Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010001249X/qa0385sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S010827010001249X/qa0385Isup2.hkl |
CCDC reference: 152660
The complex was synthesized by dissolving tert-butyl acetoacetate (9.8 ml, 60 mmol) and potassium acetate (5.88 g, 60 mmol) in ethanol (30 ml). This was followed by the addition of iron(III) chloride (5.4 g, 20 mmol) dissolved in water (20 ml). The mixture was stirred under ice-cold conditions for 6 h and the precipitate which formed was filtered off, washed with water and recrystallized from cyclohexane. Single crystals were obtained by slow evaporation from a solution in cyclohexane.
The positional parameters of all the H atoms were calculated geometrically and fixed with U(H) = 1.2Ueq(parent atom).
Data collection: CrystalClear (Rigaku Corporation, 1999); cell refinement: CrystalClear (Rigaku, 1999); data reduction: CrystalClear; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: WinGX (Farrugia, 1998).
[Fe(C8H13O3)3] | F(000) = 1124 |
Mr = 527.4 | Dx = 1.278 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
a = 9.598 (3) Å | Cell parameters from 10463 reflections |
b = 16.056 (4) Å | θ = 2.5–28.5° |
c = 18.112 (4) Å | µ = 0.60 mm−1 |
β = 100.88 (2)° | T = 173 K |
V = 2741 (1) Å3 | Prism, red |
Z = 4 | 0.15 × 0.15 × 0.10 mm |
Rigaku AFC8 coupled with mercury CCD diffractometer | 3190 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.06 |
Graphite monochromator | θmax = 30.6°, θmin = 2.5° |
ω scans | h = 0→13 |
31072 measured reflections | k = −22→22 |
7261 independent reflections | l = −24→23 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.062 | w = 1/[σ2(Fo2) + (0.0144P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.173 | (Δ/σ)max = 0.007 |
S = 0.91 | Δρmax = 0.54 e Å−3 |
7261 reflections | Δρmin = −0.56 e Å−3 |
319 parameters |
[Fe(C8H13O3)3] | V = 2741 (1) Å3 |
Mr = 527.4 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 9.598 (3) Å | µ = 0.60 mm−1 |
b = 16.056 (4) Å | T = 173 K |
c = 18.112 (4) Å | 0.15 × 0.15 × 0.10 mm |
β = 100.88 (2)° |
Rigaku AFC8 coupled with mercury CCD diffractometer | 3190 reflections with I > 2σ(I) |
31072 measured reflections | Rint = 0.06 |
7261 independent reflections |
R[F2 > 2σ(F2)] = 0.062 | 0 restraints |
wR(F2) = 0.173 | H-atom parameters constrained |
S = 0.91 | Δρmax = 0.54 e Å−3 |
7261 reflections | Δρmin = −0.56 e Å−3 |
319 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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.80599 (6) | 0.23407 (4) | 0.36506 (3) | 0.03710 (17) | |
