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The title complex, [Cu(C2F3O2)(C2H3O2)(C10H9N3)], has been prepared. The CuII cation has a slightly distorted square-pyramidal environment, with a basal plane formed by two N atoms of the di-2-pyridyl­amine ligand and two O atoms of the acetate group. The apical position is occupied by an O atom of the tri­fluoro­acetate group. Two mol­ecules related by a crystallographic center of symmetry are linked into a dimer by hydrogen bonds and further hydrogen bonds link the dimers into sheets.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031514/br6170sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031514/br6170Isup2.hkl
Contains datablock I

CCDC reference: 216374

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.125
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.97 Deg. PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C14
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.41 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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 (Bruker, 2000); software used to prepare material for publication: SHELXTL.

(Acetato-κ2O,O')(di-2-pyridylamine-κN)(trifluoroacetato-κO)copper(II) top
Crystal data top
[Cu(C2F3O2)(C2H3O2)(C10H9N3)]Z = 2
Mr = 406.81F(000) = 410
Triclinic, P1Dx = 1.716 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.2533 (11) ÅCell parameters from 2990 reflections
b = 8.7907 (15) Åθ = 2.0–25.0°
c = 11.3643 (14) ŵ = 1.45 mm1
α = 87.199 (15)°T = 293 K
β = 84.592 (14)°Block, black
γ = 73.620 (11)°0.56 × 0.50 × 0.34 mm
V = 787.3 (2) Å3
Data collection top
Enraf–Nonius TurboCAD-4
diffractometer
2332 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.012
Graphite monochromatorθmax = 25.0°, θmin = 1.8°
non–profiled ω/2θ scansh = 90
Absorption correction: ψ scan
(North et al., 1968)
k = 1010
Tmin = 0.456, Tmax = 0.612l = 1313
2985 measured reflections3 standard reflections every 60 min
2775 independent reflections intensity decay: none
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)] = 0.037H-atom parameters constrained
wR(F2) = 0.125 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.002
2775 reflectionsΔρmax = 0.61 e Å3
239 parametersΔρmin = 0.40 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.014 (3)
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
Cu0.08831 (4)0.12749 (4)0.66054 (3)0.0454 (2)
F10.3557 (6)0.4085 (4)0.9629 (3)0.1261 (12)
F20.1474 (5)0.3206 (5)0.9823 (3)0.1369 (14)
F30.3755 (6)0.1732 (4)0.9214 (3)0.1342 (14)
