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Acta Cryst. (2007). E63, m2351-m2352
https://doi.org/10.1107/S1600536807034691
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(2,2′-Bipyridine-κ2N,N′)[3-(2-oxido­benzyl­ideneamino)propanoato-κ3O,N,O′]copper(II) dihydrate

J.-M. Xie, G.-Q. Zhao, M. Shao, H. Liu and X.-J. Lu
In the title compound, [Cu(C10H9NO3)(C10H8N2)]·2H2O, the CuII atom is five-coordinated in a distorted square-pyramidal geometry. The basal positions are occupied by three donor atoms from the tridentate Schiff base ligand and by one N atom from a 2,2′-bipyridine ligand. The apical position is occupied by the other N atom of the 2,2′-bipyridine ligand. The solvent water mol­ecules link adjacent complex mol­ecules through O—H...O hydrogen bonds into a chain running along the [\overline{1}01] direction.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807034691/ci2408sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807034691/ci2408Isup2.hkl
Contains datablock I

CCDC reference: 660113

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.029
  • wR factor = 0.080
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C16    -   C17     ..       5.01 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.842(10) ......       4.00 su-Ra
              O4   -H4A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Ra
              O5   -H5B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.842(10) ......       4.00 su-Ra
              O4   -H4A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Ra
              O5   -H5B     1.555   1.555


Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1         (2)       2.26
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6


   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
   2 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check
Comment top

Considerable efforts have been devoted to copper(II) complexes of tridentate Schiff base ligands of N-alkylidene or N-arylidene aminoacidato type due to their structural richness, electrochemical properties as well as a potential model for a number of important biological systems (Raso et al., 1996, 1999). Several stuctural studies have been performed on Schiff base copper(II) complexes derived from salicylaldehyde and animo acids (Reddy et al., 2002; Wang et al., 2005; Warda, 1997, 1998a,b,c). We report here the crystal structure of the title CuII complex.

The structure consists of discrete monomeric square-pyramidal CuII complex (Fig. 1 and Table 1). The basal positions are occupied by three donor atoms from the tridentate Schiff base ligand, which furnishes an ONO donor set, with the fourth position occupied by one N atom from the 2,2'-bipyridine ligand. The axial position is occupied by the other N atom of the 2,2'-bipyridine igand. The Cu atom is displaced from the O1/O2/N1/N3 basal plane toward the N2 atom by 0.2038 (2) Å.

The 2,2'-bipyridine ligand is essentially planar and it forms a dihedral angle of 81.95 (10)° with the benzene ring of the Schiff base ligand.

The crystal structure is stabilized by O—H···O type hydrogen bonds (Table 2). The lattice water molecules link adjacent complex molecules through O—H···O hydrogen bonds into a chain running along the [1 0 1] direction (Fig. 2). The closest Cu···Cu separation in the chain is 5.701 Å.

Related literature top

For synthesis, see: Plesch et al. (1997). For related literature, see: Raso et al. (1996, 1999). For related structures, see: Reddy et al. (2002); Wang et al. (2005); Warda (1997, 1998a,b,c).

Experimental top

The title compound was synthesized by a literature method (Plesch et al., 1997). The method of synthesis was as follows: To a solution of β-alanine (1 mmol) and lithium hydroxide monohydrate (1 mmol) in methanol (10 ml) was added a solution of salicylaldehyde (1 mmol) in methanol(10 ml). The yellow solution was stirred for 1 h at room temperature prior to cooling in an ice bath. The resultant mixture was added dropwise to a mixture of copper(II) acetate monohydrate (1 mmol) and 2,2'-bipyridine (1 mmol) in an aqueous methanolic solution (20 ml, 1:1 v/v), and heated with stirring for 2 h at 333 K. The dark green solution was filtered and left for several days. The resulting dark-blue crystals were filtered off, washed with water, and dried under vacuum. Analysis found: C 53.75, H 4.74, N 9.40%; calculated: C 53.29, H 4.56, N 9.77%.

Refinement top

The water H atoms were located in a difference Fourier map and were refined with distance restraints of O—H = 0.84 (1) Å and H···H = 1.37 (2) Å. C-bound H atoms were placed in geometrically idealized positions (C—H = 0.93 or 0.97 Å) and refined as riding, with Uiso(H) = 1.2Ueq(C).