O7 | 0.7703 (3) | 0.14036 (19) | 0.42707 (16) | 0.0424 (7) | |
O9 | 1.2082 (3) | 0.1857 (2) | 0.49675 (16) | 0.0468 (8) | |
O3 | 0.8416 (3) | 0.09677 (19) | 0.17076 (16) | 0.0440 (7) | |
O5 | 0.7753 (3) | 0.31212 (19) | 0.44253 (16) | 0.0438 (7) | |
O4 | 0.8704 (3) | 0.33228 (18) | 0.30941 (15) | 0.0390 (7) | |
O8 | 1.0169 (3) | 0.22319 (19) | 0.41152 (15) | 0.0416 (7) | |
O6 | 0.9472 (3) | 0.46255 (17) | 0.29270 (16) | 0.0431 (7) | |
O2 | 0.6174 (3) | 0.24213 (18) | 0.30226 (14) | 0.0380 (6) | |
O1 | 0.8590 (3) | 0.15981 (18) | 0.28328 (16) | 0.0398 (7) | |
C12 | 0.9721 (5) | 0.4433 (3) | 0.2163 (2) | 0.0396 (10) | |
C20 | 1.3070 (4) | 0.2398 (3) | 0.4636 (2) | 0.0400 (9) | |
C14 | 0.8346 (5) | 0.4206 (3) | 0.1656 (2) | 0.0484 (11) | |
H14A | 0.7994 | 0.368 | 0.1825 | 0.073* | |
H14B | 0.8501 | 0.4144 | 0.114 | 0.073* | |
H14C | 0.7647 | 0.4647 | 0.1674 | 0.073* | |
C1 | 0.5783 (4) | 0.2273 (3) | 0.2305 (2) | 0.0359 (8) | |
C2 | 0.6555 (4) | 0.1823 (3) | 0.1881 (2) | 0.0417 (10) | |
H2 | 0.6174 | 0.1744 | 0.1363 | 0.05* | |
C7 | 1.0941 (5) | 0.1290 (3) | 0.1993 (3) | 0.0479 (11) | |
H7A | 1.071 | 0.1672 | 0.1566 | 0.072* | |
H7B | 1.1885 | 0.1051 | 0.2006 | 0.072* | |
H7C | 1.0932 | 0.1595 | 0.2461 | 0.072* | |
C4 | 0.9856 (5) | 0.0600 (3) | 0.1911 (3) | 0.0411 (10) | |
C8 | 0.4354 (4) | 0.2607 (3) | 0.1958 (2) | 0.0433 (10) | |
H8A | 0.3622 | 0.2316 | 0.217 | 0.065* | |
H8B | 0.4188 | 0.2519 | 0.1413 | 0.065* | |
H8C | 0.4317 | 0.3204 | 0.2065 | 0.065* | |
C18 | 0.9926 (5) | 0.1279 (3) | 0.5085 (2) | 0.0449 (10) | |
H18 | 1.0421 | 0.1028 | 0.5534 | 0.054* | |
C3 | 0.7892 (4) | 0.1472 (3) | 0.2179 (2) | 0.0378 (9) | |
C17 | 0.8514 (5) | 0.1097 (3) | 0.4859 (2) | 0.0390 (9) | |
C10 | 0.8793 (5) | 0.4339 (3) | 0.4057 (2) | 0.0433 (10) | |
H10 | 0.9095 | 0.4889 | 0.4202 | 0.052* | |
C19 | 1.0691 (4) | 0.1820 (3) | 0.4685 (2) | 0.0374 (9) | |
C13 | 1.0846 (5) | 0.3762 (3) | 0.2201 (3) | 0.0514 (12) | |
H13A | 1.1636 | 0.3884 | 0.2614 | 0.077* | |
H13B | 1.1193 | 0.3748 | 0.1726 | 0.077* | |
H13C | 1.0435 | 0.322 | 0.2287 | 0.077* | |
C21 | 1.3078 (5) | 0.2154 (4) | 0.3840 (3) | 0.0649 (15) | |
H21A | 1.3196 | 0.1549 | 0.381 | 0.097* | |
H21B | 1.3864 | 0.2434 | 0.3666 | 0.097* | |
H21C | 1.2178 | 0.2318 | 0.3521 | 0.097* | |
C11 | 0.8986 (4) | 0.4050 (3) | 0.3346 (2) | 0.0392 (9) | |
C16 | 0.7988 (6) | 0.4231 (3) | 0.5290 (3) | 0.0523 (12) | |
H16A | 0.6995 | 0.4166 | 0.5341 | 0.078* | |
