Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680702315X/hy2059sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680702315X/hy2059Isup2.hkl |
CCDC reference: 650687
Key indicators
- Single-crystal X-ray study
- T = 297 K
- Mean (C-C) = 0.008 Å
- R factor = 0.045
- wR factor = 0.140
- Data-to-parameter ratio = 14.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.53 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1 (2) 2.30 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
Pydco(0.050 g, 8 mmol), Cu(CH3COO)2 (0.180 g, 12 mmol) and 2,2-pyridine (0.230 g, 15 mmol) were added in a mixed solvent of dry ethanol and acetonitrile. The mixture was heated for 5 h under reflux. During the process stirring and influx were required. The resultant was then filtered to give a pure solution which was infiltrated by diethyl ether freely in a closed vessel. After a week, single crystals of (I), suitable for X-Ray diffraction, were obtained.
H atoms on water molecules were located in a difference Fourier map and fixed in the refinement with Uiso(H) = 1.5Ueq(O). The other H atoms were positioned geometrically and refined as riding atoms, with C—H = 0.93Å and Uiso(H) = 1.2Ueq(C). The highest residual electron density was found 2.22Å from atom H2.
Many of the efforts have so far devoted to the study of transition-metal-based coordination polymers because of their potential applications as functional solid materials in ion exchange, catalysis, and optical electronic and magnetic devices (Moulton & Zaworotko, 2001; Wen et al., 2005). Pyridine-2,6-dicarboxylic acid N-oxide (pydco) shows limited steric hindrance and weak stacking interactions and can offer possibilities to form coordination polymers through a bridge formed by a carboxylate and N-oxide, which is a better electron donor than the ring N atom of pydco (Paul, 1984; Wen et al., 2005)
The Cu1 atom in the title complex, (I), has a distorted square-pyramidal coordination geometry (Fig.1). The basal plane formed by two N atoms from the 2,2'-pyridine ligand and two O atoms from the pydco ligand. The apical position is occupied by a water molecule. A long distance [2.905 (3) Å] between Cu1 and O5(2 - x, 1 - y, 1 - z) at the other apical position indicates a very weak interaction. In the crystal strucrure, the intermolecular hydrogen bonds between the lattice water molecules and the coordination water molecule, and between the lattice water molecules and carboxylate O atoms form a sheet structure (Table 1). The sheets are linked by π···π interactions, forming a three dimensional supramolecular structure.
