0.0486 (6) | |
H9 | 0.1979 | 0.7257 | −0.1292 | 0.058* | |
C10 | 0.2306 (3) | 0.8992 (3) | −0.05098 (19) | 0.0416 (5) | |
H10 | 0.2828 | 0.9386 | −0.1172 | 0.050* | |
C11 | 0.2033 (3) | 0.9656 (2) | 0.05623 (17) | 0.0320 (4) | |
C12 | 0.2515 (3) | 1.1018 (2) | 0.07481 (17) | 0.0310 (4) | |
C13 | 0.3209 (3) | 1.1829 (3) | −0.01247 (19) | 0.0409 (5) | |
H13 | 0.3389 | 1.1543 | −0.0882 | 0.049* | |
C14 | 0.3626 (3) | 1.3065 (3) | 0.0148 (2) | 0.0455 (5) | |
H14 | 0.4086 | 1.3629 | −0.0424 | 0.055* | |
C15 | 0.3359 (3) | 1.3460 (3) | 0.1276 (2) | 0.0439 (5) | |
H15 | 0.3648 | 1.4284 | 0.1472 | 0.053* | |
C16 | 0.2659 (3) | 1.2617 (3) | 0.2105 (2) | 0.0398 (5) | |
H16 | 0.2468 | 1.2889 | 0.2867 | 0.048* | |
O1W | 0.1177 (2) | 1.12059 (17) | 0.43017 (12) | 0.0325 (3) | |
H1A | 0.014 (2) | 1.164 (3) | 0.4834 (19) | 0.039* | |
H1B | 0.191 (3) | 1.056 (3) | 0.458 (2) | 0.039* | |
O2W | 0.8652 (4) | 0.5101 (4) | 0.2205 (3) | 0.0910 (9) | |
H2A | 0.832 (6) | 0.451 (5) | 0.272 (3) | 0.109* | |
H2B | 0.767 (4) | 0.599 (4) | 0.241 (4) | 0.109* | |
O3W | 0.6105 (5) | 0.9237 (5) | 0.2840 (2) | 0.1073 (12) | |
H3A | 0.611 (7) | 0.952 (6) | 0.349 (3) | 0.129* | |
H3B | 0.540 (6) | 0.876 (6) | 0.291 (4) | 0.129* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.03370 (15) | 0.02750 (14) | 0.02279 (14) | −0.00666 (10) | −0.01233 (10) | 0.00782 (9) |
O1 | 0.0304 (7) | 0.0281 (6) | 0.0285 (7) | −0.0017 (5) | −0.0093 (6) | 0.0085 (5) |
O2 | 0.0393 (9) | 0.0437 (9) | 0.0430 (9) | −0.0158 (7) | −0.0071 (7) | 0.0168 (7) |
O3 | 0.0238 (6) | 0.0268 (6) | 0.0306 (7) | −0.0038 (5) | −0.0104 (5) | 0.0055 (5) |
O4 | 0.0553 (11) | 0.0374 (8) | 0.0717 (12) | −0.0114 (7) | −0.0454 (10) | 0.0227 (8) |
O5 | 0.0294 (8) | 0.0399 (8) | 0.0448 (9) | 0.0019 (6) | −0.0154 (7) | 0.0012 (6) |
N1 | 0.0358 (9) | 0.0294 (8) | 0.0298 (9) | −0.0069 (7) | −0.0167 (7) | 0.0074 (6) |
N2 | 0.0314 (8) | 0.0318 (8) | 0.0245 (8) | −0.0078 (7) | −0.0098 (7) | 0.0066 (6) |
C1 | 0.0322 (10) | 0.0252 (8) | 0.0258 (9) | −0.0070 (7) | −0.0127 (8) | 0.0042 (7) |
C2 | 0.0230 (8) | 0.0244 (8) | 0.0271 (9) | −0.0037 (6) | −0.0116 (7) | 0.0025 (7) |
C3 | 0.0257 (9) | 0.0316 (9) | 0.0396 (11) | −0.0084 (7) | −0.0121 (8) | 0.0099 (8) |