H16B | 0.8232 | 0.4825 | 0.5307 | 0.078* | |
H16C | 0.8603 | 0.3941 | 0.5703 | 0.078* | |
C5 | 0.9941 (5) | 0.0072 (4) | 0.1226 (3) | 0.0636 (15) | |
H5A | 0.9225 | −0.037 | 0.1177 | 0.095* | |
H5B | 1.0887 | −0.0177 | 0.1283 | 0.095* | |
H5C | 0.9764 | 0.0423 | 0.0775 | 0.095* | |
C22 | 1.2692 (6) | 0.3291 (3) | 0.4708 (3) | 0.0604 (13) | |
H22A | 1.1799 | 0.3412 | 0.4364 | 0.091* | |
H22B | 1.3446 | 0.3644 | 0.4583 | 0.091* | |
H22C | 1.2582 | 0.3403 | 0.5226 | 0.091* | |
C24 | 0.7791 (5) | 0.0521 (3) | 0.5319 (3) | 0.0512 (12) | |
H24A | 0.7034 | 0.0821 | 0.5502 | 0.077* | |
H24B | 0.8484 | 0.0315 | 0.5749 | 0.077* | |
H24C | 0.7384 | 0.0049 | 0.5008 | 0.077* | |
C15 | 1.0252 (6) | 0.5251 (3) | 0.1916 (3) | 0.0557 (13) | |
H15A | 0.9521 | 0.5678 | 0.1909 | 0.084* | |
H15B | 1.0466 | 0.519 | 0.1411 | 0.084* | |
H15C | 1.1113 | 0.5415 | 0.2268 | 0.084* | |
C9 | 0.8190 (5) | 0.3869 (3) | 0.4553 (2) | 0.0392 (9) | |
C6 | 0.9989 (6) | 0.0061 (3) | 0.2594 (4) | 0.0711 (17) | |
H6A | 0.9909 | 0.0405 | 0.3031 | 0.107* | |
H6B | 1.0913 | −0.0219 | 0.2682 | 0.107* | |
H6C | 0.9231 | −0.0358 | 0.2517 | 0.107* | |
C23 | 1.4496 (5) | 0.2195 (4) | 0.5133 (3) | 0.0674 (15) | |
H23A | 1.4444 | 0.2298 | 0.566 | 0.101* | |
H23B | 1.5234 | 0.2547 | 0.4989 | 0.101* | |
H23C | 1.4726 | 0.1608 | 0.5068 | 0.101* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0346 (3) | 0.0435 (3) | 0.0344 (3) | −0.0002 (3) | 0.0096 (2) | 0.0023 (3) |
O7 | 0.0386 (17) | 0.0480 (18) | 0.0414 (16) | −0.0057 (14) | 0.0094 (13) | 0.0079 (14) |
O9 | 0.0346 (16) | 0.056 (2) | 0.0481 (17) | −0.0070 (15) | 0.0023 (13) | 0.0123 (15) |
O3 | 0.0320 (15) | 0.0563 (19) | 0.0435 (17) | 0.0059 (14) | 0.0064 (13) | −0.0144 (14) |
O5 | 0.0460 (18) | 0.0499 (19) | 0.0384 (15) | −0.0042 (15) | 0.0155 (13) | −0.0053 (14) |
O4 | 0.0438 (17) | 0.0340 (16) | 0.0419 (16) | 0.0018 (13) | 0.0149 (13) | 0.0008 (12) |
O8 | 0.0362 (16) | 0.0508 (18) | 0.0375 (14) | −0.0020 (14) | 0.0060 (12) | 0.0080 (14) |
O6 | 0.055 (2) | 0.0369 (16) | 0.0400 (15) | −0.0039 (14) | 0.0151 (14) | −0.0027 (13) |
O2 | 0.0324 (14) | 0.0447 (17) | 0.0375 (14) | 0.0020 (13) | 0.0077 (11) | −0.0018 (13) |
O1 | 0.0363 (16) | 0.0447 (17) | 0.0372 (15) | 0.0066 (13) | 0.0042 (12) | −0.0017 (13) |
C12 | 0.040 (2) | 0.038 (2) | 0.043 (2) | −0.0009 (19) | 0.0115 (19) | 0.0026 (18) |
C20 | 0.032 (2) | 0.049 (3) | 0.0380 (19) | −0.0028 (19) | 0.0054 (16) | 0.0045 (19) |
C14 | 0.043 (3) | 0.062 (3) | 0.040 (2) | −0.004 (2) | 0.008 (2) | −0.001 (2) |
