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Acta Cryst. (2007). E63, m2823
https://doi.org/10.1107/S1600536807051963
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catena-Poly[[[(pyrazino[2,3-f][1,10]phenanthroline)copper(II)]-μ-4,4′-oxydibenzoato] monohydrate]

C.-B. Liu, Y. Liu, L. Lu and J. Sun
In the title compound, {[Cu(C14H8O5)(C14H8N4)]·H2O}n, the CuII atom adopts a distorted cis-CuN2O2 square-planar coordination geometry. 4,4′-Oxydibenzoate (L) ligands link the CuII atoms, generating a helical chain. Neighbouring chains are linked through π–π inter­actions between pyrazino[2,3-f][1,10]phenanthroline ligands with a centroid–centroid distance of ca 3.44 Å, resulting in a two-dimensional supra­molecular structure. The structure is completed by O—H...O hydrogen bonds.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807051963/hb2595sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807051963/hb2595Isup2.hkl
Contains datablock I

CCDC reference: 667225

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.037
  • wR factor = 0.093
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O2


Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2


Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1         (2)       2.05
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3


   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check
Comment top

Studies on metal dicarboxylato complexes with heteroaromatic N-donor chelating ligands are of current interest (Chen & Liu, 2002). Pyrazino[2,3-f][1,10]phenanthroline (Pyphen) as a new phen derivative possesses an extended aromatic system. We selected 4,4'-oxybis(benzoic acid) (H2L) as a linker and Pyphen as a secondary chelating ligand, and in combination with Cu2+ ions, generaed the new coordination polymer, [Cu(L)(Pyphen)].H2O, (I), which is reported here.

In compound (I) the CuII atom is four-coordinated by two Pyphen N atoms and two carboxylate O atoms, and exhibits a distorted square-planar coordination sphere (Table 1, Fig. 1). The L ligands link the CuII atoms to generate a distinctive helical chain structure (Fig. 2). The Pyphen ligands are attached on both sides of the chains. The neighbouring chains are linked through π-π interactions between Pyphen ligands with a π-π stacking distance of ca 3.44 Å, resulting in a two-dimensional supramolecular structure (Fig. 3). Finally, O—H···O hydrogen bonds involving the water molecule and carboxylate O atom acceptors (Table 2) complete the structure of (I).

Related literature top

For the crystal structure of the zinc 4,4'-oxybis(benzoate) adduct with bis(3-pyridylmethylene)-p-phenylenediamine, see Kim et al. (2005). For the crystal structure of the acid itself, see Dey & Desiraju (2005). For background, see: Chen & Liu (2002).

Experimental top

A mixture of CuCl2.2H2O (0.5 mmol), H2L (0.5 mmol), Pyphen (0.5 mmol), and H2O (500 mmol) was adjusted to pH = 5.5 by addition of aqueous NaOH solution, and heated at 453 K for six days. After the mixture was slowly cooled to room temperature, blue blocks of (I) resulted.

Refinement top

The C-bound H atoms were positioned geometrically (C—H = 0.93 Å) and refined as riding, with Uiso(H) = 1.2Ueq(C). The water H-atoms were located in a difference Fourier map, and their positions were freely refined with Uiso(H) = 1.2Ueq(O).

Structure description top

Studies on metal dicarboxylato complexes with heteroaromatic N-donor chelating ligands are of current interest (Chen & Liu, 2002). Pyrazino[2,3-f][1,10]phenanthroline (Pyphen) as a new phen derivative possesses an extended aromatic system. We selected 4,4'-oxybis(benzoic acid) (H2L) as a linker and Pyphen as a secondary chelating ligand, and in combination with Cu2+ ions, generaed the new coordination polymer, [Cu(L)(Pyphen)].H2O, (I), which is reported here.

