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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802001459/bt6104sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802001459/bt6104Isup2.hkl
Contains datablock I

CCDC reference: 180762

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.027
  • wR factor = 0.071
  • Data-to-parameter ratio = 6.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C20 H44 Cu1 F12 N4 O8 P2 Atom count from _chemical_formula_moiety:C5 H11 Cu1 F12 N1 O2 P2 REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.99 From the CIF: _reflns_number_total 544 Count of symmetry unique reflns 506 Completeness (_total/calc) 107.51% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 38 Fraction of Friedel pairs measured 0.075 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure

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)2Dx = 1.659 Mg m3
Mr = 822.07Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I42mCell parameters from 25 reflections
a = 11.831 (6) Åθ = 7–15°
c = 11.760 (8) ŵ = 0.88 mm1
V = 1646 (2) Å3T = 298 K
Z = 2Polyhedron, blue
F(000) = 8460.50 × 0.40 × 0.30 mm
Data collection top
Siemens R3m four-circle
diffractometer
514 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.028
Graphite monochromatorθmax = 26.0°, θmin = 2.4°
ω scansh = 014
Absorption correction: empirical (using intensity measurements)
ψ scan (North et al., 1968)
k = 014
Tmin = 0.657, Tmax = 0.742l = 114
1035 measured reflections2 standard reflections every 150 reflections
544 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)] = 0.027All 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 reflectionsΔρmax = 0.27 e Å3
89 parametersΔρmin = 0.35 e Å3
4 restraintsAbsolute structure: Flack & Schwarzenbach (1988)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.00000.00000.00000.0213 (2)
P10.00000.50000.00000.0260 (3)
F10.00000.50000.1330 (2)0.069 (1)
F20.1359 (2)0.50000.00000.048 (1)
F30.00000.3670 (2)0.00000.066 (1)
O10.1166 (1)0.1166 (1)0.0013 (5)0.030 (1)
O20.1128 (2)0.1128 (2)0.1884 (3)0.047 (1)
N10.2871 (2)0.2871 (2)0.1964 (3)0.029 (1)
C10.1481 (3)0.1481 (3)0.0977 (4)0.028 (1)
C20.2393 (3)0.2393 (3)0.0885 (4)0.028 (1)
C30.1984 (4)0.3448 (4)0.2654 (4)0.047 (1)
C40.3734 (3)0.3734 (3)0.1641 (6)0.052 (2)
H20.303 (3)0.203 (3)0.051 (3)0.04 (1)*
H3a0.153 (4)0.284 (3)0.290 (4)0.06 (2)*
H3b0.232 (3)0.378 (3)0.330 (2)0.04 (1)*
H3c0.161 (3)0.401 (3)0.223 (3)0.04 (1)*
H4a0.426 (4)0.340 (4)0.106 (4)0.10 (2)*
H4b0.402 (3)0.402 (3)0.240 (3)0.02 (1)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0200 (3)0.0200 (3)0.0238 (5)0.0000.0000.000
P10.0273 (6)0.0247 (6)0.0260 (7)0.0000.0000.000
F10.068 (2)0.110 (3)0.028 (1)0.000 (4)0.0000.000
F20.028 (1)0.047 (1)0.070 (2)0.0000.0000.012 (3)
F30.051 (2)0.026 (1)0.120 (3)0.0000.012 (3)0.000
O10.029 (1)0.029 (1)0.032 (1)0.005 (1)0.005 (2)0.005 (2)
O20.051 (2)0.051 (2)0.039 (2)0.017 (2)0.007 (1)0.007 (1)
N10.029 (1)0.029 (1)0.030 (2)0.000 (2)0.007 (1)0.007 (1)
C10.022 (1)0.022 (1)0.040 (3)0.002 (2)0.001 (1)0.001 (1)
C20.028 (1)0.028 (1)0.028 (2)0.001 (2)0.005 (1)0.005 (1)
C30.050 (3)0.048 (2)0.042 (2)0.018 (2)0.007 (2)0.016 (2)
C40.049 (2)0.049 (2)0.059 (4)0.019 (3)0.012 (2)0.012 (2)
Geometric parameters (Å, º) top
Cu1—O11.951 (3)N1—C3vi1.492 (5)
Cu1—O1i1.951 (3)N1—C31.492 (5)
Cu1—O1ii1.951 (3)N1—C41.493 (7)
Cu1—O1iii1.951 (3)N1—C21.501 (6)
P1—F1iv1.565 (3)C1—C21.529 (6)
P1—F11.565 (3)C2—H20.97 (4)
P1—F31.573 (3)C3—H3a0.94 (2)
P1—F3v1.573 (3)C3—H3b0.94 (2)
P1—F21.608 (2)C3—H3c0.94 (2)
P1—F2v1.608 (2)C4—H4a1.01 (3)
O1—C11.277 (8)C4—H4b1.01 (3)
O2—C11.219 (6)
O1—Cu1—O1i179.1 (3)C3vi—N1—C3110.3 (5)
O1—Cu1—O1ii90.003 (3)C3vi—N1—C4107.9 (3)
O1—Cu1—O1iii90.003 (3)C3—N1—C4107.9 (3)
O1i—Cu1—O1ii90.003 (3)C3vi—N1—C2111.5 (3)
O1i—Cu1—O1iii90.003 (3)C3—N1—C2111.5 (3)
O1iii—Cu1—O1ii179.1 (3)C4—N1—C2107.5 (4)
F1iv—P1—F1180.0O2—C1—O1126.7 (4)
F1iv—P1—F3v90.0O2—C1—C2123.0 (4)
F1—P1—F3v90.0O1—C1—C2110.3 (4)
F1iv—P1—F390.0N1—C2—C1118.2 (4)
F1—P1—F390.0N1—C2—H2105 (2)
F3v—P1—F3180.0C1—C2—H2106 (2)
F1iv—P1—F2v90.0N1—C3—H3a103 (3)
F1—P1—F2v90.0N1—C3—H3b109 (2)
F3v—P1—F2v90.0H3a—C3—H3b108 (4)
F3—P1—F2v90.0N1—C3—H3c112 (2)
F1iv—P1—F290.0H3a—C3—H3c116 (4)
F1—P1—F290.0H3b—C3—H3c109 (3)
F3v—P1—F290.0N1—C4—H4a109 (3)
F3—P1—F290.0N1—C4—H4b103 (3)
F2v—P1—F2180.0H4a—C4—H4b122 (3)
C1—O1—Cu1113.9 (4)
O1iii—Cu1—O1—C189.6 (2)C3—N1—C2—C161.9 (3)
O1ii—Cu1—O1—C189.6 (2)C4—N1—C2—C1180.0
Cu1—O1—C1—O20.0O2—C1—C2—N10.0
Cu1—O1—C1—C2180.0O1—C1—C2—N1180.0
C3vi—N1—C2—C161.9 (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.
 

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