C1 | 0.0305 (19) | 0.037 (2) | 0.041 (2) | −0.0022 (18) | 0.0085 (16) | 0.0044 (19) |
C2 | 0.035 (2) | 0.052 (3) | 0.038 (2) | 0.005 (2) | 0.0082 (18) | 0.004 (2) |
C7 | 0.038 (2) | 0.050 (3) | 0.056 (3) | −0.001 (2) | 0.009 (2) | −0.004 (2) |
C4 | 0.031 (2) | 0.041 (2) | 0.052 (2) | 0.0033 (18) | 0.0093 (19) | −0.002 (2) |
C8 | 0.034 (2) | 0.048 (3) | 0.047 (2) | 0.004 (2) | 0.0072 (17) | 0.002 (2) |
C18 | 0.045 (3) | 0.050 (3) | 0.039 (2) | −0.003 (2) | 0.0063 (19) | 0.008 (2) |
C3 | 0.031 (2) | 0.039 (2) | 0.044 (2) | −0.0004 (18) | 0.0096 (18) | 0.0006 (18) |
C17 | 0.036 (2) | 0.040 (2) | 0.042 (2) | 0.0016 (19) | 0.0132 (18) | 0.0047 (19) |
C10 | 0.049 (3) | 0.037 (2) | 0.044 (2) | −0.002 (2) | 0.011 (2) | −0.0020 (19) |
C19 | 0.037 (2) | 0.041 (2) | 0.033 (2) | 0.0008 (19) | 0.0054 (17) | −0.0008 (18) |
C13 | 0.046 (3) | 0.052 (3) | 0.059 (3) | 0.008 (2) | 0.019 (2) | 0.005 (2) |
C21 | 0.047 (3) | 0.094 (4) | 0.058 (3) | −0.005 (3) | 0.021 (2) | −0.021 (3) |
C11 | 0.032 (2) | 0.042 (2) | 0.045 (2) | 0.0051 (18) | 0.0093 (18) | 0.0077 (19) |
C16 | 0.059 (3) | 0.056 (3) | 0.044 (3) | 0.001 (2) | 0.015 (2) | −0.004 (2) |
C5 | 0.043 (3) | 0.073 (4) | 0.077 (4) | −0.001 (3) | 0.017 (3) | −0.033 (3) |
C22 | 0.063 (3) | 0.050 (3) | 0.067 (3) | −0.011 (3) | 0.010 (3) | −0.003 (3) |
C24 | 0.050 (3) | 0.052 (3) | 0.054 (3) | −0.004 (2) | 0.016 (2) | 0.015 (2) |
C15 | 0.066 (3) | 0.045 (3) | 0.062 (3) | −0.007 (2) | 0.025 (3) | 0.005 (2) |
C9 | 0.040 (2) | 0.043 (2) | 0.037 (2) | 0.008 (2) | 0.0094 (18) | −0.0045 (19) |
C6 | 0.068 (4) | 0.054 (3) | 0.100 (4) | 0.018 (3) | 0.039 (3) | 0.030 (3) |
C23 | 0.037 (3) | 0.091 (4) | 0.069 (3) | −0.008 (3) | −0.001 (2) | 0.021 (3) |
Fe1—O5 | 1.945 (3) | C12—C14 | 1.503 (6) |
Fe1—O7 | 1.946 (3) | C12—C15 | 1.506 (6) |
Fe1—O2 | 1.952 (3) | C12—C13 | 1.518 (6) |
Fe1—O4 | 2.030 (3) | C20—C22 | 1.491 (7) |
Fe1—O1 | 2.039 (3) | C20—C21 | 1.496 (6) |
Fe1—O8 | 2.048 (3) | C20—C23 | 1.524 (6) |
O7—C17 | 1.292 (5) | C1—C2 | 1.368 (5) |
O9—C19 | 1.338 (5) | C1—C8 | 1.496 (6) |
O9—C20 | 1.493 (5) | C2—C3 | 1.412 (6) |
O3—C3 | 1.341 (5) | C7—C4 | 1.508 (6) |
O3—C4 | 1.483 (5) | C4—C6 | 1.496 (7) |
O5—C9 | 1.278 (5) | C4—C5 | 1.518 (6) |
O4—C11 | 1.265 (5) | C18—C17 | 1.371 (6) |
O8—C19 | 1.249 (5) | C18—C19 | 1.421 (6) |
O6—C11 | 1.334 (5) | C17—C24 | 1.500 (6) |
O6—C12 | 1.481 (5) | C10—C9 | 1.382 (6) |
O2—C1 | 1.305 (4) | C10—C11 | 1.413 (6) |
O1—C3 | 1.263 (5) | C16—C9 | 1.502 (6) |
O5—Fe1—O7 | 90.8 (1) | O9—C20—C21 | 110.7 (4) |
O5—Fe1—O2 | 97.4 (1) | C22—C20—C23 | 111.1 (4) |