C4 | 0.0370 (11) | 0.0322 (10) | 0.0431 (12) | −0.0133 (8) | −0.0192 (9) | 0.0160 (8) |
C5 | 0.0314 (10) | 0.0254 (8) | 0.0318 (10) | −0.0063 (7) | −0.0184 (8) | 0.0058 (7) |
C6 | 0.0356 (11) | 0.0290 (9) | 0.0349 (11) | −0.0025 (8) | −0.0228 (9) | −0.0001 (7) |
C7 | 0.0499 (13) | 0.0355 (11) | 0.0435 (13) | −0.0141 (9) | −0.0246 (11) | 0.0110 (9) |
C8 | 0.0538 (14) | 0.0353 (11) | 0.0593 (16) | −0.0112 (10) | −0.0343 (13) | 0.0032 (10) |
C9 | 0.0499 (14) | 0.0471 (13) | 0.0412 (13) | −0.0049 (10) | −0.0247 (11) | −0.0062 (10) |
C10 | 0.0378 (11) | 0.0467 (12) | 0.0291 (11) | −0.0050 (9) | −0.0134 (9) | 0.0008 (9) |
C11 | 0.0265 (9) | 0.0326 (9) | 0.0278 (10) | −0.0014 (7) | −0.0123 (8) | 0.0040 (7) |
C12 | 0.0255 (9) | 0.0337 (9) | 0.0246 (9) | −0.0028 (7) | −0.0096 (8) | 0.0056 (7) |
C13 | 0.0409 (12) | 0.0465 (12) | 0.0253 (10) | −0.0117 (9) | −0.0086 (9) | 0.0099 (8) |
C14 | 0.0428 (13) | 0.0471 (12) | 0.0382 (12) | −0.0167 (10) | −0.0082 (10) | 0.0157 (10) |
C15 | 0.0453 (13) | 0.0410 (12) | 0.0443 (13) | −0.0194 (10) | −0.0141 (11) | 0.0111 (9) |
C16 | 0.0459 (12) | 0.0402 (11) | 0.0329 (11) | −0.0168 (9) | −0.0154 (10) | 0.0074 (8) |
O1W | 0.0319 (7) | 0.0338 (7) | 0.0247 (7) | −0.0049 (6) | −0.0125 (6) | 0.0064 (5) |
O2W | 0.0754 (18) | 0.0805 (18) | 0.091 (2) | −0.0308 (14) | −0.0024 (16) | 0.0061 (15) |
O3W | 0.166 (3) | 0.179 (3) | 0.0414 (12) | −0.140 (3) | −0.0327 (16) | 0.0241 (16) |
Cu1—O1W | 1.9681 (15) | C7—H7 | 0.9300 |
Cu1—N1 | 1.9825 (18) | C8—C9 | 1.380 (4) |
Cu1—O1 | 2.0048 (15) | C8—H8 | 0.9300 |
Cu1—N2 | 2.0218 (18) | C9—C10 | 1.382 (4) |
Cu1—O5i | 2.1885 (18) | C9—H9 | 0.9300 |
O1—C1 | 1.286 (2) | C10—C11 | 1.384 (3) |
O2—C1 | 1.228 (3) | C10—H10 | 0.9300 |
O3—C5 | 1.364 (2) | C11—C12 | 1.483 (3) |
O3—C2 | 1.364 (2) | C12—C13 | 1.386 (3) |
O4—C6 | 1.252 (3) | C13—C14 | 1.377 (4) |
O5—C6 | 1.244 (3) | C13—H13 | 0.9300 |
N1—C7 | 1.338 (3) | C14—C15 | 1.378 (4) |
N1—C11 | 1.345 (3) | C14—H14 | 0.9300 |
N2—C12 | 1.343 (3) | C15—C16 | 1.376 (3) |
N2—C16 | 1.343 (3) | C15—H15 | 0.9300 |
C1—C2 | 1.477 (2) | C16—H16 | 0.9300 |
C2—C3 | 1.349 (3) | O1W—H1A | 0.861 (15) |
C3—C4 | 1.413 (3) | O1W—H1B | 0.856 (16) |
C3—H3 | 0.9300 | O2W—H2A | 0.862 (19) |
C4—C5 | 1.346 (3) | O2W—H2B | 0.872 (19) |