Structure description top

Considerable efforts have been devoted to copper(II) complexes of tridentate Schiff base ligands of N-alkylidene or N-arylidene aminoacidato type due to their structural richness, electrochemical properties as well as a potential model for a number of important biological systems (Raso et al., 1996, 1999). Several stuctural studies have been performed on Schiff base copper(II) complexes derived from salicylaldehyde and animo acids (Reddy et al., 2002; Wang et al., 2005; Warda, 1997, 1998a,b,c). We report here the crystal structure of the title CuII complex.

The structure consists of discrete monomeric square-pyramidal CuII complex (Fig. 1 and Table 1). The basal positions are occupied by three donor atoms from the tridentate Schiff base ligand, which furnishes an ONO donor set, with the fourth position occupied by one N atom from the 2,2'-bipyridine ligand. The axial position is occupied by the other N atom of the 2,2'-bipyridine igand. The Cu atom is displaced from the O1/O2/N1/N3 basal plane toward the N2 atom by 0.2038 (2) Å.

The 2,2'-bipyridine ligand is essentially planar and it forms a dihedral angle of 81.95 (10)° with the benzene ring of the Schiff base ligand.

The crystal structure is stabilized by O—H···O type hydrogen bonds (Table 2). The lattice water molecules link adjacent complex molecules through O—H···O hydrogen bonds into a chain running along the [1 0 1] direction (Fig. 2). The closest Cu···Cu separation in the chain is 5.701 Å.

For synthesis, see: Plesch et al. (1997). For related literature, see: Raso et al. (1996, 1999). For related structures, see: Reddy et al. (2002); Wang et al. (2005); Warda (1997, 1998a,b,c).

