metal-organic compounds
{6,6′-Dimethoxy-2,2′-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
aCollege of Chemical Engineering, Northwest University, Xi'an 710069, Shaanxi, People's Republic of China, and bCollege of Chemistry and Chemical Engineering, Xi'an University of Science and Technology, Xi'an 710054, Shaanxi, People's Republic of China
*Correspondence e-mail: lu78441@yahoo.com.cn
In the title compound, [Cu(C22H24N2O4)]·H2O, the CuII atom is four-coordinated in a distorted planar geometry with a mean deviation of 0.1164 (2) Å for the plane generated by the ligating atoms of the salen-type Schiff base ligand. In the crystal, O(water)—H⋯O and C—H⋯O hydrogen bonds form a three-dimensional-network.
Related literature
For the synthetic method, see: Marinovich et al. (1999). For related structures, see: Tang (2009); Ji & Lu (2010).
Experimental
Crystal data
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Refinement
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Data collection: SMART (Bruker, 2001); cell SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL and local programs.
Supporting information
10.1107/S1600536812044625/qm2087sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812044625/qm2087Isup2.hkl
The compound was prepared according to previous reported method of Marinovich (1999). Crystals suitable for the X-ray diffraction study were obtained upon recrystallization from N,N-dimethylformamide and water.
H atoms were positioned geometrically and refined using a riding model with C—H = 0.95–0.99 Å and with Uiso(H) = 1.2 times Ueq(C).Water H atoms were located in a difference-Fourier synthesis and refined with constraint O—H = 0.82 Å, H—H distance 1.35 Å and Uiso(H) = 1.5Ueq(O).
Data collection: SMART (Bruker, 2001); cell
SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and local programs.Fig. 1. The molecular structure of (I), with atom labels and 50% probability displacement ellipsoids for non-H atoms. | |
Fig. 2. The packing diagram of (I), viewing from c axis direction. |
[Cu(C22H24N2O4)]·H2O | F(000) = 964 |
Mr = 462.00 | Dx = 1.490 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 5789 reflections |
a = 11.2116 (13) Å | θ = 1.9–25.3° |
b = 10.5256 (12) Å | µ = 1.10 mm−1 |
c = 18.171 (7) Å | T = 296 K |
β = 106.185 (2)° | Block, dark green |
V = 2059.4 (9) Å3 | 0.38 × 0.24 × 0.21 mm |
Z = 4 |
Bruker SMART 1K CCD area-detector diffractometer | 3670 independent reflections |
Radiation source: fine-focus sealed tube | 2859 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.048 |
thin–slice ω scans | θmax = 25.1°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2004) | h = −13→11 |
