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In the title compound, [Fe(C5H5)(C4H9NSi)(CO)2](CF3SO3), the Fe atom is coordinated by two carbonyl groups, a tri­methyl­silyl­isocyanide ligand and a cyclo­penta­dienyl ligand in a typical piano-stool structure. The Fe—CN, C[triple bond]N and CN—Si bond distances are 1.862 (4), 1.157 (6) and 1.794 (4) Å, respectively, and the Fe—C—N—Si arrangement is almost linear.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805013516/sj6080sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805013516/sj6080Isup2.hkl
Contains datablock I

CCDC reference: 274632

Key indicators

  • Single-crystal X-ray study
  • T = 153 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.068
  • wR factor = 0.171
  • Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.75 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C12 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2001); cell refinement: CrystalClear; data reduction: TEXSAN (Molecular Structure Corporation 2000); program(s) used to solve structure: DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

Dicarbonyl(η5-cyclopentadienyl)(trimethylsilylisocyanide)iron(II) trifluoromethanesulfonate top
Crystal data top
[Fe(C5H5)(C4H9NSi)(CO)2](CF3SO3)F(000) = 864.00
Mr = 425.23Dx = 1.546 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ynCell parameters from 7143 reflections
a = 17.370 (5) Åθ = 3.1–27.5°
b = 13.131 (4) ŵ = 1.05 mm1
c = 8.011 (2) ÅT = 153 K
β = 91.803 (7)°Block, yellow
V = 1826.4 (9) Å30.30 × 0.13 × 0.10 mm
Z = 4
Data collection top
Rigaku/MSC Mercury CCD
diffractometer
3344 reflections with I > 2σ(I)
Detector resolution: 14.62 pixels mm-1Rint = 0.042
ω scansθmax = 27.5°
Absorption correction: multi-scan
(Jacobson, 1998)
h = 2222
Tmin = 0.758, Tmax = 0.900k = 1417
17930 measured reflectionsl = 1010
4113 independent reflections
Refinement top
Refinement on F2H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.068 w = 1/[σ2(Fo2) + (0.0484P)2 + 7.0396P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.171(Δ/σ)max = 0.001
S = 1.16Δρmax = 1.65 e Å3
4113 reflectionsΔρmin = 0.60 e Å3
217 parameters
Special details top

