Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536809003584/hb2904sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536809003584/hb2904Isup2.hkl |
CCDC reference: 722783
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.003 Å
- R factor = 0.033
- wR factor = 0.103
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level C Value of measurement temperature given = 296.000 Value of melting point given = 0.000 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.36 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
A mixture of Cu(CH3COO)2.H2O (0.050 g, 0.25 mmol), Hpef (0.17 g, 0.5 mmol) and water (12 ml) was stirred for 30 min in air. The mixture was then transferred to a 23 ml Teflon-lined hydrothermal bomb. The bomb was kept at 433 K for 72 h under autogenous pressure. Upon cooling, blue prisms of (I) were obtained from the reaction mixture.
All H atoms on C atoms were generated geometrically and refined as riding atoms with C—H= 0.93–0.97Å and Uiso(H)= 1.2Ueq(C) or 1.5Ueq(methyl C).
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); 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).
Fig. 1. The molecular structure of (I), show the Cu coordination, showing 50% displacement ellipsoids (arbitrary spheres for the H atoms). [Symmetry code: (i) 1–x, 1–y, 1–z.] |
[Cu(C17H19FN3O3)2] | Z = 1 |
Mr = 728.24 | F(000) = 379 |
Triclinic, P1 | Dx = 1.506 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.5548 (17) Å | Cell parameters from 7808 reflections |
b = 10.253 (2) Å | θ = 3.1–27.5° |
c = 10.467 (2) Å | µ = 0.75 mm−1 |
α = 95.22 (3)° | T = 296 K |
β = 109.63 (3)° | Prism, blue |
γ = 108.01 (3)° | 0.36 × 0.28 × 0.19 mm |
V = 802.7 (4) Å3 |
Bruker SMART CCD area-detector diffractometer | 3633 independent reflections |
Radiation source: fine-focus sealed tube | 3274 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
Detector resolution: 0 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ϕ and ω scans | h = −11→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | k = −10→13 |
Tmin = 0.774, Tmax = 0.871 | l = −13→13 |
7880 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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.103 | H-atom parameters constrained |
S = 1.14 | w = 1/[σ2(Fo2) + (0.06P)2 + 0.1742P] where P = (Fo2 + 2Fc2)/3 |
3633 reflections | (Δ/σ)max < 0.001 |
225 parameters | Δρmax = 0.35 e Å−3 |
0 restraints | Δρmin = −0.37 e Å−3 |
[Cu(C17H19FN3O3)2] | γ = 108.01 (3)° |
Mr = 728.24 | V = 802.7 (4) Å3 |
Triclinic, P1 | Z = 1 |
a = 8.5548 (17) Å | Mo Kα radiation |
b = 10.253 (2) Å | µ = 0.75 mm−1 |
c = 10.467 (2) Å | T = 296 K |
α = 95.22 (3)° | 0.36 × 0.28 × 0.19 mm |
β = 109.63 (3)° |
Bruker SMART CCD area-detector diffractometer | 3633 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | 3274 reflections with I > 2σ(I) |