C4—H4 | 0.9300 | O3W—H3A | 0.862 (18) |
C5—C6 | 1.493 (3) | O3W—H3B | 0.868 (18) |
C7—C8 | 1.386 (3) | ||
O1W—Cu1—N1 | 174.26 (7) | O5—C6—C5 | 118.49 (19) |
O1W—Cu1—O1 | 91.08 (6) | O5—C6—C5 | 118.49 (19) |
N1—Cu1—O1 | 92.85 (7) | O4—C6—C5 | 114.5 (2) |
O1W—Cu1—N2 | 93.35 (7) | N1—C7—C8 | 121.7 (2) |
N1—Cu1—N2 | 81.09 (7) | N1—C7—H7 | 119.1 |
O1—Cu1—N2 | 147.26 (7) | C8—C7—H7 | 119.1 |
O1W—Cu1—O5i | 88.22 (7) | C9—C8—C7 | 118.8 (2) |
N1—Cu1—O5i | 93.61 (8) | C9—C8—H8 | 120.6 |
O1—Cu1—O5i | 117.97 (7) | C7—C8—H8 | 120.6 |
N2—Cu1—O5i | 94.59 (7) | C8—C9—C10 | 119.6 (2) |
C1—O1—Cu1 | 112.08 (13) | C8—C9—H9 | 120.2 |
C5—O3—C2 | 106.11 (15) | C10—C9—H9 | 120.2 |
C6—O5—Cu1ii | 126.72 (14) | C9—C10—C11 | 118.9 (2) |
C7—N1—C11 | 119.63 (18) | C9—C10—H10 | 120.6 |
C7—N1—Cu1 | 124.99 (15) | C11—C10—H10 | 120.6 |
C11—N1—Cu1 | 115.35 (14) | N1—C11—C10 | 121.4 (2) |
C12—N2—C16 | 119.17 (18) | N1—C11—C12 | 114.70 (17) |
C12—N2—Cu1 | 114.27 (14) | C10—C11—C12 | 123.9 (2) |
C16—N2—Cu1 | 126.55 (14) | N2—C12—C13 | 121.52 (19) |
O2—C1—O1 | 124.51 (18) | N2—C12—C11 | 114.49 (18) |
O2—C1—O1 | 124.51 (18) | C13—C12—C11 | 124.00 (18) |
O2—C1—C2 | 120.80 (18) | C14—C13—C12 | 118.9 (2) |
O2—C1—C2 | 120.80 (18) | C14—C13—H13 | 120.6 |
O1—C1—C2 | 114.69 (17) | C12—C13—H13 | 120.6 |
C3—C2—O3 | 110.33 (16) | C13—C14—C15 | 119.6 (2) |
C3—C2—C1 | 132.79 (17) | C13—C14—H14 | 120.2 |
O3—C2—C1 | 116.87 (17) | C15—C14—H14 | 120.2 |
C2—C3—C4 | 106.52 (18) | C16—C15—C14 | 118.9 (2) |
C2—C3—H3 | 126.7 | C16—C15—H15 | 120.6 |
C4—C3—H3 | 126.7 | C14—C15—H15 | 120.6 |
C5—C4—C3 | 106.56 (19) | N2—C16—C15 | 122.0 (2) |
C5—C4—H4 | 126.7 | N2—C16—H16 | 119.0 |
C3—C4—H4 | 126.7 | C15—C16—H16 | 119.0 |
C4—C5—O3 | 110.48 (17) | Cu1—O1W—H1A | 111.7 (16) |
C4—C5—C6 | 131.21 (19) | Cu1—O1W—H1B | 112.7 (16) |
O3—C5—C6 | 118.28 (18) | H1A—O1W—H1B | 109.8 (19) |
O5—C6—O4 | 127.0 (2) | H2A—O2W—H2B | 100 (4) |
O5—C6—O4 | 127.0 (2) | H3A—O3W—H3B | 113 (3) |
O1W—Cu1—O1—C1 | −95.25 (14) | Cu1ii—O5—C6—O5 | 0 (100) |
N1—Cu1—O1—C1 | 80.57 (14) | O5—O5—C6—O4 | 0.00 (8) |
N2—Cu1—O1—C1 | 2.6 (2) | Cu1ii—O5—C6—O4 | 2.9 (3) |
O5i—Cu1—O1—C1 | 176.19 (12) | O5—O5—C6—C5 | 0.00 (6) |
O1—Cu1—N1—C7 | 32.30 (18) | Cu1ii—O5—C6—C5 | −177.61 (12) |
N2—Cu1—N1—C7 | 179.94 (18) | C4—C5—C6—O5 | −174.2 (2) |