Tmin = 0.736, Tmax = 0.794 | k = −12→8 |
10265 measured reflections | l = −21→21 |
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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.105 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0397P)2 + 0.7087P] where P = (Fo2 + 2Fc2)/3 |
3670 reflections | (Δ/σ)max < 0.001 |
279 parameters | Δρmax = 0.30 e Å−3 |
3 restraints | Δρmin = −0.30 e Å−3 |
[Cu(C22H24N2O4)]·H2O | V = 2059.4 (9) Å3 |
Mr = 462.00 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 11.2116 (13) Å | µ = 1.10 mm−1 |
b = 10.5256 (12) Å | T = 296 K |
c = 18.171 (7) Å | 0.38 × 0.24 × 0.21 mm |
β = 106.185 (2)° |
Bruker SMART 1K CCD area-detector diffractometer | 3670 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2004) | 2859 reflections with I > 2σ(I) |
Tmin = 0.736, Tmax = 0.794 | Rint = 0.048 |
10265 measured reflections |
R[F2 > 2σ(F2)] = 0.050 | 3 restraints |
wR(F2) = 0.105 | H-atom parameters constrained |
S = 1.05 | Δρmax = 0.30 e Å−3 |
3670 reflections | Δρmin = −0.30 e Å−3 |
279 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 | 0.14977 (4) | 0.96825 (4) | 0.16126 (2) | 0.03146 (16) | |
N2 | 0.2322 (3) | 1.0281 (3) | 0.08566 (17) | 0.0313 (7) | |
O3 | 0.0574 (2) | 0.8409 (2) | 0.09541 (14) | 0.0360 (6) | |
O2 | 0.0640 (2) | 0.9319 (2) | 0.23616 (14) | 0.0395 (6) | |
N1 | 0.2692 (3) | 1.0751 (3) | 0.23096 (17) | 0.0339 (7) | |
C15 | 0.2008 (3) | 0.9961 (3) | 0.0149 (2) | 0.0336 (9) | |
H15A | 0.2363 | 1.0418 | −0.0175 | 0.040* | |
C21 | 0.0524 (3) | 0.8231 (3) | 0.0229 (2) | 0.0313 (8) | |
C8 | 0.2583 (3) | 1.1234 (3) | 0.2941 (2) | 0.0344 (9) | |
H8A | 0.3200 | 1.1787 | 0.3207 | 0.041* | |
O4 | −0.0811 (3) | 0.6552 (3) | 0.02914 (16) | 0.0543 (8) | |
C7 | 0.0660 (3) | 1.0045 (3) | 0.2949 (2) | 0.0354 (9) | |
C17 | 0.0985 (3) | 0.8705 (4) | −0.0979 (2) | 0.0393 (9) | |
H17A | 0.1395 | 0.9201 | −0.1255 | 0.047* | |
C14 | 0.3202 (3) | 1.1341 (3) | 0.1158 (2) | 0.0328 (8) | |
H14A | 0.2715 | 1.2126 | 0.1102 | 0.039* | |
C20 | −0.0255 (3) | 0.7221 (3) | −0.0167 (2) | 0.0379 (9) | |
O1 | −0.1149 (3) | 0.8971 (3) | 0.29982 (16) | 0.0559 (8) | |
C9 | 0.3749 (3) | 1.1096 (4) | 0.2019 (2) | 0.0363 (9) | |
H9A | 0.4132 | 1.1878 | 0.2270 | 0.044* | |
C6 | 0.1570 (3) | 1.0974 (3) | 0.3262 (2) | 0.0355 (9) | |
C16 | 0.1160 (3) | 0.8963 (3) | −0.0194 (2) | 0.0305 (8) | |
C2 | −0.0302 (4) | 0.9896 (4) | 0.3321 (2) | 0.0437 (10) | |
C19 | −0.0380 (4) | 0.6995 (4) | −0.0931 (2) | 0.0422 (10) | |
H19A | −0.0881 | 0.6329 | −0.1176 | 0.051* | |
C22 | −0.1678 (4) | 0.5579 (4) | −0.0063 (3) | 0.0573 (12) | |
H22A | −0.2006 | 0.5185 | 0.0316 | 0.086* | |
H22B | −0.1264 | 0.4951 | −0.0286 | 0.086* | |
