metal-organic compounds
The Cu atom in the title compound, [Cu(C5H11NO2)4](PF6)2, shows square-planar coordination. The asymmetric unit comprises one eighth of the molecular formula.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802001459/bt6104sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802001459/bt6104Isup2.hkl |
CCDC reference: 180762
Computing details top
Data collection: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Tetrakis(trimethylammonioacetato-O)copper(II) bis(hexafluorophosphate) top
Crystal data top
[Cu(C5H11NO2)4](PF6)2 | Dx = 1.659 Mg m−3 |
Mr = 822.07 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, I42m | Cell parameters from 25 reflections |
a = 11.831 (6) Å | θ = 7–15° |
c = 11.760 (8) Å | µ = 0.88 mm−1 |
V = 1646 (2) Å3 | T = 298 K |
Z = 2 | Polyhedron, blue |
F(000) = 846 | 0.50 × 0.40 × 0.30 mm |
Data collection top
Siemens R3m four-circle diffractometer | 514 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.028 |
Graphite monochromator | θmax = 26.0°, θmin = 2.4° |
ω scans | h = 0→14 |
Absorption correction: empirical (using intensity measurements) ψ scan (North et al., 1968) | k = 0→14 |
Tmin = 0.657, Tmax = 0.742 | l = −1→14 |
1035 measured reflections | 2 standard reflections every 150 reflections |
544 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.027 | All H-atom parameters refined |
wR(F2) = 0.071 | w = 1/[σ2(Fo2) + (0.048P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max < 0.001 |
544 reflections | Δρmax = 0.27 e Å−3 |
89 parameters | Δρmin = −0.35 e Å−3 |
4 restraints | Absolute structure: Flack & Schwarzenbach (1988) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (3) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.0000 | 0.0000 | 0.0000 | 0.0213 (2) | |
P1 | 0.0000 | 0.5000 | 0.0000 | 0.0260 (3) | |
F1 | 0.0000 | 0.5000 | −0.1330 (2) | 0.069 (1) | |
F2 | 0.1359 (2) | 0.5000 | 0.0000 | 0.048 (1) | |
F3 | 0.0000 | 0.3670 (2) | 0.0000 | 0.066 (1) | |
O1 | 0.1166 (1) | 0.1166 (1) | −0.0013 (5) | 0.030 (1) | |
O2 | 0.1128 (2) | 0.1128 (2) | 0.1884 (3) | 0.047 (1) | |
N1 | 0.2871 (2) | 0.2871 (2) | 0.1964 (3) | 0.029 (1) | |
C1 | 0.1481 (3) | 0.1481 (3) | 0.0977 (4) | 0.028 (1) | |
C2 | 0.2393 (3) | 0.2393 (3) | 0.0885 (4) | 0.028 (1) | |
C3 | 0.1984 (4) | 0.3448 (4) | 0.2654 (4) | 0.047 (1) | |
C4 | 0.3734 (3) | 0.3734 (3) | 0.1641 (6) | 0.052 (2) | |
H2 | 0.303 (3) | 0.203 (3) | 0.051 (3) | 0.04 (1)* | |
H3a | 0.153 (4) | 0.284 (3) | 0.290 (4) | 0.06 (2)* | |
H3b | 0.232 (3) | 0.378 (3) | 0.330 (2) | 0.04 (1)* | |
H3c | 0.161 (3) | 0.401 (3) | 0.223 (3) | 0.04 (1)* | |
H4a | 0.426 (4) | 0.340 (4) | 0.106 (4) | 0.10 (2)* | |