In compound (I) the CuII atom is four-coordinated by two Pyphen N atoms and two carboxylate O atoms, and exhibits a distorted square-planar coordination sphere (Table 1, Fig. 1). The L ligands link the CuII atoms to generate a distinctive helical chain structure (Fig. 2). The Pyphen ligands are attached on both sides of the chains. The neighbouring chains are linked through π-π interactions between Pyphen ligands with a π-π stacking distance of ca 3.44 Å, resulting in a two-dimensional supramolecular structure (Fig. 3). Finally, O—H···O hydrogen bonds involving the water molecule and carboxylate O atom acceptors (Table 2) complete the structure of (I).

For the crystal structure of the zinc 4,4'-oxybis(benzoate) adduct with bis(3-pyridylmethylene)-p-phenylenediamine, see Kim et al. (2005). For the crystal structure of the acid itself, see Dey & Desiraju (2005). For background, see: Chen & Liu (2002).

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: PROCESS-AUTO (Rigaku, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1] Fig. 1. The structure of (I), showing displacement ellipsoids at the 30% probability level (H atoms have been omitted). Symmetry code: (i) -1/2 - x, y - 1/2, 1/2 - z.
[Figure 2] Fig. 2. View of the helical chain structure of (I).
[Figure 3] Fig. 3. View of the two-dimensional supramolecular structure of (1).
catena-Poly[[[(pyrazino[2,3-f][1,10]phenanthroline)copper(II)]-µ-4,4'- oxydibenzoato] monohydrate] top
Crystal data top
[Cu(C14H8O5)(C14H8N4)]·H2OF(000) = 1164
Mr = 570.00Dx = 1.614 Mg m−3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 16143 reflections
a = 5.8092 (12) Åθ = 3.0–27.5°
b = 14.635 (3) ŵ = 0.99 mm−1
c = 27.600 (6) ÅT = 293 K
β = 91.87 (3)°Block, blue
V = 2345.2 (8) Å30.22 × 0.19 × 0.18 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer		5350 independent reflections
Radiation source: rotor target4136 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
Detector resolution: 10.0 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = −6→7
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		k = −18→18
Tmin = 0.801, Tmax = 0.837l = −35→35
21478 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H atoms treated by a mixture of independent and constrained refinement
S = 0.93 w = 1/[σ2(Fo2) + (0.0434P)2 + 1.748P]
where P = (Fo2 + 2Fc2)/3
5350 reflections(Δ/σ)max < 0.001
358 parametersΔρmax = 0.38 e Å−3
3 restraintsΔρmin = −0.28 e Å−3
Crystal data top
[Cu(C14H8O5)(C14H8N4)]·H2OV = 2345.2 (8) Å3
Mr = 570.00Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.8092 (12) ŵ = 0.99 mm−1
b = 14.635 (3) ÅT = 293 K
c = 27.600 (6) Å0.22 × 0.19 × 0.18 mm
β = 91.87 (3)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer		5350 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		4136 reflections with I > 2σ(I)