H22C | −0.2346 | 0.5949 | −0.0455 | 0.086* | |
C3 | −0.0340 (4) | 1.0629 (4) | 0.3934 (3) | 0.0576 (12) | |
H3A | −0.0981 | 1.0516 | 0.4160 | 0.069* | |
C4 | 0.0569 (4) | 1.1547 (4) | 0.4227 (3) | 0.0609 (13) | |
H4A | 0.0534 | 1.2042 | 0.4644 | 0.073* | |
C18 | 0.0231 (4) | 0.7747 (4) | −0.1342 (2) | 0.0440 (10) | |
H18A | 0.0125 | 0.7597 | −0.1861 | 0.053* | |
C5 | 0.1502 (4) | 1.1707 (4) | 0.3898 (2) | 0.0449 (10) | |
H5A | 0.2111 | 1.2314 | 0.4094 | 0.054* | |
C1 | −0.2129 (4) | 0.8727 (5) | 0.3334 (3) | 0.0675 (14) | |
H1A | −0.2652 | 0.8066 | 0.3054 | 0.101* | |
H1B | −0.2610 | 0.9486 | 0.3319 | 0.101* | |
H1C | −0.1787 | 0.8466 | 0.3857 | 0.101* | |
C10 | 0.4703 (3) | 1.0043 (4) | 0.2179 (2) | 0.0451 (10) | |
H10A | 0.4301 | 0.9246 | 0.1988 | 0.054* | |
H10B | 0.5063 | 0.9961 | 0.2728 | 0.054* | |
C12 | 0.5193 (4) | 1.0508 (4) | 0.0944 (2) | 0.0541 (12) | |
H12A | 0.5855 | 1.0723 | 0.0718 | 0.065* | |
H12B | 0.4817 | 0.9721 | 0.0713 | 0.065* | |
C11 | 0.5734 (4) | 1.0312 (5) | 0.1797 (2) | 0.0578 (12) | |
H11A | 0.6189 | 1.1066 | 0.2022 | 0.069* | |
H11B | 0.6311 | 0.9604 | 0.1886 | 0.069* | |
C13 | 0.4228 (4) | 1.1548 (4) | 0.0767 (2) | 0.0450 (10) | |
H13A | 0.3859 | 1.1590 | 0.0217 | 0.054* | |
H13B | 0.4630 | 1.2357 | 0.0932 | 0.054* | |
O5 | 0.8238 (3) | 0.7829 (4) | 0.1442 (2) | 0.1052 (14) | |
HW1 | 0.8557 | 0.8378 | 0.1779 | 0.158* | |
HW2 | 0.8713 | 0.7194 | 0.1555 | 0.158* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0307 (3) | 0.0376 (3) | 0.0278 (3) | −0.0044 (2) | 0.01097 (19) | −0.0017 (2) |
N2 | 0.0276 (16) | 0.0347 (17) | 0.0322 (18) | 0.0001 (14) | 0.0095 (14) | 0.0021 (14) |
O3 | 0.0388 (15) | 0.0395 (15) | 0.0308 (15) | −0.0073 (11) | 0.0113 (12) | −0.0041 (11) |
O2 | 0.0434 (16) | 0.0465 (16) | 0.0312 (15) | −0.0097 (12) | 0.0146 (13) | −0.0041 (12) |
N1 | 0.0298 (17) | 0.0430 (18) | 0.0304 (18) | −0.0042 (14) | 0.0108 (14) | −0.0013 (14) |
C15 | 0.028 (2) | 0.044 (2) | 0.030 (2) | 0.0034 (16) | 0.0099 (17) | 0.0053 (17) |
C21 | 0.028 (2) | 0.034 (2) | 0.030 (2) | 0.0105 (16) | 0.0041 (16) | −0.0012 (16) |
C8 | 0.037 (2) | 0.034 (2) | 0.030 (2) | −0.0010 (17) | 0.0071 (18) | −0.0015 (16) |
O4 | 0.0599 (19) | 0.0530 (18) | 0.054 (2) | −0.0270 (15) | 0.0217 (16) | −0.0120 (15) |
C7 | 0.035 (2) | 0.044 (2) | 0.027 (2) | 0.0064 (17) | 0.0082 (17) | 0.0058 (17) |
C17 | 0.038 (2) | 0.051 (3) | 0.030 (2) | 0.0096 (19) | 0.0106 (18) | −0.0013 (18) |
C14 | 0.032 (2) | 0.033 (2) | 0.033 (2) | −0.0032 (16) | 0.0100 (17) | 0.0052 (16) |
C20 | 0.035 (2) | 0.035 (2) | 0.044 (3) | 0.0029 (17) | 0.0099 (19) | −0.0040 (19) |
O1 | 0.0469 (18) | 0.079 (2) | 0.0491 (19) | −0.0161 (16) | 0.0258 (15) | 0.0005 (16) |