For related literature, see: Moulton & Zaworotko (2001); Paul (1984); Wen et al. (2005).
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Fig. 1. The molecular structure of (I). Displacement ellipsoids are drawn at the 30% probability level. |
[Cu(C7H3NO5)(C10H8N2)(H2O)]·3H2O | Z = 2 |
Mr = 472.89 | F(000) = 486 |
Triclinic, P1 | Dx = 1.563 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.8293 (2) Å | Cell parameters from 3133 reflections |
b = 11.8827 (4) Å | θ = 1.6–26.0° |
c = 12.5673 (4) Å | µ = 1.14 mm−1 |
α = 86.136 (2)° | T = 297 K |
β = 81.584 (2)° | Block, blue |
γ = 86.151 (2)° | 0.20 × 0.18 × 0.10 mm |
V = 1004.87 (6) Å3 |
Bruker SMART APEX area-detector diffractometer | 3953 independent reflections |
Radiation source: fine-focus sealed tube | 3133 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 26.0°, θmin = 1.6° |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | h = −8→8 |
Tmin = 0.804, Tmax = 0.894 | k = −14→14 |
13440 measured reflections | l = −15→15 |
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)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0811P)2 + 0.7343P] where P = (Fo2 + 2Fc2)/3 |
3953 reflections | (Δ/σ)max < 0.001 |
271 parameters | Δρmax = 1.14 e Å−3 |
12 restraints | Δρmin = −0.45 e Å−3 |
[Cu(C7H3NO5)(C10H8N2)(H2O)]·3H2O | γ = 86.151 (2)° |
Mr = 472.89 | V = 1004.87 (6) Å3 |
Triclinic, P1 | Z = 2 |
a = 6.8293 (2) Å | Mo Kα radiation |
b = 11.8827 (4) Å | µ = 1.14 mm−1 |
c = 12.5673 (4) Å | T = 297 K |
α = 86.136 (2)° | 0.20 × 0.18 × 0.10 mm |
β = 81.584 (2)° |
Bruker SMART APEX area-detector diffractometer | 3953 independent reflections |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | 3133 reflections with I > 2σ(I) |
Tmin = 0.804, Tmax = 0.894 | Rint = 0.031 |
13440 measured reflections |
R[F2 > 2σ(F2)] = 0.045 | 12 restraints |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 1.03 | Δρmax = 1.14 e Å−3 |
3953 reflections | Δρmin = −0.45 e Å−3 |
271 parameters |
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.73423 (8) | 0.66865 (4) | 0.54386 (4) | 0.0387 (2) | |
N1 | 0.8064 (5) | 0.5462 (3) | 0.7427 (3) | 0.0340 (8) | |
N2 | 0.7508 (6) | 0.8345 (3) | 0.5462 (3) | 0.0434 (9) | |
N3 | 0.7073 (5) | 0.7095 (3) | 0.3898 (3) | 0.0399 (8) | |
C1 | 0.7578 (8) | 0.8909 (4) | 0.6340 (5) | 0.0544 (13) | |
H1 | 0.7615 | 0.8507 | 0.6998 | 0.065* | |
C2 | 0.7598 (8) | 1.0069 (4) | 0.6297 (6) | 0.0673 (17) | |
H2 | 0.7645 | 1.0449 | 0.6916 | 0.081* | |
C3 | 0.7546 (8) | 1.0655 (4) | 0.5315 (6) | 0.0687 (18) | |
H3 | 0.7577 | 1.1438 | 0.5264 | 0.082* | |
C4 | 0.7450 (8) | 1.0084 (4) | 0.4411 (5) | 0.0613 (15) | |
H4 | 0.7398 | 1.0476 | 0.3748 | 0.074* | |