Tmin = 0.774, Tmax = 0.871 | Rint = 0.022 |
7880 measured reflections |
R[F2 > 2σ(F2)] = 0.033 | 0 restraints |
wR(F2) = 0.103 | H-atom parameters constrained |
S = 1.14 | Δρmax = 0.35 e Å−3 |
3633 reflections | Δρmin = −0.37 e Å−3 |
225 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 | 0.5000 | 0.5000 | 0.5000 | 0.02371 (11) | |
F1 | 0.82563 (18) | 0.16415 (13) | 0.12581 (17) | 0.0524 (4) | |
O1 | 0.59169 (18) | 0.69304 (14) | 0.50180 (16) | 0.0337 (3) | |
O2 | 0.7906 (2) | 0.89436 (16) | 0.5126 (2) | 0.0579 (5) | |
O3 | 0.63511 (17) | 0.45479 (13) | 0.39993 (15) | 0.0302 (3) | |
N1 | 1.09849 (19) | 0.72064 (15) | 0.39047 (16) | 0.0239 (3) | |
N2 | 1.1346 (2) | 0.33064 (16) | 0.10980 (17) | 0.0291 (3) | |
N3 | 1.3578 (2) | 0.24538 (19) | −0.00270 (19) | 0.0353 (4) | |
C1 | 0.7358 (3) | 0.76677 (19) | 0.4892 (2) | 0.0294 (4) | |
C2 | 0.8370 (2) | 0.69045 (18) | 0.44045 (19) | 0.0244 (4) | |
C3 | 0.7735 (2) | 0.54329 (18) | 0.39289 (18) | 0.0231 (3) | |
C4 | 0.8738 (2) | 0.49016 (18) | 0.32802 (19) | 0.0233 (3) | |
C5 | 0.8070 (2) | 0.34754 (19) | 0.2611 (2) | 0.0297 (4) | |
H5A | 0.7014 | 0.2864 | 0.2617 | 0.036* | |
C6 | 0.8976 (3) | 0.30001 (19) | 0.1959 (2) | 0.0315 (4) | |
C7 | 1.0598 (2) | 0.38636 (19) | 0.1906 (2) | 0.0267 (4) | |
C8 | 1.1264 (2) | 0.52630 (19) | 0.2581 (2) | 0.0258 (4) | |
H8A | 1.2336 | 0.5861 | 0.2587 | 0.031* | |
C9 | 1.0346 (2) | 0.57967 (18) | 0.32596 (18) | 0.0227 (3) | |
C10 | 0.9982 (2) | 0.77176 (18) | 0.43938 (19) | 0.0254 (4) | |
H10A | 1.0400 | 0.8680 | 0.4748 | 0.031* | |
C11 | 1.2746 (2) | 0.81963 (19) | 0.4025 (2) | 0.0307 (4) | |
H11A | 1.3593 | 0.7721 | 0.4229 | 0.037* | |
H11B | 1.3171 | 0.8985 | 0.4797 | 0.037* | |
C12 | 1.2671 (3) | 0.8743 (2) | 0.2716 (3) | 0.0470 (6) | |
H12A | 1.2253 | 0.7967 | 0.1948 | 0.071* | |
H12B | 1.3839 | 0.9358 | 0.2840 | 0.071* | |
H12C | 1.1873 | 0.9249 | 0.2530 | 0.071* | |
C13 | 1.2615 (3) | 0.4313 (2) | 0.0678 (2) | 0.0326 (4) | |
H13A | 1.3746 | 0.4760 | 0.1459 | 0.039* | |
H13B | 1.2165 | 0.5036 | 0.0366 | 0.039* | |
C14 | 1.2866 (3) | 0.3524 (2) | −0.0493 (2) | 0.0333 (4) | |
H14A | 1.1732 | 0.3084 | −0.1272 | 0.040* | |
H14B | 1.3677 | 0.4179 | −0.0803 | 0.040* | |
C15 | 1.2292 (3) | 0.1448 (2) | 0.0361 (2) | 0.0352 (4) | |
H15A | 1.2732 | 0.0716 | 0.0657 | 0.042* | |
H15B | 1.1178 | 0.1013 | −0.0439 | 0.042* | |
C16 | 1.1970 (3) | 0.2168 (2) | 0.1528 (2) | 0.0332 (4) | |
H16A | 1.1085 | 0.1490 | 0.1757 | 0.040* | |
H16B | 1.3065 | 0.2551 | 0.2349 | 0.040* | |
C17 | 1.3936 (4) | 0.1748 (3) | −0.1120 (3) | 0.0563 (7) | |
H17A | 1.4481 | 0.1096 | −0.0768 | 0.084* | |
H17B | 1.4724 | 0.2435 | −0.1407 | 0.084* | |
H17C | 1.2838 | 0.1252 | −0.1900 | 0.084* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.02365 (17) | 0.02145 (17) | 0.03097 (19) | 0.00834 (12) | 0.01668 (13) | 0.00415 (12) |