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound, showing 30% probability displacement ellipsoids and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines.
[Figure 2] Fig. 2. Part of a hydrogen-bonded (dashed lines) chain of the title compound.
(2,2'-Bipyridine-κ2N,N')[3-(2-oxidobenzylideneamino)propanoato- κ3O,N,O']copper(II) dihydrate top
Crystal data top
[Cu(C10H9NO3)(C10H8N2)]·2H2OF(000) = 1848
Mr = 446.94Dx = 1.518 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 4685 reflections
a = 15.1164 (14) Åθ = 2.3–26.8°
b = 13.1426 (12) ŵ = 1.16 mm−1
c = 19.6898 (19) ÅT = 298 K
β = 91.204 (1)°Block, dark green
V = 3910.9 (6) Å30.30 × 0.20 × 0.20 mm
Z = 8
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		3427 independent reflections
Radiation source: fine-focus sealed tube2954 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −17→12
Tmin = 0.723, Tmax = 0.802k = −14→15
9940 measured reflectionsl = −23→22
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.029H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.080 w = 1/[σ2(Fo2) + (0.0435P)2 + 2.2382P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.002
3427 reflectionsΔρmax = 0.21 e Å−3
279 parametersΔρmin = −0.30 e Å−3
6 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00067 (11)
Crystal data top
[Cu(C10H9NO3)(C10H8N2)]·2H2OV = 3910.9 (6) Å3
Mr = 446.94Z = 8
Monoclinic, C2/cMo Kα radiation
a = 15.1164 (14) ŵ = 1.16 mm−1
b = 13.1426 (12) ÅT = 298 K
c = 19.6898 (19) Å0.30 × 0.20 × 0.20 mm
β = 91.204 (1)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		3427 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		2954 reflections with I > 2σ(I)
Tmin = 0.723, Tmax = 0.802Rint = 0.019
9940 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0296 restraints
wR(F2) = 0.080H atoms treated by a mixture of independent and constrained refinement
S = 1.04Δρmax = 0.21 e Å−3
3427 reflectionsΔρmin = −0.30 e Å−3
279 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
Cu10.087909 (17)0.740584 (18)0.423632 (12)0.03594 (12)
C1−0.05975 (15)0.62930 (18)0.32611 (11)0.0488 (6)
H1−0.07670.69420.31230.059*
C2−0.10048 (18)0.5472 (2)0.29577 (13)0.0599 (7)
H2−0.14420.55600.26230.072*
C3−0.07487 (19)0.4520 (2)0.31624 (14)0.0643 (7)
H3−0.10100.39490.29650.077*
C4−0.01062 (18)0.44065 (18)0.36590 (13)0.0551 (6)
H40.00660.37620.38050.066*
C50.02824 (14)0.52682 (15)0.39396 (10)0.0379 (5)
C60.09825 (14)0.52231 (15)0.44798 (10)0.0369 (5)
C70.13000 (17)0.43154 (17)0.47509 (12)0.0517 (6)
H70.10830.36970.45880.062*
C80.19355 (17)0.4334 (2)0.52598 (13)0.0580 (7)
H80.21570.37290.54400.070*
C90.22382 (17)0.5243 (2)0.54970 (13)0.0598 (7)
H90.26620.52720.58450.072*
C100.19027 (16)0.61197 (19)0.52099 (12)0.0536 (6)
H100.21060.67420.53740.064*
C110.19829 (15)0.77373 (17)0.30493 (11)0.0424 (5)
C120.26208 (17)0.7385 (2)0.25875 (14)0.0548 (6)
H120.29240.67840.26810.066*
C130.28013 (18)0.7913 (3)0.20050 (13)0.0655 (7)
H130.32190.76570.17100.079*
C140.23770 (18)0.8812 (2)0.18480 (13)0.0660 (8)
H140.25180.91730.14590.079*
C150.17490 (17)0.9164 (2)0.22715 (12)0.0559 (6)
H150.14580.97690.21650.067*
C160.15252 (14)0.86370 (17)0.28690 (10)0.0418 (5)
C170.08414 (15)0.90614 (16)0.32727 (11)0.0440 (5)
H170.06040.96770.31240.053*
C18−0.01486 (18)0.93121 (18)0.41580 (12)0.0564 (7)
H18A−0.04450.97420.38230.068*
H18B0.01470.97520.44860.068*
C19−0.08308 (16)0.86842 (19)0.45159 (12)0.0537 (6)
H19A−0.13170.91220.46420.064*
H19B−0.10640.81740.42040.064*
C20−0.04692 (16)0.81623 (16)0.51415 (11)0.0458 (5)
N10.12982 (12)0.61166 (13)0.47065 (9)0.0392 (4)
N20.00289 (12)0.62053 (13)0.37434 (8)0.0386 (4)
N30.05187 (12)0.86882 (12)0.38171 (9)0.0397 (4)
O10.18482 (11)0.72290 (12)0.36108 (9)0.0495 (4)
O20.02817 (13)0.77239 (13)0.50911 (8)0.0566 (5)
O3−0.08925 (12)0.81717 (15)0.56686 (8)0.0650 (5)
O40.33568 (19)0.6129 (2)0.40144 (16)0.1006 (8)
O50.0196 (2)0.8368 (3)0.68258 (17)0.1303 (11)
H4A0.357 (3)0.636 (4)0.4383 (17)0.21 (3)*
H4B0.2906 (15)0.649 (2)0.3917 (17)0.109 (13)*
H5B−0.020 (2)0.842 (3)0.6523 (19)0.18 (2)*
H5A0.019 (2)0.7785 (12)0.6976 (15)0.175 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.03707 (18)0.03392 (16)0.03682 (17)0.00184 (10)0.00015 (11)0.00119 (10)
C10.0478 (14)0.0539 (14)0.0445 (13)0.0022 (11)−0.0044 (11)0.0002 (10)
C20.0521 (16)0.0751 (18)0.0519 (15)−0.0081 (14)−0.0098 (12)−0.0098 (13)
C30.0676 (18)0.0602 (16)0.0647 (17)−0.0211 (14)−0.0041 (14)−0.0147 (13)