C5 | 0.7430 (7) | 0.8909 (4) | 0.4501 (4) | 0.0464 (11) | |
C6 | 0.7264 (7) | 0.8198 (4) | 0.3611 (4) | 0.0455 (11) | |
C7 | 0.7262 (9) | 0.8595 (5) | 0.2544 (5) | 0.0705 (17) | |
H7 | 0.7398 | 0.9357 | 0.2347 | 0.085* | |
C8 | 0.7053 (10) | 0.7840 (6) | 0.1777 (5) | 0.0756 (18) | |
H8 | 0.7048 | 0.8091 | 0.1060 | 0.091* | |
C9 | 0.6854 (8) | 0.6722 (5) | 0.2089 (4) | 0.0621 (14) | |
H9 | 0.6705 | 0.6206 | 0.1587 | 0.074* | |
C10 | 0.6875 (7) | 0.6371 (4) | 0.3152 (4) | 0.0483 (11) | |
H10 | 0.6749 | 0.5611 | 0.3360 | 0.058* | |
C11 | 0.7941 (7) | 0.5565 (4) | 0.8504 (3) | 0.0403 (10) | |
C12 | 0.7898 (8) | 0.4624 (4) | 0.9192 (4) | 0.0544 (13) | |
H12 | 0.7823 | 0.4699 | 0.9929 | 0.065* | |
C13 | 0.7967 (9) | 0.3565 (4) | 0.8801 (4) | 0.0591 (14) | |
H13 | 0.7951 | 0.2922 | 0.9266 | 0.071* | |
C14 | 0.8059 (7) | 0.3481 (4) | 0.7708 (4) | 0.0473 (11) | |
H14 | 0.8098 | 0.2770 | 0.7435 | 0.057* | |
C15 | 0.8096 (6) | 0.4430 (3) | 0.7008 (3) | 0.0353 (9) | |
C16 | 0.7824 (8) | 0.6755 (4) | 0.8890 (3) | 0.0460 (11) | |
C17 | 0.8104 (7) | 0.4285 (3) | 0.5819 (3) | 0.0376 (9) | |
O1 | 0.4036 (5) | 0.6858 (3) | 0.6071 (3) | 0.0617 (10) | |
H1A | 0.3575 | 0.6869 | 0.6737 | 0.093* | |
H1B | 0.3193 | 0.6594 | 0.5732 | 0.093* | |
O2 | 0.6125 (6) | 0.7199 (3) | 0.9079 (3) | 0.0702 (11) | |
O3 | 0.9396 (6) | 0.7143 (3) | 0.9032 (3) | 0.0634 (10) | |
O4 | 0.7598 (5) | 0.5109 (2) | 0.5205 (2) | 0.0484 (8) | |
O5 | 0.8520 (5) | 0.3325 (2) | 0.5520 (3) | 0.0514 (8) | |
O6 | 0.8213 (5) | 0.6428 (2) | 0.6828 (2) | 0.0472 (8) | |
O7 | 0.6884 (6) | 0.3775 (3) | 0.1792 (3) | 0.0639 (10) | |
H7A | 0.8030 | 0.3448 | 0.1597 | 0.096* | |
H7B | 0.6013 | 0.3375 | 0.1596 | 0.096* | |
O8 | 0.5451 (13) | 0.0649 (6) | 0.0755 (9) | 0.199 (4) | |
H8A | 0.4633 | 0.1262 | 0.0799 | 0.299* | |
H8B | 0.6187 | 0.0809 | 0.1323 | 0.299* | |
O9 | 0.9391 (12) | 0.0685 (6) | 0.0931 (9) | 0.193 (4) | |
H9B | 0.9337 | 0.0859 | 0.0239 | 0.290* | |
H9A | 0.9730 | 0.1342 | 0.1132 | 0.290* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0540 (4) | 0.0304 (3) | 0.0327 (3) | −0.0019 (2) | −0.0102 (2) | 0.00015 (19) |
N1 | 0.037 (2) | 0.0344 (17) | 0.0310 (18) | −0.0007 (14) | −0.0097 (14) | 0.0005 (13) |
N2 | 0.043 (2) | 0.0346 (18) | 0.052 (2) | −0.0025 (16) | −0.0064 (17) | −0.0023 (16) |
N3 | 0.037 (2) | 0.043 (2) | 0.039 (2) | 0.0019 (15) | −0.0065 (16) | 0.0039 (15) |
C1 | 0.058 (3) | 0.039 (2) | 0.066 (3) | −0.003 (2) | −0.006 (3) | −0.011 (2) |
C2 | 0.056 (3) | 0.046 (3) | 0.104 (5) | −0.001 (2) | −0.012 (3) | −0.028 (3) |
C3 | 0.049 (3) | 0.033 (2) | 0.123 (6) | −0.002 (2) | −0.012 (3) | 0.001 (3) |