F1 | 0.0481 (7) | 0.0230 (6) | 0.0834 (10) | −0.0009 (5) | 0.0416 (7) | −0.0160 (6) |
O1 | 0.0325 (7) | 0.0262 (7) | 0.0559 (9) | 0.0138 (5) | 0.0299 (7) | 0.0110 (6) |
O2 | 0.0654 (11) | 0.0217 (7) | 0.1127 (16) | 0.0147 (7) | 0.0680 (12) | 0.0092 (9) |
O3 | 0.0283 (6) | 0.0214 (6) | 0.0445 (8) | 0.0039 (5) | 0.0246 (6) | 0.0008 (6) |
N1 | 0.0220 (7) | 0.0178 (7) | 0.0334 (8) | 0.0060 (5) | 0.0139 (6) | 0.0034 (6) |
N2 | 0.0363 (8) | 0.0222 (8) | 0.0393 (9) | 0.0123 (6) | 0.0254 (7) | 0.0066 (7) |
N3 | 0.0379 (9) | 0.0391 (10) | 0.0392 (10) | 0.0191 (7) | 0.0234 (8) | 0.0049 (8) |
C1 | 0.0347 (9) | 0.0217 (9) | 0.0419 (11) | 0.0126 (7) | 0.0242 (8) | 0.0078 (8) |
C2 | 0.0278 (8) | 0.0210 (8) | 0.0297 (9) | 0.0104 (7) | 0.0162 (7) | 0.0049 (7) |
C3 | 0.0244 (8) | 0.0214 (8) | 0.0263 (9) | 0.0083 (6) | 0.0131 (7) | 0.0053 (7) |
C4 | 0.0248 (8) | 0.0192 (8) | 0.0292 (9) | 0.0077 (6) | 0.0147 (7) | 0.0048 (7) |
C5 | 0.0291 (9) | 0.0207 (9) | 0.0405 (11) | 0.0047 (7) | 0.0200 (8) | 0.0020 (8) |
C6 | 0.0329 (9) | 0.0179 (8) | 0.0440 (11) | 0.0041 (7) | 0.0218 (8) | −0.0016 (8) |
C7 | 0.0295 (9) | 0.0224 (9) | 0.0329 (9) | 0.0102 (7) | 0.0177 (8) | 0.0037 (7) |
C8 | 0.0247 (8) | 0.0219 (8) | 0.0345 (9) | 0.0083 (6) | 0.0162 (7) | 0.0056 (7) |
C9 | 0.0246 (8) | 0.0185 (8) | 0.0271 (9) | 0.0088 (6) | 0.0119 (7) | 0.0041 (7) |
C10 | 0.0287 (8) | 0.0179 (8) | 0.0319 (9) | 0.0086 (7) | 0.0148 (7) | 0.0027 (7) |
C11 | 0.0219 (8) | 0.0205 (8) | 0.0489 (12) | 0.0038 (6) | 0.0178 (8) | 0.0007 (8) |
C12 | 0.0486 (12) | 0.0361 (12) | 0.0679 (16) | 0.0106 (10) | 0.0388 (12) | 0.0182 (11) |
C13 | 0.0386 (10) | 0.0251 (9) | 0.0428 (11) | 0.0110 (8) | 0.0265 (9) | 0.0077 (8) |
C14 | 0.0374 (10) | 0.0336 (10) | 0.0347 (10) | 0.0115 (8) | 0.0220 (8) | 0.0069 (8) |
C15 | 0.0459 (11) | 0.0307 (10) | 0.0407 (11) | 0.0203 (9) | 0.0249 (9) | 0.0079 (8) |
C16 | 0.0454 (11) | 0.0308 (10) | 0.0370 (11) | 0.0198 (8) | 0.0258 (9) | 0.0100 (8) |
C17 | 0.0764 (18) | 0.0512 (15) | 0.0686 (17) | 0.0307 (13) | 0.0547 (15) | 0.0096 (13) |
Cu1—O1i | 1.8858 (15) | C6—C7 | 1.419 (3) |
Cu1—O1 | 1.8858 (15) | C7—C8 | 1.387 (3) |
Cu1—O3 | 1.9247 (13) | C8—C9 | 1.411 (2) |
Cu1—O3i | 1.9247 (13) | C8—H8A | 0.9300 |
F1—C6 | 1.356 (2) | C10—H10A | 0.9300 |
O1—C1 | 1.288 (2) | C11—C12 | 1.517 (3) |
O2—C1 | 1.215 (2) | C11—H11A | 0.9700 |
O3—C3 | 1.279 (2) | C11—H11B | 0.9700 |
N1—C10 | 1.341 (2) | C12—H12A | 0.9600 |
N1—C9 | 1.389 (2) | C12—H12B | 0.9600 |
N1—C11 | 1.490 (2) | C12—H12C | 0.9600 |
N2—C7 | 1.397 (2) | C13—C14 | 1.517 (3) |
N2—C13 | 1.465 (2) | C13—H13A | 0.9700 |
N2—C16 | 1.473 (2) | C13—H13B | 0.9700 |
N3—C15 | 1.454 (3) | C14—H14A | 0.9700 |
N3—C14 | 1.458 (3) | C14—H14B | 0.9700 |
N3—C17 | 1.465 (3) | C15—C16 | 1.516 (3) |