C40.0631 (16)0.0423 (13)0.0599 (15)−0.0082 (12)0.0027 (13)−0.0037 (11)
C50.0383 (12)0.0373 (11)0.0384 (11)−0.0011 (9)0.0103 (9)−0.0020 (9)
C60.0356 (11)0.0391 (11)0.0365 (11)0.0040 (9)0.0104 (9)0.0039 (9)
C70.0589 (15)0.0406 (12)0.0560 (15)0.0061 (11)0.0133 (12)0.0069 (10)
C80.0527 (15)0.0612 (16)0.0605 (16)0.0184 (13)0.0066 (13)0.0249 (13)
C90.0491 (15)0.0760 (18)0.0539 (15)0.0065 (14)−0.0047 (12)0.0183 (13)
C100.0502 (14)0.0593 (15)0.0508 (14)−0.0011 (12)−0.0094 (12)0.0054 (11)
C110.0356 (12)0.0519 (13)0.0398 (12)−0.0081 (10)0.0011 (10)−0.0061 (10)
C120.0384 (13)0.0690 (16)0.0571 (16)0.0005 (11)0.0072 (12)−0.0090 (12)
C130.0431 (15)0.107 (2)0.0465 (15)−0.0073 (16)0.0091 (12)−0.0115 (15)
C140.0566 (16)0.101 (2)0.0409 (14)−0.0149 (16)0.0046 (12)0.0101 (14)
C150.0558 (15)0.0680 (16)0.0439 (14)−0.0074 (13)−0.0002 (12)0.0093 (11)
C160.0421 (12)0.0479 (12)0.0353 (11)−0.0058 (10)0.0009 (10)−0.0019 (9)
C170.0521 (14)0.0374 (11)0.0424 (12)0.0003 (10)−0.0031 (10)0.0038 (9)
C180.0752 (18)0.0435 (13)0.0511 (14)0.0196 (12)0.0162 (13)0.0044 (11)
C190.0484 (14)0.0637 (15)0.0493 (14)0.0162 (12)0.0058 (11)−0.0034 (12)
C200.0558 (15)0.0395 (12)0.0426 (13)−0.0031 (11)0.0082 (11)−0.0034 (9)
N10.0394 (10)0.0391 (10)0.0390 (10)0.0013 (8)−0.0002 (8)0.0034 (7)
N20.0388 (10)0.0402 (10)0.0368 (9)0.0005 (8)−0.0002 (8)−0.0001 (7)
N30.0464 (11)0.0356 (9)0.0372 (10)0.0031 (8)0.0017 (8)−0.0008 (7)
O10.0432 (9)0.0496 (9)0.0561 (10)0.0093 (7)0.0124 (8)0.0095 (7)
O20.0693 (12)0.0632 (10)0.0374 (9)0.0224 (9)0.0069 (8)0.0048 (7)
O30.0732 (13)0.0702 (13)0.0526 (11)0.0028 (10)0.0231 (10)0.0038 (9)
O40.0858 (18)0.0991 (18)0.116 (2)0.0421 (15)−0.0096 (16)−0.0057 (16)
O50.097 (2)0.189 (4)0.104 (2)−0.011 (2)−0.0175 (18)0.046 (2)
Geometric parameters (Å, º) top
Cu1—O11.9475 (16)C11—C161.412 (3)
Cu1—N31.9492 (17)C11—C121.417 (3)
Cu1—O21.9715 (17)C12—C131.373 (4)
Cu1—N12.0261 (17)C12—H120.93
Cu1—N22.2429 (17)C13—C141.377 (4)
C1—N21.332 (3)C13—H130.93
C1—C21.373 (3)C14—C151.358 (4)
C1—H10.93C14—H140.93
C2—C31.368 (4)C15—C161.412 (3)
C2—H20.93C15—H150.93
C3—C41.372 (4)C16—C171.430 (3)
C3—H30.93C17—N31.284 (3)
C4—C51.385 (3)C17—H170.93
C4—H40.93C18—N31.473 (3)
C5—N21.344 (3)C18—C191.507 (3)
C5—C61.486 (3)C18—H18A0.97
C6—N11.341 (3)C18—H18B0.97
C6—C71.388 (3)C19—C201.503 (3)
C7—C81.374 (4)C19—H19A0.97
C7—H70.93C19—H19B0.97
C8—C91.359 (4)C20—O31.231 (3)
C8—H80.93C20—O21.279 (3)
C9—C101.376 (3)O4—H4A0.842 (10)
C9—H90.93O4—H4B0.847 (10)
C10—N11.334 (3)O5—H5B0.842 (10)
C10—H100.93O5—H5A0.822 (10)
C11—O11.311 (3)
O1—Cu1—N392.45 (7)C11—C12—H12119.3
O1—Cu1—O2158.33 (8)C12—C13—C14121.4 (3)
N3—Cu1—O292.82 (7)C12—C13—H13119.3
O1—Cu1—N187.53 (7)C14—C13—H13119.3
N3—Cu1—N1176.87 (7)C15—C14—C13118.9 (3)
O2—Cu1—N186.08 (7)C15—C14—H14120.6
O1—Cu1—N294.25 (7)C13—C14—H14120.6
N3—Cu1—N2105.81 (7)C14—C15—C16121.8 (3)
O2—Cu1—N2104.48 (7)C14—C15—H15119.1
N1—Cu1—N277.31 (7)C16—C15—H15119.1
N2—C1—C2123.2 (2)C11—C16—C15119.7 (2)
N2—C1—H1118.4C11—C16—C17122.9 (2)
C2—C1—H1118.4C15—C16—C17117.4 (2)
C3—C2—C1118.0 (2)N3—C17—C16127.3 (2)
C3—C2—H2121.0N3—C17—H17116.3
C1—C2—H2121.0C16—C17—H17116.3
C2—C3—C4120.1 (2)N3—C18—C19112.96 (19)
C2—C3—H3120.0N3—C18—H18A109.0
C4—C3—H3120.0C19—C18—H18A109.0
C3—C4—C5118.9 (2)N3—C18—H18B109.0
C3—C4—H4120.5C19—C18—H18B109.0
C5—C4—H4120.5H18A—C18—H18B107.8
N2—C5—C4121.2 (2)C20—C19—C18113.1 (2)
N2—C5—C6115.90 (17)C20—C19—H19A109.0
C4—C5—C6122.85 (19)C18—C19—H19A109.0
N1—C6—C7120.4 (2)C20—C19—H19B109.0
N1—C6—C5116.53 (17)C18—C19—H19B109.0
C7—C6—C5123.0 (2)H19A—C19—H19B107.8
C8—C7—C6119.7 (2)O3—C20—O2123.2 (2)
C8—C7—H7120.1O3—C20—C19120.0 (2)
C6—C7—H7120.1O2—C20—C19116.8 (2)
C9—C8—C7119.4 (2)C10—N1—C6118.93 (19)
C9—C8—H8120.3C10—N1—Cu1122.66 (15)
C7—C8—H8120.3C6—N1—Cu1118.33 (14)
C8—C9—C10118.5 (2)C1—N2—C5118.58 (19)
C8—C9—H9120.8C1—N2—Cu1129.79 (15)
C10—C9—H9120.8C5—N2—Cu1111.28 (13)
N1—C10—C9122.9 (2)C17—N3—C18116.33 (18)
N1—C10—H10118.5C17—N3—Cu1125.17 (15)
C9—C10—H10118.5C18—N3—Cu1118.45 (14)
O1—C11—C16123.7 (2)C11—O1—Cu1127.19 (14)
O1—C11—C12119.6 (2)C20—O2—Cu1125.81 (15)
C16—C11—C12116.7 (2)H4A—O4—H4B107 (2)
C13—C12—C11121.4 (3)H5B—O5—H5A108 (2)
C13—C12—H12119.3
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O2i0.84 (1)2.34 (3)3.075 (4)146 (5)
O4—H4B···O10.85 (1)1.96 (1)2.801 (3)174 (3)
O5—H5B···O30.84 (1)1.99 (2)2.794 (4)160 (5)
Symmetry code: (i) −x+1/2, −y+3/2, −z+1.