C4 | 0.042 (3) | 0.042 (3) | 0.097 (5) | −0.001 (2) | −0.011 (3) | 0.018 (3) |
C5 | 0.034 (3) | 0.040 (2) | 0.063 (3) | −0.0007 (19) | −0.005 (2) | 0.007 (2) |
C6 | 0.039 (3) | 0.047 (3) | 0.047 (3) | 0.0040 (19) | −0.004 (2) | 0.011 (2) |
C7 | 0.073 (4) | 0.066 (4) | 0.065 (4) | 0.003 (3) | −0.002 (3) | 0.028 (3) |
C8 | 0.084 (5) | 0.100 (5) | 0.038 (3) | 0.007 (4) | −0.008 (3) | 0.013 (3) |
C9 | 0.059 (4) | 0.088 (4) | 0.040 (3) | 0.000 (3) | −0.013 (2) | −0.003 (3) |
C10 | 0.047 (3) | 0.060 (3) | 0.039 (3) | 0.001 (2) | −0.012 (2) | −0.003 (2) |
C11 | 0.039 (3) | 0.048 (2) | 0.034 (2) | 0.0001 (19) | −0.0069 (18) | −0.0038 (18) |
C12 | 0.068 (4) | 0.062 (3) | 0.034 (2) | −0.002 (3) | −0.011 (2) | 0.005 (2) |
C13 | 0.075 (4) | 0.054 (3) | 0.047 (3) | −0.003 (3) | −0.014 (3) | 0.016 (2) |
C14 | 0.054 (3) | 0.039 (2) | 0.048 (3) | −0.002 (2) | −0.008 (2) | 0.0042 (19) |
C15 | 0.035 (2) | 0.035 (2) | 0.036 (2) | 0.0003 (17) | −0.0075 (17) | 0.0010 (16) |
C16 | 0.054 (3) | 0.055 (3) | 0.030 (2) | 0.001 (2) | −0.011 (2) | −0.0052 (19) |
C17 | 0.040 (2) | 0.034 (2) | 0.040 (2) | −0.0056 (17) | −0.0072 (19) | −0.0037 (17) |
O1 | 0.057 (2) | 0.091 (3) | 0.0394 (19) | −0.022 (2) | −0.0063 (16) | −0.0050 (17) |
O2 | 0.059 (3) | 0.072 (2) | 0.084 (3) | 0.011 (2) | −0.017 (2) | −0.032 (2) |
O3 | 0.060 (2) | 0.067 (2) | 0.069 (2) | −0.0102 (19) | −0.0181 (19) | −0.0174 (19) |
O4 | 0.077 (2) | 0.0356 (16) | 0.0361 (17) | 0.0006 (15) | −0.0208 (16) | −0.0035 (13) |
O5 | 0.076 (2) | 0.0313 (16) | 0.0492 (19) | 0.0016 (15) | −0.0160 (17) | −0.0059 (13) |
O6 | 0.076 (2) | 0.0322 (15) | 0.0362 (17) | −0.0070 (15) | −0.0180 (15) | 0.0010 (12) |
O7 | 0.060 (2) | 0.082 (3) | 0.049 (2) | −0.006 (2) | −0.0057 (17) | −0.0002 (18) |
O8 | 0.183 (8) | 0.102 (5) | 0.341 (13) | 0.055 (5) | −0.136 (8) | −0.074 (6) |
O9 | 0.153 (7) | 0.092 (5) | 0.327 (13) | −0.040 (5) | 0.007 (7) | −0.019 (6) |
Cu1—O4 | 1.910 (3) | C8—H8 | 0.9300 |
Cu1—O6 | 1.925 (3) | C9—C10 | 1.374 (7) |
Cu1—N2 | 1.984 (4) | C9—H9 | 0.9300 |
Cu1—N3 | 1.996 (4) | C10—H10 | 0.9300 |
Cu1—O1 | 2.282 (4) | C11—C12 | 1.366 (6) |
N1—O6 | 1.331 (4) | C11—C16 | 1.518 (6) |
N1—C11 | 1.357 (5) | C12—C13 | 1.376 (7) |
N1—C15 | 1.365 (5) | C12—H12 | 0.9300 |
N2—C1 | 1.336 (6) | C13—C14 | 1.376 (7) |
N2—C5 | 1.348 (6) | C13—H13 | 0.9300 |
N3—C10 | 1.340 (6) | C14—C15 | 1.382 (6) |
N3—C6 | 1.345 (6) | C14—H14 | 0.9300 |
C1—C2 | 1.376 (7) | C15—C17 | 1.515 (6) |
C1—H1 | 0.9300 | C16—O3 | 1.237 (6) |
C2—C3 | 1.380 (9) | C16—O2 | 1.239 (6) |
C2—H2 | 0.9300 | C17—O5 | 1.227 (5) |
C3—C4 | 1.373 (9) | C17—O4 | 1.266 (5) |
C3—H3 | 0.9300 | O1—H1A | 0.85 |
C4—C5 | 1.394 (7) | O1—H1B | 0.85 |