Refinement. Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.64307 (4)0.44959 (5)0.72220 (8)0.0219 (2)
S10.70694 (9)0.1433 (1)0.2504 (2)0.0392 (3)
Si10.46863 (7)0.1658 (1)0.7336 (2)0.0289 (3)
F10.6608 (3)0.3320 (3)0.2458 (6)0.081 (1)
F20.5868 (3)0.2328 (6)0.3734 (6)0.106 (2)
F30.5872 (3)0.2291 (6)0.1065 (6)0.113 (2)
O10.5505 (3)0.5886 (4)0.9174 (9)0.087 (2)
O20.5827 (3)0.5220 (4)0.3973 (6)0.059 (1)
O30.7465 (3)0.1639 (3)0.1002 (5)0.051 (1)
O40.7479 (3)0.1672 (3)0.4038 (6)0.060 (1)
O50.6688 (4)0.0472 (4)0.2507 (6)0.083 (2)
N10.5286 (2)0.2771 (3)0.7356 (5)0.0261 (8)
C10.7485 (3)0.5186 (4)0.7783 (9)0.044 (1)
C20.7311 (3)0.4494 (5)0.9057 (7)0.044 (1)
C30.7257 (3)0.3525 (4)0.8342 (6)0.033 (1)
C40.7382 (3)0.3607 (4)0.6628 (6)0.030 (1)
C50.7535 (3)0.4644 (5)0.6291 (7)0.038 (1)
C60.5860 (3)0.5337 (4)0.8423 (9)0.051 (2)
C70.6056 (3)0.4944 (4)0.5246 (7)0.037 (1)
C80.5716 (3)0.3443 (3)0.7314 (5)0.0233 (9)
C90.5379 (4)0.0596 (5)0.7339 (9)0.051 (2)
C100.4116 (4)0.1725 (5)0.9229 (9)0.049 (2)
C110.4090 (3)0.1766 (5)0.5402 (9)0.049 (2)
C120.6309 (4)0.2376 (7)0.2442 (7)0.057 (2)
H10.75570.58970.79090.0443*
H20.72420.46561.01960.0437*
H30.71520.29120.89230.0327*
H40.73670.30660.58390.0301*
H50.76510.49230.52330.0383*
H60.51070.00330.73320.0515*
H70.56810.06370.63740.0515*
H80.57040.06330.83110.0515*
H90.44520.17331.01880.0495*
H100.38140.23280.92050.0495*
H110.37870.11480.92760.0495*
H120.37960.23740.54290.0495*
H130.44140.17780.44680.0495*
H140.37540.11950.53110.0495*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0169 (3)0.0183 (3)0.0305 (4)0.0025 (2)0.0017 (2)0.0011 (3)
S10.0637 (9)0.0241 (6)0.0295 (6)0.0115 (6)0.0026 (6)0.0010 (5)
Si10.0195 (6)0.0224 (6)0.0450 (8)0.0055 (5)0.0043 (5)0.0048 (6)
F10.118 (4)0.055 (3)0.071 (3)0.043 (3)0.022 (3)0.009 (2)
F20.070 (3)0.185 (6)0.065 (3)0.000 (4)0.040 (2)0.003 (3)
F30.061 (3)0.215 (7)0.060 (3)0.038 (4)0.023 (2)0.020 (4)
O10.070 (4)0.064 (3)0.128 (5)0.001 (3)0.041 (3)0.051 (3)
O20.048 (3)0.072 (3)0.057 (3)0.002 (2)0.012 (2)0.032 (2)
O30.068 (3)0.036 (2)0.049 (2)0.013 (2)0.018 (2)0.004 (2)
O40.088 (4)0.043 (2)0.048 (3)0.010 (2)0.027 (2)0.005 (2)
O50.143 (5)0.046 (3)0.060 (3)0.056 (3)0.005 (3)0.003 (2)
N10.018 (2)0.029 (2)0.031 (2)0.007 (2)0.000 (1)0.000 (2)
C10.022 (2)0.032 (3)0.079 (4)0.011 (2)0.002 (3)0.003 (3)
C20.045 (3)0.057 (4)0.029 (3)0.002 (3)0.011 (2)0.012 (3)
C30.026 (2)0.035 (3)0.037 (3)0.000 (2)0.003 (2)0.010 (2)
C40.021 (2)0.039 (3)0.030 (2)0.006 (2)0.001 (2)0.002 (2)
C50.021 (2)0.054 (3)0.040 (3)0.003 (2)0.007 (2)0.022 (3)
C60.035 (3)0.035 (3)0.083 (5)0.009 (2)0.019 (3)0.025 (3)
C70.025 (2)0.038 (3)0.048 (3)0.002 (2)0.001 (2)0.015 (2)
C80.021 (2)0.024 (2)0.025 (2)0.002 (2)0.001 (2)0.001 (2)
C90.043 (3)0.030 (3)0.081 (5)0.005 (3)0.003 (3)0.002 (3)
C100.041 (3)0.044 (3)0.066 (4)0.014 (3)0.025 (3)0.005 (3)
C110.032 (3)0.050 (3)0.066 (4)0.006 (3)0.012 (3)0.017 (3)
C120.045 (3)0.100 (6)0.026 (3)0.009 (4)0.008 (2)0.001 (3)
Geometric parameters (Å, º) top
Fe1—C12.079 (6)N1—C81.157 (6)
Fe1—C22.088 (6)C1—C21.406 (9)
Fe1—C32.099 (5)C1—C51.396 (9)
Fe1—C42.090 (5)C1—H10.947