C1—C2 | 1.505 (2) | C15—H15A | 0.9700 |
C2—C10 | 1.378 (2) | C15—H15B | 0.9700 |
C2—C3 | 1.412 (2) | C16—H16A | 0.9700 |
C3—C4 | 1.451 (2) | C16—H16B | 0.9700 |
C4—C9 | 1.406 (2) | C17—H17A | 0.9600 |
C4—C5 | 1.408 (3) | C17—H17B | 0.9600 |
C5—C6 | 1.354 (3) | C17—H17C | 0.9600 |
C5—H5A | 0.9300 | ||
O1i—Cu1—O1 | 180.0 | N1—C10—H10A | 118.0 |
O1i—Cu1—O3 | 87.35 (6) | C2—C10—H10A | 118.0 |
O1—Cu1—O3 | 92.65 (6) | N1—C11—C12 | 112.76 (17) |
O1i—Cu1—O3i | 92.65 (6) | N1—C11—H11A | 109.0 |
O1—Cu1—O3i | 87.35 (6) | C12—C11—H11A | 109.0 |
O3—Cu1—O3i | 180.0 | N1—C11—H11B | 109.0 |
C1—O1—Cu1 | 130.33 (12) | C12—C11—H11B | 109.0 |
C3—O3—Cu1 | 124.62 (12) | H11A—C11—H11B | 107.8 |
C10—N1—C9 | 119.95 (15) | C11—C12—H12A | 109.5 |
C10—N1—C11 | 118.31 (15) | C11—C12—H12B | 109.5 |
C9—N1—C11 | 121.70 (14) | H12A—C12—H12B | 109.5 |
C7—N2—C13 | 116.83 (15) | C11—C12—H12C | 109.5 |
C7—N2—C16 | 117.25 (15) | H12A—C12—H12C | 109.5 |
C13—N2—C16 | 111.04 (15) | H12B—C12—H12C | 109.5 |
C15—N3—C14 | 108.25 (16) | N2—C13—C14 | 108.39 (16) |
C15—N3—C17 | 110.58 (18) | N2—C13—H13A | 110.0 |
C14—N3—C17 | 110.99 (18) | C14—C13—H13A | 110.0 |
O2—C1—O1 | 122.66 (17) | N2—C13—H13B | 110.0 |
O2—C1—C2 | 119.20 (17) | C14—C13—H13B | 110.0 |
O1—C1—C2 | 118.13 (16) | H13A—C13—H13B | 108.4 |
C10—C2—C3 | 119.32 (16) | N3—C14—C13 | 110.51 (17) |
C10—C2—C1 | 116.81 (15) | N3—C14—H14A | 109.5 |
C3—C2—C1 | 123.84 (16) | C13—C14—H14A | 109.5 |
O3—C3—C2 | 125.72 (16) | N3—C14—H14B | 109.5 |
O3—C3—C4 | 118.07 (15) | C13—C14—H14B | 109.5 |
C2—C3—C4 | 116.19 (15) | H14A—C14—H14B | 108.1 |
C9—C4—C5 | 118.77 (16) | N3—C15—C16 | 110.62 (17) |
C9—C4—C3 | 121.23 (16) | N3—C15—H15A | 109.5 |
C5—C4—C3 | 119.96 (16) | C16—C15—H15A | 109.5 |
C6—C5—C4 | 119.63 (17) | N3—C15—H15B | 109.5 |
C6—C5—H5A | 120.2 | C16—C15—H15B | 109.5 |
C4—C5—H5A | 120.2 | H15A—C15—H15B | 108.1 |
C5—C6—F1 | 118.45 (17) | N2—C16—C15 | 109.86 (16) |
C5—C6—C7 | 123.62 (17) | N2—C16—H16A | 109.7 |
F1—C6—C7 | 117.85 (16) | C15—C16—H16A | 109.7 |
C8—C7—N2 | 123.85 (16) | N2—C16—H16B | 109.7 |
C8—C7—C6 | 116.62 (16) | C15—C16—H16B | 109.7 |
N2—C7—C6 | 119.30 (16) | H16A—C16—H16B | 108.2 |
C7—C8—C9 | 121.24 (16) | N3—C17—H17A | 109.5 |
C7—C8—H8A | 119.4 | N3—C17—H17B | 109.5 |
C9—C8—H8A | 119.4 | H17A—C17—H17B | 109.5 |
N1—C9—C4 | 118.52 (15) | N3—C17—H17C | 109.5 |
N1—C9—C8 | 121.36 (15) | H17A—C17—H17C | 109.5 |
C4—C9—C8 | 120.11 (16) | H17B—C17—H17C | 109.5 |
N1—C10—C2 | 124.01 (16) | ||
O3—Cu1—O1—C1 | −22.51 (19) | C5—C6—C7—N2 | −174.06 (19) |
O3i—Cu1—O1—C1 | 157.49 (19) | F1—C6—C7—N2 | 2.6 (3) |
O1i—Cu1—O3—C3 | −160.14 (16) | N2—C7—C8—C9 | 173.18 (17) |
O1—Cu1—O3—C3 | 19.86 (16) | C6—C7—C8—C9 | −1.2 (3) |
Cu1—O1—C1—O2 | −168.97 (18) | C10—N1—C9—C4 | −7.3 (3) |
Cu1—O1—C1—C2 | 12.5 (3) | C11—N1—C9—C4 | 175.07 (17) |