C4—H4 | 0.9300 | O7—H7A | 0.86 |
C5—C6 | 1.468 (7) | O7—H7B | 0.86 |
C6—C7 | 1.391 (7) | O8—H8A | 0.89 |
C7—C8 | 1.389 (9) | O8—H8B | 0.97 |
C7—H7 | 0.9300 | O9—H9B | 0.89 |
C8—C9 | 1.370 (9) | O9—H9A | 0.89 |
O4—Cu1—O6 | 91.68 (12) | C6—C7—H7 | 120.4 |
O4—Cu1—N2 | 169.20 (16) | C9—C8—C7 | 119.1 (5) |
O6—Cu1—N2 | 92.21 (14) | C9—C8—H8 | 120.4 |
O4—Cu1—N3 | 92.26 (14) | C7—C8—H8 | 120.4 |
O6—Cu1—N3 | 166.45 (15) | C8—C9—C10 | 119.4 (6) |
N2—Cu1—N3 | 81.76 (15) | C8—C9—H9 | 120.3 |
O4—Cu1—O1 | 99.39 (15) | C10—C9—H9 | 120.3 |
O6—Cu1—O1 | 96.04 (14) | N3—C10—C9 | 121.8 (5) |
N2—Cu1—O1 | 90.21 (15) | N3—C10—H10 | 119.1 |
N3—Cu1—O1 | 96.10 (14) | C9—C10—H10 | 119.1 |
O6—N1—C11 | 115.0 (3) | N1—C11—C12 | 120.1 (4) |
O6—N1—C15 | 123.6 (3) | N1—C11—C16 | 117.1 (4) |
C11—N1—C15 | 121.4 (4) | C12—C11—C16 | 122.8 (4) |
C1—N2—C5 | 120.2 (4) | C11—C12—C13 | 120.4 (5) |
C1—N2—Cu1 | 125.4 (3) | C11—C12—H12 | 119.8 |
C5—N2—Cu1 | 114.2 (3) | C13—C12—H12 | 119.8 |
C10—N3—C6 | 119.9 (4) | C12—C13—C14 | 118.5 (4) |
C10—N3—Cu1 | 126.0 (3) | C12—C13—H13 | 120.7 |
C6—N3—Cu1 | 113.9 (3) | C14—C13—H13 | 120.7 |
N2—C1—C2 | 121.9 (5) | C13—C14—C15 | 121.4 (5) |
N2—C1—H1 | 119.0 | C13—C14—H14 | 119.3 |
C2—C1—H1 | 119.0 | C15—C14—H14 | 119.3 |
C1—C2—C3 | 118.4 (6) | N1—C15—C14 | 118.2 (4) |
C1—C2—H2 | 120.8 | N1—C15—C17 | 122.9 (3) |
C3—C2—H2 | 120.8 | C14—C15—C17 | 118.9 (4) |
C4—C3—C2 | 120.2 (5) | O3—C16—O2 | 127.6 (5) |
C4—C3—H3 | 119.9 | O3—C16—C11 | 117.2 (4) |
C2—C3—H3 | 119.9 | O2—C16—C11 | 115.0 (4) |
C3—C4—C5 | 119.0 (5) | O5—C17—O4 | 123.5 (4) |
C3—C4—H4 | 120.5 | O5—C17—C15 | 115.9 (4) |
C5—C4—H4 | 120.5 | O4—C17—C15 | 120.5 (4) |
N2—C5—C4 | 120.3 (5) | Cu1—O1—H1A | 123.5 |
N2—C5—C6 | 115.0 (4) | Cu1—O1—H1B | 120.5 |
C4—C5—C6 | 124.7 (5) | H1A—O1—H1B | 109.6 |
N3—C6—C7 | 120.5 (5) | C17—O4—Cu1 | 129.6 (3) |
N3—C6—C5 | 114.9 (4) | N1—O6—Cu1 | 124.5 (2) |
C7—C6—C5 | 124.6 (5) | H7A—O7—H7B | 107.6 |
C8—C7—C6 | 119.3 (5) | H8A—O8—H8B | 96.9 |
C8—C7—H7 | 120.4 | H9B—O9—H9A | 100.1 |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O7i | 0.85 | 1.94 | 2.733 (5) | 154 |
O1—H1B···O5i | 0.85 | 2.09 | 2.867 (5) | 152 |
O1—H1B···O4i | 0.85 | 2.53 | 3.265 (5) | 144 |
O7—H7A···O3ii | 0.86 | 1.93 | 2.780 (6) | 171 |
O7—H7B···O2i | 0.86 | 1.97 | 2.813 (5) | 166 |
O8—H8A···O2i | 0.89 | 1.88 | 2.716 (8) | 157 |
O8—H8B···O9 | 0.97 | 2.17 | 2.735 (12) | 116 |
O9—H9A···O3ii | 0.89 | 1.92 | 2.768 (7) | 158 |
O9—H9B···O9iii | 0.89 | 2.46 | 2.930 (19) | 113 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+2, −y, −z. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C7H3NO5)(C10H8N2)(H2O)]·3H2O |