Fe1—C52.088 (5)C2—C31.398 (8)
Fe1—C61.786 (6)C2—H20.948
Fe1—C71.791 (6)C3—C41.401 (7)
Fe1—C81.862 (4)C3—H30.950
S1—O31.430 (5)C4—C51.414 (8)
S1—O41.436 (5)C4—H40.951
S1—O51.426 (6)C5—H50.951
S1—C121.810 (8)C9—H60.951
Si1—N11.794 (4)C9—H70.950
Si1—C91.842 (6)C9—H80.950
Si1—C101.840 (7)C10—H90.951
Si1—C111.842 (7)C10—H100.949
F1—C121.343 (10)C10—H110.951
F2—C121.309 (8)C11—H120.948
F3—C121.325 (8)C11—H130.950
O1—C61.134 (9)C11—H140.951
O2—C71.143 (7)
F1···C2i3.391 (7)O2···C6ii3.529 (8)
F1···C3i3.528 (7)O3···C5v3.200 (7)
F3···N1i3.174 (6)O3···C3i3.279 (7)
F3···C8i3.368 (7)O3···C11vi3.560 (8)
F3···O1ii3.384 (9)O3···C7v3.567 (7)
F3···C10i3.426 (8)O3···C1v3.586 (8)
O1···O1iii3.22 (1)O4···C1vii3.207 (8)
O1···C10iii3.443 (9)O4···C2vii3.256 (8)
O1···C6iii3.492 (9)O4···C10vi3.537 (8)
O2···C8ii3.339 (7)O5···C2vii3.457 (8)
O2···C7ii3.355 (7)O5···C10viii3.477 (8)
O2···O2ii3.404 (10)O5···C5v3.539 (8)
O2···N1ii3.420 (6)C3···C11ix3.562 (8)
O2···O3iv3.504 (7)
C1—Fe1—C239.4 (2)Fe1—C2—H2124.5
C1—Fe1—C365.6 (2)C1—C2—C3107.7 (5)
C1—Fe1—C466.1 (2)C1—C2—H2126.2
C1—Fe1—C539.2 (2)C3—C2—H2126.2
C1—Fe1—C696.5 (3)Fe1—C3—C270.0 (3)
C1—Fe1—C7109.9 (3)Fe1—C3—C470.1 (3)
C1—Fe1—C8154.0 (2)Fe1—C3—H3125.9
C2—Fe1—C339.0 (2)C2—C3—C4108.7 (5)
C2—Fe1—C466.0 (2)C2—C3—H3125.6
C2—Fe1—C565.9 (2)C4—C3—H3125.7
C2—Fe1—C691.6 (3)Fe1—C4—C370.8 (3)
C2—Fe1—C7149.3 (2)Fe1—C4—C570.2 (3)
C2—Fe1—C8116.5 (2)Fe1—C4—H4124.3
C3—Fe1—C439.1 (2)C3—C4—C5107.3 (5)
C3—Fe1—C565.6 (2)C3—C4—H4126.2
C3—Fe1—C6121.9 (3)C5—C4—H4126.4
C3—Fe1—C7143.2 (2)Fe1—C5—C170.1 (3)
C3—Fe1—C888.8 (2)Fe1—C5—C470.3 (3)
C4—Fe1—C539.6 (2)Fe1—C5—H5125.3
C4—Fe1—C6157.6 (2)C1—C5—C4108.1 (5)
C4—Fe1—C7104.5 (2)C1—C5—H5126.0
C4—Fe1—C897.3 (2)C4—C5—H5126.0
C5—Fe1—C6131.8 (3)Fe1—C6—O1178.8 (6)
C5—Fe1—C788.1 (2)Fe1—C7—O2178.8 (5)
C5—Fe1—C8134.8 (2)Fe1—C8—N1178.2 (4)
C6—Fe1—C794.6 (3)Si1—C9—H6109.5
C6—Fe1—C893.2 (2)Si1—C9—H7109.5
C7—Fe1—C893.1 (2)Si1—C9—H8109.5
O3—S1—O4116.2 (3)H6—C9—H7109.4
O3—S1—O5113.9 (3)H6—C9—H8109.4
O3—S1—C12102.5 (3)H7—C9—H8109.5
O4—S1—O5114.2 (3)Si1—C10—H9109.5
O4—S1—C12102.4 (3)Si1—C10—H10109.6
O5—S1—C12105.5 (4)Si1—C10—H11109.5
N1—Si1—C9103.8 (2)H9—C10—H10109.5
N1—Si1—C10106.3 (2)H9—C10—H11109.3
N1—Si1—C11104.8 (2)H10—C10—H11109.5
C9—Si1—C10113.8 (3)Si1—C11—H12109.5
C9—Si1—C11114.1 (3)Si1—C11—H13109.4
C10—Si1—C11112.8 (3)Si1—C11—H14109.4
Si1—N1—C8174.7 (4)H12—C11—H13109.6
Fe1—C1—C270.6 (3)H12—C11—H14109.5
Fe1—C1—C570.8 (3)H13—C11—H14109.3
Fe1—C1—H1124.4S1—C12—F1110.5 (5)
C2—C1—C5108.2 (5)S1—C12—F2112.9 (6)
C2—C1—H1126.2S1—C12—F3111.3 (6)
C5—C1—H1125.6F1—C12—F2105.9 (6)
Fe1—C2—C170.0 (3)F1—C12—F3107.3 (6)
Fe1—C2—C371.0 (3)F2—C12—F3108.6 (5)
F1—C12—S1—O361.4 (4)F2—C12—S1—O560.8 (6)
F1—C12—S1—O459.4 (5)F3—C12—S1—O357.8 (6)
F1—C12—S1—O5179.2 (4)F3—C12—S1—O4178.5 (5)
F2—C12—S1—O3179.7 (5)F3—C12—S1—O561.7 (6)
F2—C12—S1—O459.0 (6)
Symmetry codes: (i) x, y, z1; (ii) x+1, y+1, z+1; (iii) x+1, y+1, z+2; (iv) x+3/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2; (vi) x+1/2, y+1/2, z1/2; (vii) x+3/2, y1/2, z+3/2; (viii) x+1, y, z+1; (ix) x+1/2, y+1/2, z+1/2.
 

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