Tmin = 0.801, Tmax = 0.837Rint = 0.042
21478 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0373 restraints
wR(F2) = 0.093H atoms treated by a mixture of independent and constrained refinement
S = 0.93Δρmax = 0.38 e Å−3
5350 reflectionsΔρmin = −0.28 e Å−3
358 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.4790 (4)0.12450 (17)−0.00903 (8)0.0361 (5)
H10.49970.10930.02350.043*
C20.6371 (4)0.09219 (17)−0.04221 (9)0.0388 (5)
H20.75960.0554−0.03180.047*
C30.6096 (4)0.11542 (17)−0.09034 (9)0.0388 (5)
H30.71190.0938−0.11290.047*
C40.4259 (4)0.17202 (15)−0.10503 (7)0.0315 (5)
C50.2744 (4)0.20030 (15)−0.06972 (7)0.0283 (4)
C60.0836 (4)0.25939 (15)−0.08175 (7)0.0281 (4)
C7−0.2261 (4)0.33950 (17)−0.05277 (8)0.0370 (5)
H7−0.31820.3559−0.02720.044*
C8−0.2754 (4)0.37489 (18)−0.09876 (9)0.0423 (6)
H8−0.39740.4154−0.10350.051*
C9−0.1446 (4)0.35019 (17)−0.13711 (8)0.0394 (5)
H9−0.17900.3726−0.16800.047*
C100.0412 (4)0.29078 (15)−0.12899 (7)0.0321 (5)
C110.1980 (4)0.26118 (16)−0.16618 (7)0.0359 (5)
C120.3847 (4)0.20461 (16)−0.15441 (7)0.0357 (5)
C130.4951 (6)0.2109 (2)−0.23221 (10)0.0637 (9)
H130.59600.1955−0.25640.076*
C140.3086 (6)0.2657 (2)−0.24421 (9)0.0639 (9)
H140.28750.2849−0.27620.077*
C15−0.1443 (4)0.3508 (2)0.07387 (8)0.0434 (6)
C16−0.2925 (4)0.38171 (17)0.11430 (7)0.0349 (5)
C17−0.2267 (4)0.45479 (18)0.14310 (9)0.0425 (6)
H17−0.08910.48480.13740.051*
C18−0.3623 (4)0.48415 (17)0.18046 (8)0.0421 (6)
H18−0.31580.53300.20000.051*
C19−0.5678 (4)0.43965 (17)0.18814 (7)0.0348 (5)
C20−0.6358 (4)0.36678 (18)0.15973 (8)0.0399 (6)
H20−0.77450.33740.16520.048*
C21−0.4979 (4)0.33725 (18)0.12300 (8)0.0397 (5)
H21−0.54290.28740.10410.048*
C22−0.4232 (4)0.51097 (18)0.33805 (8)0.0385 (5)
H22−0.29040.49360.35540.046*
C23−0.5780 (4)0.56945 (16)0.35915 (7)0.0320 (5)
C24−0.5366 (4)0.60147 (17)0.41048 (7)0.0363 (5)
C25−0.7731 (4)0.59633 (18)0.33245 (8)0.0407 (6)
H25−0.87730.63640.34600.049*
C26−0.8138 (4)0.5641 (2)0.28603 (8)0.0431 (6)
H26−0.94480.58230.26830.052*
C27−0.6593 (4)0.50457 (17)0.26594 (7)0.0356 (5)
C28−0.4628 (4)0.47786 (18)0.29149 (8)0.0414 (6)
H28−0.35840.43820.27770.050*
N10.3008 (3)0.17603 (13)−0.02252 (6)0.0306 (4)
N2−0.0514 (3)0.28303 (13)−0.04452 (6)0.0303 (4)
N30.5371 (4)0.17933 (17)−0.18796 (7)0.0514 (6)
N40.1586 (4)0.29205 (16)−0.21202 (7)0.0508 (6)
O1−0.2016 (3)0.27603 (14)0.05340 (6)0.0499 (5)
O20.0231 (4)0.3962 (2)0.06309 (8)0.0843 (9)
O1W0.3162 (5)0.4364 (2)−0.01300 (11)0.0905 (9)
HW110.314 (9)0.413 (3)0.0136 (15)0.136*
HW120.198 (6)0.474 (3)−0.0176 (17)0.136*
O3−0.7268 (3)0.47003 (14)0.22092 (6)0.0481 (5)
O4−0.3897 (3)0.56465 (15)0.43667 (6)0.0551 (5)
O5−0.6671 (3)0.66682 (14)0.42371 (6)0.0467 (4)
Cu10.05118 (5)0.22577 (2)0.018498 (8)0.03191 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0395 (12)0.0371 (13)0.0316 (11)−0.0004 (10)−0.0021 (9)0.0035 (9)