H4b | 0.402 (3) | 0.402 (3) | 0.240 (3) | 0.02 (1)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0200 (3) | 0.0200 (3) | 0.0238 (5) | 0.000 | 0.000 | 0.000 |
P1 | 0.0273 (6) | 0.0247 (6) | 0.0260 (7) | 0.000 | 0.000 | 0.000 |
F1 | 0.068 (2) | 0.110 (3) | 0.028 (1) | 0.000 (4) | 0.000 | 0.000 |
F2 | 0.028 (1) | 0.047 (1) | 0.070 (2) | 0.000 | 0.000 | 0.012 (3) |
F3 | 0.051 (2) | 0.026 (1) | 0.120 (3) | 0.000 | 0.012 (3) | 0.000 |
O1 | 0.029 (1) | 0.029 (1) | 0.032 (1) | −0.005 (1) | −0.005 (2) | −0.005 (2) |
O2 | 0.051 (2) | 0.051 (2) | 0.039 (2) | −0.017 (2) | 0.007 (1) | 0.007 (1) |
N1 | 0.029 (1) | 0.029 (1) | 0.030 (2) | 0.000 (2) | −0.007 (1) | −0.007 (1) |
C1 | 0.022 (1) | 0.022 (1) | 0.040 (3) | 0.002 (2) | −0.001 (1) | −0.001 (1) |
C2 | 0.028 (1) | 0.028 (1) | 0.028 (2) | −0.001 (2) | −0.005 (1) | −0.005 (1) |
C3 | 0.050 (3) | 0.048 (2) | 0.042 (2) | 0.018 (2) | −0.007 (2) | −0.016 (2) |
C4 | 0.049 (2) | 0.049 (2) | 0.059 (4) | −0.019 (3) | −0.012 (2) | −0.012 (2) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.951 (3) | N1—C3vi | 1.492 (5) |
Cu1—O1i | 1.951 (3) | N1—C3 | 1.492 (5) |
Cu1—O1ii | 1.951 (3) | N1—C4 | 1.493 (7) |
Cu1—O1iii | 1.951 (3) | N1—C2 | 1.501 (6) |
P1—F1iv | 1.565 (3) | C1—C2 | 1.529 (6) |
P1—F1 | 1.565 (3) | C2—H2 | 0.97 (4) |
P1—F3 | 1.573 (3) | C3—H3a | 0.94 (2) |
P1—F3v | 1.573 (3) | C3—H3b | 0.94 (2) |
P1—F2 | 1.608 (2) | C3—H3c | 0.94 (2) |
P1—F2v | 1.608 (2) | C4—H4a | 1.01 (3) |
O1—C1 | 1.277 (8) | C4—H4b | 1.01 (3) |
O2—C1 | 1.219 (6) | ||
O1—Cu1—O1i | 179.1 (3) | C3vi—N1—C3 | 110.3 (5) |
O1—Cu1—O1ii | 90.003 (3) | C3vi—N1—C4 | 107.9 (3) |
O1—Cu1—O1iii | 90.003 (3) | C3—N1—C4 | 107.9 (3) |
O1i—Cu1—O1ii | 90.003 (3) | C3vi—N1—C2 | 111.5 (3) |
O1i—Cu1—O1iii | 90.003 (3) | C3—N1—C2 | 111.5 (3) |
O1iii—Cu1—O1ii | 179.1 (3) | C4—N1—C2 | 107.5 (4) |
F1iv—P1—F1 | 180.0 | O2—C1—O1 | 126.7 (4) |
F1iv—P1—F3v | 90.0 | O2—C1—C2 | 123.0 (4) |
F1—P1—F3v | 90.0 | O1—C1—C2 | 110.3 (4) |
F1iv—P1—F3 | 90.0 | N1—C2—C1 | 118.2 (4) |
F1—P1—F3 | 90.0 | N1—C2—H2 | 105 (2) |
F3v—P1—F3 | 180.0 | C1—C2—H2 | 106 (2) |
F1iv—P1—F2v | 90.0 | N1—C3—H3a | 103 (3) |
F1—P1—F2v | 90.0 | N1—C3—H3b | 109 (2) |
F3v—P1—F2v | 90.0 | H3a—C3—H3b | 108 (4) |
F3—P1—F2v | 90.0 | N1—C3—H3c | 112 (2) |
F1iv—P1—F2 | 90.0 | H3a—C3—H3c | 116 (4) |
F1—P1—F2 | 90.0 | H3b—C3—H3c | 109 (3) |
F3v—P1—F2 | 90.0 | N1—C4—H4a | 109 (3) |
F3—P1—F2 | 90.0 | N1—C4—H4b | 103 (3) |
F2v—P1—F2 | 180.0 | H4a—C4—H4b | 122 (3) |
C1—O1—Cu1 | 113.9 (4) | ||
O1iii—Cu1—O1—C1 | 89.6 (2) | C3—N1—C2—C1 | −61.9 (3) |
O1ii—Cu1—O1—C1 | −89.6 (2) | C4—N1—C2—C1 | 180.0 |
Cu1—O1—C1—O2 | 0.0 | O2—C1—C2—N1 | 0.0 |
Cu1—O1—C1—C2 | 180.0 | O1—C1—C2—N1 | 180.0 |
C3vi—N1—C2—C1 | 61.9 (3) |
Symmetry codes: (i) −x, −y, z; (ii) y, −x, −z; (iii) −y, x, −z; (iv) −x, y, −z; (v) −x, −y+1, z; (vi) y, x, z. |