C9 | 0.030 (2) | 0.047 (2) | 0.035 (2) | −0.0065 (17) | 0.0123 (17) | −0.0061 (18) |
C6 | 0.035 (2) | 0.041 (2) | 0.029 (2) | 0.0036 (17) | 0.0070 (17) | 0.0018 (17) |
C16 | 0.027 (2) | 0.034 (2) | 0.030 (2) | 0.0075 (16) | 0.0090 (16) | 0.0016 (16) |
C2 | 0.040 (2) | 0.057 (3) | 0.037 (2) | 0.000 (2) | 0.016 (2) | 0.005 (2) |
C19 | 0.035 (2) | 0.042 (2) | 0.044 (3) | 0.0041 (18) | 0.0027 (19) | −0.0119 (19) |
C22 | 0.051 (3) | 0.048 (3) | 0.068 (3) | −0.017 (2) | 0.009 (2) | −0.001 (2) |
C3 | 0.057 (3) | 0.081 (4) | 0.047 (3) | 0.005 (3) | 0.033 (2) | 0.000 (2) |
C4 | 0.071 (3) | 0.074 (3) | 0.046 (3) | 0.007 (3) | 0.031 (3) | −0.013 (2) |
C18 | 0.040 (2) | 0.057 (3) | 0.031 (2) | 0.010 (2) | 0.0042 (19) | −0.009 (2) |
C5 | 0.053 (3) | 0.049 (3) | 0.035 (2) | 0.005 (2) | 0.017 (2) | −0.0049 (19) |
C1 | 0.043 (3) | 0.112 (4) | 0.054 (3) | −0.007 (3) | 0.025 (2) | 0.016 (3) |
C10 | 0.036 (2) | 0.059 (3) | 0.038 (2) | 0.0092 (19) | 0.0068 (19) | 0.0102 (19) |
C12 | 0.041 (2) | 0.081 (3) | 0.046 (3) | 0.000 (2) | 0.020 (2) | 0.000 (2) |
C11 | 0.036 (2) | 0.089 (3) | 0.049 (3) | 0.009 (2) | 0.013 (2) | 0.007 (2) |
C13 | 0.041 (2) | 0.055 (3) | 0.041 (3) | −0.016 (2) | 0.014 (2) | 0.0015 (19) |
O5 | 0.083 (3) | 0.152 (4) | 0.093 (3) | −0.045 (3) | 0.045 (2) | −0.037 (3) |
Cu1—O3 | 1.900 (2) | C9—H9A | 0.9800 |
Cu1—O2 | 1.912 (2) | C6—C5 | 1.409 (5) |
Cu1—N1 | 1.928 (3) | C2—C3 | 1.366 (5) |
Cu1—N2 | 1.961 (3) | C19—C18 | 1.393 (5) |
N2—C15 | 1.280 (4) | C19—H19A | 0.9300 |
N2—C14 | 1.490 (4) | C22—H22A | 0.9600 |
O3—C21 | 1.317 (4) | C22—H22B | 0.9600 |
O2—C7 | 1.308 (4) | C22—H22C | 0.9600 |
N1—C8 | 1.292 (4) | C3—C4 | 1.398 (6) |
N1—C9 | 1.472 (4) | C3—H3A | 0.9300 |
C15—C16 | 1.438 (5) | C4—C5 | 1.353 (5) |
C15—H15A | 0.9300 | C4—H4A | 0.9300 |
C21—C16 | 1.413 (5) | C18—H18A | 0.9300 |
C21—C20 | 1.436 (5) | C5—H5A | 0.9300 |
C8—C6 | 1.439 (5) | C1—H1A | 0.9600 |
C8—H8A | 0.9300 | C1—H1B | 0.9600 |
O4—C20 | 1.367 (4) | C1—H1C | 0.9600 |
O4—C22 | 1.436 (4) | C10—C11 | 1.532 (5) |
C7—C6 | 1.413 (5) | C10—H10A | 0.9700 |
C7—C2 | 1.433 (5) | C10—H10B | 0.9700 |
C17—C18 | 1.361 (5) | C12—C13 | 1.510 (5) |
C17—C16 | 1.411 (5) | C12—C11 | 1.513 (6) |
C17—H17A | 0.9300 | C12—H12A | 0.9700 |
C14—C13 | 1.527 (5) | C12—H12B | 0.9700 |
C14—C9 | 1.534 (5) | C11—H11A | 0.9700 |
C14—H14A | 0.9800 | C11—H11B | 0.9700 |
C20—C19 | 1.375 (5) | C13—H13A | 0.9700 |
O1—C2 | 1.373 (5) | C13—H13B | 0.9700 |
O1—C1 | 1.422 (4) | O5—HW1 | 0.8458 |
C9—C10 | 1.511 (5) | O5—HW2 | 0.8437 |
O3—Cu1—O2 | 90.74 (10) | O1—C2—C7 | 113.5 (3) |
O3—Cu1—N1 | 169.18 (11) | C20—C19—C18 | 121.0 (4) |
O2—Cu1—N1 | 92.53 (11) | C20—C19—H19A | 119.5 |