O7—Fe1—O2 | 98.2 (1) | O9—C20—C23 | 101.9 (3) |
O5—Fe1—O4 | 87.7 (1) | C21—C20—C23 | 110.2 (4) |
O7—Fe1—O4 | 172.1 (1) | O2—C1—C2 | 124.8 (4) |
O2—Fe1—O4 | 89.7 (1) | O2—C1—C8 | 114.9 (3) |
O5—Fe1—O1 | 173.4 (1) | C2—C1—C8 | 120.3 (4) |
O7—Fe1—O1 | 93.6 (1) | C1—C2—C3 | 123.1 (4) |
O2—Fe1—O1 | 86.9 (1) | O3—C4—C6 | 111.5 (4) |
O4—Fe1—O1 | 87.3 (1) | O3—C4—C7 | 109.0 (3) |
O5—Fe1—O8 | 91.8 (1) | C6—C4—C7 | 113.2 (4) |
O7—Fe1—O8 | 88.0 (1) | O3—C4—C5 | 102.1 (4) |
O2—Fe1—O8 | 168.9 (1) | C6—C4—C5 | 110.1 (4) |
O4—Fe1—O8 | 84.3 (1) | C7—C4—C5 | 110.4 (4) |
O1—Fe1—O8 | 83.4 (1) | C17—C18—C19 | 123.6 (4) |
C17—O7—Fe1 | 128.7 (3) | O1—C3—O3 | 119.8 (4) |
C19—O9—C20 | 122.4 (3) | O1—C3—C2 | 125.2 (4) |
C3—O3—C4 | 121.7 (3) | O3—C3—C2 | 114.9 (4) |
C9—O5—Fe1 | 130.3 (3) | O7—C17—C18 | 125.0 (4) |
C11—O4—Fe1 | 127.1 (3) | O7—C17—C24 | 115.0 (4) |
C19—O8—Fe1 | 126.6 (3) | C18—C17—C24 | 120.0 (4) |
C11—O6—C12 | 121.5 (3) | C9—C10—C11 | 123.8 (4) |
C1—O2—Fe1 | 129.0 (2) | O8—C19—O9 | 120.6 (4) |
C3—O1—Fe1 | 127.9 (3) | O8—C19—C18 | 125.5 (4) |
O6—C12—C14 | 110.0 (3) | O9—C19—C18 | 114.0 (4) |
O6—C12—C15 | 102.6 (3) | O4—C11—O6 | 120.5 (4) |
C14—C12—C15 | 109.7 (4) | O4—C11—C10 | 125.2 (4) |
O6—C12—C13 | 110.2 (3) | O6—C11—C10 | 114.3 (4) |
C14—C12—C13 | 113.0 (4) | O5—C9—C10 | 123.9 (4) |
C15—C12—C13 | 110.8 (4) | O5—C9—C16 | 115.6 (4) |
C22—C20—O9 | 109.9 (4) | C10—C9—C16 | 120.5 (4) |
C22—C20—C21 | 112.5 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
C14—H14A···O4 | 0.98 | 2.34 | 2.928 (5) | 118 (1) |
C7—H7C···O1 | 0.98 | 2.47 | 2.991 (6) | 113 (1) |
C13—H13C···O4 | 0.98 | 2.42 | 2.932 (6) | 112 (1) |
C21—H21C···O8 | 0.98 | 2.38 | 2.930 (6) | 115 (1) |
C22—H22A···O8 | 0.98 | 2.44 | 2.988 (6) | 115 (1) |
C6—H6A···O1 | 0.98 | 2.29 | 2.881 (7) | 118 (1) |
Experimental details
Crystal data | |
Chemical formula | [Fe(C8H13O3)3] |
Mr | 527.4 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 173 |
a, b, c (Å) | 9.598 (3), 16.056 (4), 18.112 (4) |
β (°) | 100.88 (2) |
V (Å3) | 2741 (1) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.60 |
Crystal size (mm) | 0.15 × 0.15 × 0.10 |
Data collection | |
Diffractometer | Rigaku AFC8 coupled with mercury CCD diffractometer |
Absorption correction | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 31072, 7261, 3190 |
Rint | 0.06 |
(sin θ/λ)max (Å−1) | 0.716 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.062, 0.173, 0.91 |
No. of reflections | 7261 |
No. of parameters | 319 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.54, −0.56 |