C20.0370 (12)0.0345 (13)0.0449 (13)0.0059 (10)−0.0003 (10)0.0003 (10)
C30.0383 (12)0.0361 (13)0.0425 (12)0.0002 (10)0.0084 (10)−0.0072 (10)
C40.0376 (11)0.0308 (11)0.0263 (10)−0.0045 (9)0.0038 (9)−0.0050 (8)
C50.0339 (11)0.0278 (11)0.0233 (9)−0.0033 (8)0.0025 (8)−0.0007 (8)
C60.0341 (11)0.0287 (11)0.0216 (9)−0.0035 (9)0.0021 (8)−0.0007 (8)
C70.0380 (12)0.0388 (13)0.0343 (11)0.0037 (10)0.0056 (9)−0.0010 (10)
C80.0442 (13)0.0402 (14)0.0421 (13)0.0059 (11)−0.0026 (11)0.0051 (11)
C90.0471 (13)0.0400 (14)0.0308 (11)−0.0028 (11)−0.0044 (10)0.0074 (10)
C100.0395 (12)0.0312 (12)0.0255 (10)−0.0032 (9)−0.0003 (9)0.0012 (8)
C110.0532 (14)0.0329 (12)0.0217 (9)−0.0064 (11)0.0049 (9)0.0001 (9)
C120.0494 (14)0.0339 (13)0.0243 (10)−0.0074 (10)0.0096 (9)−0.0057 (8)
C130.097 (2)0.064 (2)0.0325 (13)0.0064 (18)0.0293 (15)−0.0031 (13)
C140.108 (3)0.0623 (19)0.0226 (11)0.0064 (19)0.0156 (14)0.0029 (12)
C150.0414 (13)0.0634 (18)0.0258 (11)0.0038 (12)0.0059 (10)0.0018 (11)
C160.0395 (12)0.0404 (13)0.0250 (10)−0.0003 (10)0.0050 (9)−0.0009 (9)
C170.0419 (13)0.0452 (15)0.0407 (12)−0.0099 (11)0.0058 (10)−0.0019 (11)
C180.0521 (14)0.0376 (14)0.0364 (12)−0.0048 (11)−0.0015 (11)−0.0111 (10)
C190.0397 (12)0.0425 (13)0.0222 (9)0.0065 (10)−0.0001 (9)−0.0056 (9)
C200.0406 (13)0.0511 (15)0.0284 (10)−0.0091 (11)0.0066 (9)−0.0080 (10)
C210.0456 (13)0.0446 (14)0.0292 (11)−0.0083 (11)0.0061 (10)−0.0109 (10)
C220.0406 (12)0.0445 (14)0.0299 (10)0.0088 (11)−0.0048 (9)−0.0011 (10)
C230.0386 (12)0.0343 (12)0.0231 (9)−0.0011 (9)−0.0001 (8)−0.0001 (8)
C240.0416 (12)0.0445 (14)0.0227 (10)−0.0087 (11)0.0007 (9)−0.0023 (9)
C250.0433 (13)0.0492 (15)0.0296 (11)0.0140 (11)−0.0002 (10)−0.0095 (10)
C260.0400 (13)0.0599 (17)0.0291 (11)0.0158 (12)−0.0051 (10)−0.0094 (11)
C270.0388 (12)0.0439 (14)0.0240 (9)0.0037 (10)−0.0005 (9)−0.0085 (9)
C280.0439 (13)0.0462 (15)0.0338 (11)0.0140 (11)−0.0010 (10)−0.0083 (10)
N10.0348 (9)0.0332 (10)0.0237 (8)0.0000 (8)−0.0002 (7)0.0025 (7)
N20.0350 (9)0.0322 (10)0.0240 (8)0.0004 (8)0.0041 (7)0.0006 (7)
N30.0666 (15)0.0540 (14)0.0349 (11)0.0030 (12)0.0217 (10)−0.0061 (10)
N40.0791 (17)0.0493 (14)0.0242 (9)0.0031 (12)0.0051 (10)0.0051 (9)
O10.0619 (12)0.0558 (12)0.0328 (8)0.0094 (10)0.0170 (8)−0.0032 (8)
O20.0653 (14)0.134 (2)0.0556 (12)−0.0439 (15)0.0313 (11)−0.0251 (14)
O1W0.0792 (18)0.097 (2)0.098 (2)−0.0191 (15)0.0410 (16)−0.0156 (16)
O30.0406 (9)0.0732 (13)0.0304 (8)0.0079 (9)0.0001 (7)−0.0229 (8)
O40.0686 (12)0.0633 (13)0.0323 (9)0.0052 (10)−0.0163 (9)−0.0004 (9)
O50.0503 (10)0.0640 (12)0.0260 (8)0.0021 (9)0.0041 (7)−0.0141 (8)
Cu10.03902 (16)0.03777 (16)0.01924 (12)0.00211 (12)0.00540 (10)0.00198 (11)
Geometric parameters (Å, º) top
C1—N11.324 (3)C16—C171.379 (3)
C1—C21.401 (3)C16—C211.387 (3)
C1—H10.9300C17—C181.386 (3)
C2—C31.375 (3)C17—H170.9300
C2—H20.9300C18—C191.382 (3)
C3—C41.401 (3)C18—H180.9300