O3—Cu1—N2 | 93.78 (11) | C18—C19—H19A | 119.5 |
O2—Cu1—N2 | 172.77 (11) | O4—C22—H22A | 109.5 |
N1—Cu1—N2 | 84.05 (12) | O4—C22—H22B | 109.5 |
C15—N2—C14 | 122.4 (3) | H22A—C22—H22B | 109.5 |
C15—N2—Cu1 | 124.6 (2) | O4—C22—H22C | 109.5 |
C14—N2—Cu1 | 112.1 (2) | H22A—C22—H22C | 109.5 |
C21—O3—Cu1 | 126.5 (2) | H22B—C22—H22C | 109.5 |
C7—O2—Cu1 | 124.5 (2) | C2—C3—C4 | 121.0 (4) |
C8—N1—C9 | 120.5 (3) | C2—C3—H3A | 119.5 |
C8—N1—Cu1 | 126.4 (2) | C4—C3—H3A | 119.5 |
C9—N1—Cu1 | 112.9 (2) | C5—C4—C3 | 119.3 (4) |
N2—C15—C16 | 126.2 (3) | C5—C4—H4A | 120.3 |
N2—C15—H15A | 116.9 | C3—C4—H4A | 120.3 |
C16—C15—H15A | 116.9 | C17—C18—C19 | 119.5 (4) |
O3—C21—C16 | 125.4 (3) | C17—C18—H18A | 120.2 |
O3—C21—C20 | 117.2 (3) | C19—C18—H18A | 120.2 |
C16—C21—C20 | 117.4 (3) | C4—C5—C6 | 121.3 (4) |
N1—C8—C6 | 124.5 (3) | C4—C5—H5A | 119.3 |
N1—C8—H8A | 117.8 | C6—C5—H5A | 119.3 |
C6—C8—H8A | 117.8 | O1—C1—H1A | 109.5 |
C20—O4—C22 | 117.5 (3) | O1—C1—H1B | 109.5 |
O2—C7—C6 | 125.4 (3) | H1A—C1—H1B | 109.5 |
O2—C7—C2 | 118.5 (3) | O1—C1—H1C | 109.5 |
C6—C7—C2 | 116.1 (3) | H1A—C1—H1C | 109.5 |
C18—C17—C16 | 121.6 (4) | H1B—C1—H1C | 109.5 |
C18—C17—H17A | 119.2 | C9—C10—C11 | 111.1 (3) |
C16—C17—H17A | 119.2 | C9—C10—H10A | 109.4 |
N2—C14—C13 | 116.3 (3) | C11—C10—H10A | 109.4 |
N2—C14—C9 | 106.6 (3) | C9—C10—H10B | 109.4 |
C13—C14—C9 | 111.1 (3) | C11—C10—H10B | 109.4 |
N2—C14—H14A | 107.5 | H10A—C10—H10B | 108.0 |
C13—C14—H14A | 107.5 | C13—C12—C11 | 112.1 (4) |
C9—C14—H14A | 107.5 | C13—C12—H12A | 109.2 |
O4—C20—C19 | 126.2 (4) | C11—C12—H12A | 109.2 |
O4—C20—C21 | 113.1 (3) | C13—C12—H12B | 109.2 |
C19—C20—C21 | 120.7 (4) | C11—C12—H12B | 109.2 |
C2—O1—C1 | 118.0 (3) | H12A—C12—H12B | 107.9 |
N1—C9—C10 | 110.3 (3) | C12—C11—C10 | 110.6 (3) |
N1—C9—C14 | 105.9 (3) | C12—C11—H11A | 109.5 |
C10—C9—C14 | 112.3 (3) | C10—C11—H11A | 109.5 |
N1—C9—H9A | 109.4 | C12—C11—H11B | 109.5 |
C10—C9—H9A | 109.4 | C10—C11—H11B | 109.5 |
C14—C9—H9A | 109.4 | H11A—C11—H11B | 108.1 |
C5—C6—C7 | 120.7 (3) | C12—C13—C14 | 112.6 (3) |
C5—C6—C8 | 117.2 (3) | C12—C13—H13A | 109.1 |
C7—C6—C8 | 122.1 (3) | C14—C13—H13A | 109.1 |
C17—C16—C21 | 119.7 (3) | C12—C13—H13B | 109.1 |
C17—C16—C15 | 117.9 (3) | C14—C13—H13B | 109.1 |
C21—C16—C15 | 122.4 (3) | H13A—C13—H13B | 107.8 |
C3—C2—O1 | 125.0 (4) | HW1—O5—HW2 | 104.7 |
C3—C2—C7 | 121.5 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—HW1···O1i | 0.85 | 2.24 | 2.971 (5) | 146 |
O5—HW1···O2i | 0.85 | 2.48 | 3.161 (4) | 138 |
C8—H8A···O3ii | 0.93 | 2.44 | 3.352 (4) | 166 |
C9—H9A···O2ii | 0.98 | 2.65 | 3.579 (5) | 159 |
Symmetry codes: (i) x+1, y, z; (ii) −x+1/2, y+1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C22H24N2O4)]·H2O |