O5i—Cu1—N1—C7 | −85.97 (18) | O3—C5—C6—O5 | 3.8 (3) |
O1—Cu1—N1—C11 | −145.90 (14) | C4—C5—C6—O5 | −174.2 (2) |
N2—Cu1—N1—C11 | 1.74 (14) | O3—C5—C6—O5 | 3.8 (3) |
O5i—Cu1—N1—C11 | 95.83 (15) | C4—C5—C6—O4 | 5.4 (3) |
O1W—Cu1—N2—C12 | 178.94 (14) | O3—C5—C6—O4 | −176.59 (17) |
N1—Cu1—N2—C12 | 0.37 (14) | C11—N1—C7—C8 | 1.2 (3) |
O1—Cu1—N2—C12 | 81.71 (18) | Cu1—N1—C7—C8 | −176.89 (17) |
O5i—Cu1—N2—C12 | −92.58 (14) | N1—C7—C8—C9 | 0.6 (4) |
O1W—Cu1—N2—C16 | −2.47 (18) | C7—C8—C9—C10 | −1.7 (4) |
N1—Cu1—N2—C16 | 178.95 (19) | C8—C9—C10—C11 | 1.0 (3) |
O1—Cu1—N2—C16 | −99.7 (2) | C7—N1—C11—C10 | −2.0 (3) |
O5i—Cu1—N2—C16 | 86.00 (18) | Cu1—N1—C11—C10 | 176.33 (15) |
O2—O2—C1—O1 | 0.00 (8) | C7—N1—C11—C12 | 178.33 (18) |
O2—O2—C1—C2 | 0.00 (14) | Cu1—N1—C11—C12 | −3.4 (2) |
Cu1—O1—C1—O2 | −1.8 (3) | C9—C10—C11—N1 | 0.9 (3) |
Cu1—O1—C1—O2 | −1.8 (3) | C9—C10—C11—C12 | −179.47 (19) |
Cu1—O1—C1—C2 | 178.61 (12) | C16—N2—C12—C13 | −0.3 (3) |
C5—O3—C2—C3 | −0.3 (2) | Cu1—N2—C12—C13 | 178.40 (16) |
C5—O3—C2—C1 | 178.50 (15) | C16—N2—C12—C11 | 179.10 (17) |
O2—C1—C2—C3 | −178.6 (2) | Cu1—N2—C12—C11 | −2.2 (2) |
O2—C1—C2—C3 | −178.6 (2) | N1—C11—C12—N2 | 3.7 (2) |
O1—C1—C2—C3 | 1.1 (3) | C10—C11—C12—N2 | −176.01 (19) |
O2—C1—C2—O3 | 2.9 (3) | N1—C11—C12—C13 | −176.94 (19) |
O2—C1—C2—O3 | 2.9 (3) | C10—C11—C12—C13 | 3.4 (3) |
O1—C1—C2—O3 | −177.42 (16) | N2—C12—C13—C14 | 0.1 (3) |
O3—C2—C3—C4 | −0.2 (2) | C11—C12—C13—C14 | −179.3 (2) |
C1—C2—C3—C4 | −178.8 (2) | C12—C13—C14—C15 | 0.5 (3) |
C2—C3—C4—C5 | 0.7 (2) | C13—C14—C15—C16 | −0.8 (4) |
C3—C4—C5—O3 | −0.9 (2) | C12—N2—C16—C15 | 0.0 (3) |
C3—C4—C5—C6 | 177.18 (19) | Cu1—N2—C16—C15 | −178.54 (18) |
C2—O3—C5—C4 | 0.8 (2) | C14—C15—C16—N2 | 0.5 (4) |
C2—O3—C5—C6 | −177.60 (15) |
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···O1iii | 0.86 (2) | 1.87 (2) | 2.676 (2) | 156 (2) |
O1W—H1B···O4iv | 0.86 (2) | 1.78 (2) | 2.623 (2) | 166 (2) |
O2W—H2A···O5 | 0.86 (2) | 2.42 (3) | 3.211 (4) | 153 (4) |
O2W—H2B···O2 | 0.87 (2) | 2.59 (3) | 3.353 (4) | 146 (4) |
O3W—H3A···O4v | 0.86 (2) | 2.10 (2) | 2.891 (3) | 153 (4) |
O3W—H3B···O2 | 0.87 (2) | 1.96 (2) | 2.797 (3) | 162 (4) |