Mr | 472.89 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 297 |
a, b, c (Å) | 6.8293 (2), 11.8827 (4), 12.5673 (4) |
α, β, γ (°) | 86.136 (2), 81.584 (2), 86.151 (2) |
V (Å3) | 1004.87 (6) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.14 |
Crystal size (mm) | 0.20 × 0.18 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART APEX area-detector |
Absorption correction | Multi-scan SADABS (Sheldrick, 1996) |
Tmin, Tmax | 0.804, 0.894 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13440, 3953, 3133 |
Rint | 0.031 |
(sin θ/λ)max (Å−1) | 0.617 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.045, 0.140, 1.03 |
No. of reflections | 3953 |
No. of parameters | 271 |
No. of restraints | 12 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.14, −0.45 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O7i | 0.85 | 1.94 | 2.733 (5) | 154 |
O1—H1B···O5i | 0.85 | 2.09 | 2.867 (5) | 152 |
O1—H1B···O4i | 0.85 | 2.53 | 3.265 (5) | 144 |
O7—H7A···O3ii | 0.86 | 1.93 | 2.780 (6) | 171 |
O7—H7B···O2i | 0.86 | 1.97 | 2.813 (5) | 166 |
O8—H8A···O2i | 0.89 | 1.88 | 2.716 (8) | 157 |
O8—H8B···O9 | 0.97 | 2.17 | 2.735 (12) | 116 |
O9—H9A···O3ii | 0.89 | 1.92 | 2.768 (7) | 158 |
O9—H9B···O9iii | 0.89 | 2.46 | 2.930 (19) | 113 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+2, −y, −z. |
Many of the efforts have so far devoted to the study of transition-metal-based coordination polymers because of their potential applications as functional solid materials in ion exchange, catalysis, and optical electronic and magnetic devices (Moulton & Zaworotko, 2001; Wen et al., 2005). Pyridine-2,6-dicarboxylic acid N-oxide (pydco) shows limited steric hindrance and weak stacking interactions and can offer possibilities to form coordination polymers through a bridge formed by a carboxylate and N-oxide, which is a better electron donor than the ring N atom of pydco (Paul, 1984; Wen et al., 2005)
The Cu1 atom in the title complex, (I), has a distorted square-pyramidal coordination geometry (Fig.1). The basal plane formed by two N atoms from the 2,2'-pyridine ligand and two O atoms from the pydco ligand. The apical position is occupied by a water molecule. A long distance [2.905 (3) Å] between Cu1 and O5(2 - x, 1 - y, 1 - z) at the other apical position indicates a very weak interaction. In the crystal strucrure, the intermolecular hydrogen bonds between the lattice water molecules and the coordination water molecule, and between the lattice water molecules and carboxylate O atoms form a sheet structure (Table 1). The sheets are linked by π···π interactions, forming a three dimensional supramolecular structure.