C3—H30.9300C19—C201.374 (3)
C4—C51.397 (3)C19—O31.387 (3)
C4—C121.456 (3)C20—C211.382 (3)
C5—N11.354 (3)C20—H200.9300
C5—C61.437 (3)C21—H210.9300
C6—N21.357 (3)C22—C281.386 (3)
C6—C101.397 (3)C22—C231.384 (3)
C7—N21.323 (3)C22—H220.9300
C7—C81.392 (3)C23—C251.389 (3)
C7—H70.9300C23—C241.504 (3)
C8—C91.371 (3)C24—O41.225 (3)
C8—H80.9300C24—O51.281 (3)
C9—C101.399 (3)C25—C261.379 (3)
C9—H90.9300C25—H250.9300
C10—C111.460 (3)C26—C271.380 (3)
C11—N41.356 (3)C26—H260.9300
C11—C121.394 (4)C27—C281.379 (3)
C12—N31.353 (3)C27—O31.386 (2)
C13—N31.321 (4)C28—H280.9300
C13—C141.380 (5)Cu1—N12.0052 (18)
C13—H130.9300Cu1—N22.0038 (18)
C14—N41.322 (4)Cu1—O11.9279 (17)
C14—H140.9300O1W—HW110.81 (3)
C15—O21.222 (3)O1W—HW120.89 (4)
C15—O11.271 (3)Cu1—O5i1.9165 (17)
C15—C161.501 (3)
N1—C1—C2122.1 (2)C19—C18—C17118.8 (2)
N1—C1—H1118.9C19—C18—H18120.6
C2—C1—H1118.9C17—C18—H18120.6
C3—C2—C1119.3 (2)C20—C19—C18120.8 (2)
C3—C2—H2120.3C20—C19—O3115.8 (2)
C1—C2—H2120.3C18—C19—O3123.1 (2)
C2—C3—C4119.3 (2)C19—C20—C21119.9 (2)
C2—C3—H3120.3C19—C20—H20120.1
C4—C3—H3120.3C21—C20—H20120.1
C5—C4—C3117.7 (2)C20—C21—C16120.2 (2)
C5—C4—C12117.9 (2)C20—C21—H21119.9
C3—C4—C12124.4 (2)C16—C21—H21119.9
N1—C5—C4122.7 (2)C28—C22—C23121.1 (2)
N1—C5—C6116.26 (18)C28—C22—H22119.5
C4—C5—C6121.07 (19)C23—C22—H22119.5
N2—C6—C10122.3 (2)C22—C23—C25118.9 (2)
N2—C6—C5116.04 (18)C22—C23—C24120.2 (2)
C10—C6—C5121.66 (19)C25—C23—C24120.9 (2)
N2—C7—C8121.5 (2)O4—C24—O5124.6 (2)
N2—C7—H7119.2O4—C24—C23120.4 (2)
C8—C7—H7119.2O5—C24—C23115.0 (2)
C9—C8—C7120.2 (2)C26—C25—C23120.5 (2)
C9—C8—H8119.9C26—C25—H25119.7
C7—C8—H8119.9C23—C25—H25119.7
C8—C9—C10119.0 (2)C25—C26—C27119.7 (2)
C8—C9—H9120.5C25—C26—H26120.1
C10—C9—H9120.5C27—C26—H26120.1
C6—C10—C9117.7 (2)C28—C27—C26120.8 (2)
C6—C10—C11117.6 (2)C28—C27—O3124.1 (2)
C9—C10—C11124.6 (2)C26—C27—O3114.9 (2)
N4—C11—C12121.4 (2)C27—C28—C22119.0 (2)
N4—C11—C10117.8 (2)C27—C28—H28120.5
C12—C11—C10120.71 (19)C22—C28—H28120.5
N3—C12—C11121.6 (2)C1—N1—C5118.86 (18)
N3—C12—C4117.4 (2)C1—N1—Cu1128.39 (15)
C11—C12—C4121.01 (19)C5—N1—Cu1112.75 (14)
N3—C13—C14123.1 (2)C7—N2—C6119.19 (18)
N3—C13—H13118.5C7—N2—Cu1127.99 (15)
C14—C13—H13118.5C6—N2—Cu1112.81 (14)
N4—C14—C13122.5 (2)C13—N3—C12115.6 (3)
N4—C14—H14118.7C14—N4—C11115.8 (3)
C13—C14—H14118.7C15—O1—Cu1110.98 (16)
O2—C15—O1124.0 (2)HW11—O1W—HW12111 (3)
O2—C15—C16119.8 (3)C27—O3—C19121.76 (18)
O1—C15—C16116.2 (2)C24—O5—Cu1ii112.20 (15)
C17—C16—C21119.2 (2)O5i—Cu1—O190.49 (8)
C17—C16—C15120.5 (2)O5i—Cu1—N2175.81 (7)
C21—C16—C15120.3 (2)O1—Cu1—N293.69 (8)
C16—C17—C18121.0 (2)O5i—Cu1—N193.75 (8)
C16—C17—H17119.5O1—Cu1—N1175.61 (7)
C18—C17—H17119.5N2—Cu1—N182.06 (7)
Symmetry codes: (i) −x−1/2, y−1/2, −z+1/2; (ii) −x−1/2, y+1/2, −z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—HW11···O20.81 (3)2.22 (5)2.808 (3)129 (4)