Symmetry codes: (iii) −x, −y+2, −z+1; (iv) −x+1, −y+1, −z+1; (v) x, y+1, z. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C6H2O5)(C10H8N2)(H2O)]·2H2O |
Mr | 427.86 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 8.8621 (18), 8.9016 (18), 12.523 (3) |
α, β, γ (°) | 88.33 (3), 69.31 (3), 66.85 (3) |
V (Å3) | 842.8 (3) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.35 |
Crystal size (mm) | 0.44 × 0.40 × 0.24 |
Data collection | |
Diffractometer | Rigaku R-AXIS RAPID diffractometer |
Absorption correction | Multi-scan (ABSCOR; Higashi, 1995) |
Tmin, Tmax | 0.589, 0.738 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 8312, 3809, 3430 |
Rint | 0.022 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.034, 0.092, 1.09 |
No. of reflections | 3809 |
No. of parameters | 262 |
No. of restraints | 8 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.38, −0.60 |
Computer programs: PROCESS-AUTO (Rigaku, 1998),
(Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2000).D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O1i | 0.861 (15) | 1.867 (19) | 2.676 (2) | 156 (2) |
O1W—H1B···O4ii | 0.856 (16) | 1.783 (17) | 2.623 (2) | 166 (2) |
O2W—H2A···O5 | 0.862 (19) | 2.42 (3) | 3.211 (4) | 153 (4) |
O2W—H2B···O2 | 0.872 (19) | 2.59 (3) | 3.353 (4) | 146 (4) |
O3W—H3A···O4iii | 0.862 (18) | 2.10 (2) | 2.891 (3) | 153 (4) |
O3W—H3B···O2 | 0.868 (18) | 1.96 (2) | 2.797 (3) | 162 (4) |
Symmetry codes: (i) −x, −y+2, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y+1, 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., Yuan, Y.-P. & Gao, W.-Y. (2012). Acta Cryst. E68, m1140. 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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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, [Cu(H2O)(C10H8N2)(C6H2O5)].2H2O (I), is now determined.
The asymmetric unit of (I) is consisted of one Cu(II) cation, one furan-2,5-dicarboxylate anion, one 2,2'-bipyridine and three water molecule The Cu atom is coordinated by two N atoms of 2,2'-bipyridine, one water O atoms and two carboxylate O atoms, exhibiting distorted square pyramid. Adjacent Cu atoms are connected by the furan-2,5-dicarboxylate to form an infinite chain (Fig. 2); Owater—H···O hydrogen bonds hold together ajacent chains to form a layer motif (Fig. 3).