O10.2450 (3)0.0781 (3)0.7132 (2)0.0589 (6)
O20.0431 (3)0.0627 (3)0.82814 (19)0.0571 (6)
O30.2590 (3)0.2685 (3)0.7143 (2)0.0583 (6)
O40.1937 (4)0.5188 (3)0.7713 (2)0.0826 (9)
N10.1539 (3)0.1155 (3)0.4916 (2)0.0439 (6)
N20.0701 (3)0.3345 (3)0.4376 (2)0.0504 (6)
H2B0.11170.39050.37770.076 (12)*
N30.1113 (3)0.3081 (3)0.6457 (2)0.0460 (6)
C10.2967 (4)0.0005 (4)0.4556 (3)0.0568 (8)
H1A0.35420.06790.51250.044 (8)*
C20.3587 (5)0.0194 (5)0.3408 (3)0.0654 (10)
H2A0.45710.09900.31990.075 (12)*
C30.2736 (5)0.0818 (5)0.2560 (3)0.0642 (9)
H3A0.31360.07010.17670.084 (13)*
C40.1302 (4)0.1983 (4)0.2887 (3)0.0562 (8)
H4A0.07180.26650.23200.051 (9)*
C50.0724 (4)0.2143 (4)0.4084 (3)0.0449 (7)
C60.1599 (4)0.3840 (3)0.5435 (3)0.0436 (6)
C70.3018 (4)0.5138 (4)0.5415 (3)0.0520 (7)
H7A0.33270.56510.47000.049 (9)*
C80.3961 (4)0.5671 (4)0.6440 (3)0.0578 (8)
H8A0.49150.65410.64340.059 (10)*
C90.3466 (5)0.4888 (5)0.7499 (3)0.0637 (9)
H9A0.40920.52180.82100.079 (13)*
C100.2062 (5)0.3641 (4)0.7474 (3)0.0615 (9)
H10A0.17280.31360.81860.062 (11)*
C110.1706 (4)0.0558 (4)0.8149 (3)0.0513 (7)
C120.2300 (6)0.1661 (5)0.9162 (3)0.0712 (11)
H12A0.18430.25510.91610.13 (2)*
H12B0.35150.20270.90890.15 (3)*
H12C0.19210.11090.98900.084 (13)*
C130.2405 (4)0.3735 (4)0.7860 (3)0.0476 (7)
C140.2836 (5)0.3196 (4)0.9131 (3)0.0627 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0482 (3)0.0486 (3)0.0346 (3)0.00578 (17)0.00511 (16)0.00166 (16)
F10.216 (4)0.127 (2)0.0733 (18)0.093 (2)0.078 (2)0.0247 (16)
F20.134 (3)0.214 (4)0.0616 (17)0.060 (3)0.0148 (18)0.022 (2)
F30.196 (4)0.0920 (19)0.086 (2)0.017 (2)0.058 (2)0.0163 (16)
O10.0673 (15)0.0525 (13)0.0486 (13)0.0047 (11)0.0030 (11)0.0046 (10)
O20.0623 (14)0.0589 (13)0.0421 (12)0.0061 (11)0.0015 (10)0.0057 (10)
O30.0631 (14)0.0652 (14)0.0482 (13)0.0187 (11)0.0050 (11)0.0135 (11)
O40.122 (2)0.0575 (15)0.0509 (15)0.0101 (15)0.0287 (15)0.0032 (12)
N10.0423 (13)0.0514 (14)0.0373 (13)0.0105 (11)0.0055 (10)0.0062 (11)
N20.0551 (15)0.0571 (15)0.0321 (13)0.0028 (12)0.0098 (11)0.0005 (11)
N30.0455 (14)0.0522 (14)0.0372 (13)0.0081 (11)0.0050 (10)0.0008 (10)
C10.0497 (18)0.066 (2)0.0480 (18)0.0033 (15)0.0080 (14)0.0048 (15)
C20.057 (2)0.073 (2)0.056 (2)0.0010 (17)0.0006 (16)0.0157 (18)
C30.067 (2)0.083 (2)0.0425 (18)0.0199 (19)0.0032 (16)0.0127 (17)
C40.059 (2)0.071 (2)0.0364 (16)0.0143 (16)0.0074 (14)0.0000 (15)
C50.0463 (16)0.0541 (16)0.0369 (15)0.0162 (13)0.0080 (12)0.0035 (13)
C60.0454 (15)0.0511 (16)0.0372 (15)0.0161 (13)0.0096 (12)0.0031 (12)
C70.0512 (18)0.0579 (18)0.0430 (17)0.0062 (14)0.0134 (14)0.0001 (14)