Experimental details

Crystal data
Chemical formula[Cu(C14H8O5)(C14H8N4)]·H2O
Mr570.00
Crystal system, space groupMonoclinic, P21/n
Temperature (K)293
a, b, c (Å)5.8092 (12), 14.635 (3), 27.600 (6)
β (°) 91.87 (3)
V (Å3)2345.2 (8)
Z4
Radiation typeMo Kα
µ (mm−1)0.99
Crystal size (mm)0.22 × 0.19 × 0.18
Data collection
DiffractometerRigaku R-AXIS RAPID
Absorption correctionMulti-scan
(ABSCOR; Higashi, 1995)
Tmin, Tmax0.801, 0.837
No. of measured, independent and
observed [I > 2σ(I)] reflections		21478, 5350, 4136
Rint0.042
(sin θ/λ)max (Å−1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.037, 0.093, 0.93
No. of reflections5350
No. of parameters358
No. of restraints3
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.38, −0.28

Computer programs: PROCESS-AUTO (Rigaku, 1998), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL-Plus (Sheldrick, 1990).

Selected bond lengths (Å) top
Cu1—N12.0052 (18)Cu1—O11.9279 (17)
Cu1—N22.0038 (18)Cu1—O5i1.9165 (17)
Symmetry code: (i) −x−1/2, y−1/2, −z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—HW11···O20.81 (3)2.22 (5)2.808 (3)129 (4)
 

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