O2—C1—C2—C10 | 6.8 (3) | C10—N1—C9—C8 | 171.97 (17) |
O1—C1—C2—C10 | −174.60 (18) | C11—N1—C9—C8 | −5.6 (3) |
O2—C1—C2—C3 | −171.3 (2) | C5—C4—C9—N1 | 179.12 (17) |
O1—C1—C2—C3 | 7.3 (3) | C3—C4—C9—N1 | 1.4 (3) |
Cu1—O3—C3—C2 | −8.9 (3) | C5—C4—C9—C8 | −0.2 (3) |
Cu1—O3—C3—C4 | 172.47 (12) | C3—C4—C9—C8 | −177.85 (16) |
C10—C2—C3—O3 | 173.24 (17) | C7—C8—C9—N1 | −178.24 (17) |
C1—C2—C3—O3 | −8.7 (3) | C7—C8—C9—C4 | 1.0 (3) |
C10—C2—C3—C4 | −8.1 (3) | C9—N1—C10—C2 | 5.5 (3) |
C1—C2—C3—C4 | 169.88 (17) | C11—N1—C10—C2 | −176.84 (18) |
O3—C3—C4—C9 | −175.10 (16) | C3—C2—C10—N1 | 2.7 (3) |
C2—C3—C4—C9 | 6.2 (3) | C1—C2—C10—N1 | −175.49 (17) |
O3—C3—C4—C5 | 7.3 (3) | C10—N1—C11—C12 | −95.8 (2) |
C2—C3—C4—C5 | −171.48 (17) | C9—N1—C11—C12 | 81.9 (2) |
C9—C4—C5—C6 | −0.4 (3) | C7—N2—C13—C14 | −164.32 (17) |
C3—C4—C5—C6 | 177.27 (18) | C16—N2—C13—C14 | 57.6 (2) |
C4—C5—C6—F1 | −176.44 (19) | C15—N3—C14—C13 | 62.2 (2) |
C4—C5—C6—C7 | 0.2 (3) | C17—N3—C14—C13 | −176.26 (18) |
C13—N2—C7—C8 | −15.2 (3) | N2—C13—C14—N3 | −60.8 (2) |
C16—N2—C7—C8 | 120.3 (2) | C14—N3—C15—C16 | −60.3 (2) |
C13—N2—C7—C6 | 159.03 (19) | C17—N3—C15—C16 | 178.0 (2) |
C16—N2—C7—C6 | −65.5 (2) | C7—N2—C16—C15 | 165.57 (17) |
C5—C6—C7—C8 | 0.6 (3) | C13—N2—C16—C15 | −56.5 (2) |
F1—C6—C7—C8 | 177.28 (18) | N3—C15—C16—N2 | 57.7 (2) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C17H19FN3O3)2] |
Mr | 728.24 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 296 |
a, b, c (Å) | 8.5548 (17), 10.253 (2), 10.467 (2) |
α, β, γ (°) | 95.22 (3), 109.63 (3), 108.01 (3) |
V (Å3) | 802.7 (4) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 0.75 |
Crystal size (mm) | 0.36 × 0.28 × 0.19 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2001) |
Tmin, Tmax | 0.774, 0.871 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7880, 3633, 3274 |
Rint | 0.022 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.033, 0.103, 1.14 |
No. of reflections | 3633 |
No. of parameters | 225 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.35, −0.37 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
Pefloxacin (Hpef, C17H20FN3O3, 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline -3-carboxylic acid) is member of a class of quinolones used to treat infections (Mizuki et al., 1996;). The silver(I), manganese(II), cobalt(II) and zinc(II) derivative of the pefloxacinate (pef) anion has been reported (Baenziger et al.,1986; An, Huang & Qi (2007); An, Qi & Huang (2007); Qi et al.(2008); Qi et al., 2008). The title copper(II)-containing complex of pef, (I), is reported here.
The structure of (I) is built up from Cu2+ cations (site symmetry 1) anions (pef) ligands, (Fig. 1). It is confirmed that four coordinating O atoms arround CuII cation form a square planar configuration. (Table 1).