Mr | 462.00 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 296 |
a, b, c (Å) | 11.2116 (13), 10.5256 (12), 18.171 (7) |
β (°) | 106.185 (2) |
V (Å3) | 2059.4 (9) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.10 |
Crystal size (mm) | 0.38 × 0.24 × 0.21 |
Data collection | |
Diffractometer | Bruker SMART 1K CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2004) |
Tmin, Tmax | 0.736, 0.794 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10265, 3670, 2859 |
Rint | 0.048 |
(sin θ/λ)max (Å−1) | 0.597 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.050, 0.105, 1.05 |
No. of reflections | 3670 |
No. of parameters | 279 |
No. of restraints | 3 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.30, −0.30 |
Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and local programs.
D—H···A | D—H | H···A | D···A | D—H···A |
O5—HW1···O1i | 0.85 | 2.24 | 2.971 (5) | 145.5 |
O5—HW1···O2i | 0.85 | 2.48 | 3.161 (4) | 137.6 |
C8—H8A···O3ii | 0.93 | 2.44 | 3.352 (4) | 165.9 |
C9—H9A···O2ii | 0.98 | 2.65 | 3.579 (5) | 158.6 |
Symmetry codes: (i) x+1, y, z; (ii) −x+1/2, y+1/2, −z+1/2. |
Acknowledgements
This project was supported by the National Natural Science Foundation of China (program Nos. 21103135 and 21073139), the Natural Science Basic Research Plan in Shaanxi Province of China (program No. 2011JQ2011), the Scientific Research Program funded by Shaanxi Provincial Education Department (program No. 12 J K0622) and a grant from Xi'an University of Science and Technology (program No. 2010QDJ030).
References
Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Ji, X.-H. & Lu, J.-F. (2010). Acta Cryst. E66, m881. Web of Science CSD CrossRef IUCr Journals Google Scholar
Marinovich, A. F., O'Mahony, R. S., Waters, J. M. & Waters, T. N. (1999). Croat. Chem. Acta, 72, 685–703. CAS Google Scholar
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Tang, C. (2009). Acta Cryst. E65, m317. Web of Science CSD CrossRef IUCr Journals Google Scholar
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Salen Schiff-bases and their metal complexes are of interest due to their biological activity, as well as their optical, catalytic, chromophoric, thermochromic and photochromic properties. Here we report the crystal structure of a salen-type Schiff-base copper complex, Fig. 1. The title compound crystallized with one independent molecule and one water molecule in the asymmetric unit. Each of the Cu atoms is in an almost planar coordination geometry and is close to the plane defined by the four ligating atoms (N1, N2, O2, O3) of the Schiff-base ligand. Fig. 2 shows the packing diagram along the crystallographic c axis.