Computer programs: CrystalClear (Rigaku Corporation, 1999), CrystalClear (Rigaku, 1999), CrystalClear, SHELXS86 (Sheldrick, 1985), SHELXL97 (Sheldrick, 1997), WinGX (Farrugia, 1998).
Fe1—O5 | 1.945 (3) | Fe1—O4 | 2.030 (3) |
Fe1—O7 | 1.946 (3) | Fe1—O1 | 2.039 (3) |
Fe1—O2 | 1.952 (3) | Fe1—O8 | 2.048 (3) |
O5—Fe1—O4 | 87.7 (1) | O2—Fe1—O1 | 86.9 (1) |
O7—Fe1—O4 | 172.1 (1) | O7—Fe1—O8 | 88.0 (1) |
O5—Fe1—O1 | 173.4 (1) | O2—Fe1—O8 | 168.9 (1) |
D—H···A | D—H | H···A | D···A | D—H···A |
C14—H14A···O4 | 0.98 | 2.34 | 2.928 (5) | 117.6 (3) |
C7—H7C···O1 | 0.98 | 2.47 | 2.991 (6) | 113.2 (3) |
C13—H13C···O4 | 0.98 | 2.42 | 2.932 (6) | 112.3 (3) |
C21—H21C···O8 | 0.98 | 2.38 | 2.930 (6) | 114.6 (3) |
C22—H22A···O8 | 0.98 | 2.44 | 2.988 (6) | 114.6 (3) |
C6—H6A···O1 | 0.98 | 2.29 | 2.881 (7) | 118.1 (3) |
Subscribe to Acta Crystallographica Section C: Structural Chemistry
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register
We have been exploring the use of metalorganic (MO) complexes as precursors for chemical vapour deposition (CVD) of thin films (Patnaik et al., 1996). In the title compound, (I), an iron complex, the ligand has tert-butoxy as the terminal group on one side and methyl on the other. The bulky groups render the complex more volatile, a very desirable quality for CVD.
The coordination geometry is essentially octahedral. The Fe—O bond lengths range from 1.945 (3) to 2.048 (3) Å and the O—Fe—O bond angles within the chelate rings range from 86.9 (1) to 88.0 (1)°. The bite O···O distances are comparable to those observed in similar iron complexes (Pfluger & Haradem, 1983; Soling, 1976). The six-membered chelate rings are significantly non-planar and adopt a half-chair conformation with the Fe atom out of the plane by about 0.3 Å, unlike the boat conformation observed other iron complexes (Clegg, 1985; Calogero et al., 1997). It is noted that the average Fe—O lengths in each chelate ring are 1.948 and 2.039 Å, the shorter length being on the same side as the methyl group.
The angles between the best planes fitted through the six atoms of each ring are 100, 91 and 105°. The intramolecular short contacts are only of the C—H···O type, involving the tertiary butyl C atom and the chelate ring O atom. The distances range from 2.881 (7) to 2.991 (6) Å and the C—H···O angles vary from 112.3 (3) to 118.1 (3)°. There are no significant intermolecular C—H···O interactions and the packing is dominated by van der Waals interactions.