C80.0479 (18)0.0638 (19)0.056 (2)0.0060 (15)0.0062 (15)0.0018 (15)
C90.056 (2)0.075 (2)0.0490 (19)0.0013 (17)0.0011 (16)0.0075 (17)
C100.062 (2)0.075 (2)0.0382 (17)0.0054 (17)0.0032 (15)0.0021 (15)
C110.0601 (19)0.0496 (17)0.0439 (17)0.0143 (15)0.0080 (14)0.0025 (14)
C120.096 (3)0.058 (2)0.051 (2)0.007 (2)0.013 (2)0.0098 (17)
C130.0461 (16)0.0544 (18)0.0398 (16)0.0082 (13)0.0080 (12)0.0026 (13)
C140.080 (2)0.063 (2)0.0457 (19)0.0189 (18)0.0149 (17)0.0054 (16)
Geometric parameters (Å, º) top
Cu—N11.945 (2)C1—H1A0.9299
Cu—N31.953 (3)C2—C31.381 (5)
Cu—O21.993 (2)C2—H2A0.9300
Cu—O12.005 (2)C3—C41.363 (5)
Cu—O32.262 (2)C3—H3A0.9300
Cu—C112.338 (3)C4—C51.398 (4)
F1—C141.286 (5)C4—H4A0.9300
F2—C141.308 (5)C6—C71.387 (4)
F3—C141.301 (5)C7—C81.364 (5)
O1—C111.254 (4)C7—H7A0.9300
O2—C111.258 (4)C8—C91.393 (5)
O3—C131.229 (4)C8—H8A0.9300
O4—C131.234 (4)C9—C101.351 (5)
N1—C51.345 (4)C9—H9A0.9300
N1—C11.362 (4)C10—H10A0.9300
N2—C51.368 (4)C11—C121.494 (4)
N2—C61.374 (4)C12—H12A0.9600
N2—H2B0.8600C12—H12B0.9600
N3—C61.348 (4)C12—H12C0.9601
N3—C101.363 (4)C13—C141.539 (4)
C1—C21.357 (5)
N1—Cu—N394.58 (11)N1—C5—N2121.3 (3)
N1—Cu—O2161.08 (11)N1—C5—C4121.3 (3)
N3—Cu—O299.61 (10)N2—C5—C4117.4 (3)
N1—Cu—O198.99 (10)N3—C6—N2120.8 (3)
N3—Cu—O1162.51 (11)N3—C6—C7121.3 (3)
O2—Cu—O164.90 (9)N2—C6—C7117.8 (3)
N1—Cu—O399.66 (9)C8—C7—C6120.2 (3)
N3—Cu—O396.25 (10)C8—C7—H7A119.8
O2—Cu—O391.21 (10)C6—C7—H7A120.0
O1—Cu—O392.31 (10)C7—C8—C9118.7 (3)
N1—Cu—C11131.08 (11)C7—C8—H8A120.7
N3—Cu—C11131.97 (11)C9—C8—H8A120.6
O2—Cu—C1132.55 (10)C10—C9—C8118.9 (3)
O1—Cu—C1132.43 (10)C10—C9—H9A120.5
O3—Cu—C1190.44 (10)C8—C9—H9A120.5
C11—O1—Cu88.59 (19)C9—C10—N3123.3 (3)
C11—O2—Cu89.01 (19)C9—C10—H10A118.4
C13—O3—Cu133.6 (2)N3—C10—H10A118.3
C5—N1—C1117.8 (3)O2—C11—O1117.2 (3)
C5—N1—Cu125.2 (2)O2—C11—C12121.3 (3)
C1—N1—Cu117.0 (2)O1—C11—C12121.5 (3)
C5—N2—C6132.8 (3)O2—C11—Cu58.44 (16)
C5—N2—H2B113.6O1—C11—Cu58.99 (16)
C6—N2—H2B113.6C12—C11—Cu176.1 (3)
C6—N3—C10117.6 (3)C11—C12—H12A109.6
C6—N3—Cu125.2 (2)C11—C12—H12B109.6
C10—N3—Cu117.2 (2)H12A—C12—H12B109.5
N1—C1—C2123.2 (3)C11—C12—H12C109.3
N1—C1—H1A118.3H12A—C12—H12C109.5
C2—C1—H1A118.4H12B—C12—H12C109.5
C1—C2—C3118.6 (3)O4—C13—O3129.4 (3)
C1—C2—H2A120.6O4—C13—C14113.9 (3)
C3—C2—H2A120.8O3—C13—C14116.7 (3)
C4—C3—C2119.8 (3)F1—C14—F3108.7 (4)
C4—C3—H3A120.1F1—C14—F2105.4 (4)
C2—C3—H3A120.1F3—C14—F2103.0 (4)
C3—C4—C5119.3 (3)F1—C14—C13113.8 (3)
C3—C4—H4A120.3F3—C14—C13113.5 (3)
C5—C4—H4A120.5F2—C14—C13111.5 (3)
 

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