Experimental details

Crystal data
Chemical formula[Cu(C10H9NO3)(C10H8N2)]·2H2O
Mr446.94
Crystal system, space groupMonoclinic, C2/c
Temperature (K)298
a, b, c (Å)15.1164 (14), 13.1426 (12), 19.6898 (19)
β (°) 91.204 (1)
V (Å3)3910.9 (6)
Z8
Radiation typeMo Kα
µ (mm−1)1.16
Crystal size (mm)0.30 × 0.20 × 0.20
Data collection
DiffractometerBruker SMART APEXII CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.723, 0.802
No. of measured, independent and
observed [I > 2σ(I)] reflections		9940, 3427, 2954
Rint0.019
(sin θ/λ)max (Å−1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.029, 0.080, 1.04
No. of reflections3427
No. of parameters279
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.21, −0.30

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Sheldrick, 2000), SHELXTL.

Selected geometric parameters (Å, º) top
Cu1—O11.9475 (16)Cu1—N12.0261 (17)
Cu1—N31.9492 (17)Cu1—N22.2429 (17)
Cu1—O21.9715 (17)
O1—Cu1—N392.45 (7)O2—Cu1—N186.08 (7)
O1—Cu1—O2158.33 (8)O1—Cu1—N294.25 (7)
N3—Cu1—O292.82 (7)N3—Cu1—N2105.81 (7)
O1—Cu1—N187.53 (7)O2—Cu1—N2104.48 (7)
N3—Cu1—N1176.87 (7)N1—Cu1—N277.31 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O2i0.842 (10)2.34 (3)3.075 (4)146 (5)
O4—H4B···O10.847 (10)1.96 (1)2.801 (3)174 (3)
O5—H5B···O30.842 (10)1.99 (2)2.794 (4)160 (5)
Symmetry code: (i) −x+1/2, −y+3/2, −z+1.
 

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