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In the title compound, [Cr(C13H11N)(CO)5], the imino ligand displays weak [pi]-acceptor capabilities and, in contrast to Fischer-type carbene complexes, is not positioned on the bisecting line of the angle between two CO ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011070/qa0362sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011070/qa0362Isup2.hkl
Contains datablock I

CCDC reference: 150731

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97.

N-benzylideneaniline(pentacarbonyl)chromium(0) top
Crystal data top
[Cr(C13H11N)(CO)5]F(000) = 760
Mr = 373.28Dx = 1.494 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 13.0959 (12) ÅCell parameters from 20447 reflections
b = 15.3703 (13) Åθ = 2.5–28.3°
c = 8.7107 (3) ŵ = 0.72 mm1
β = 108.860 (4)°T = 123 K
V = 1659.2 (2) Å3Plates, yellow
Z = 40.25 × 0.10 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
2915 independent reflections
Radiation source: fine-focus sealed tube2344 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.062
rotation in φ and ω (1°) scansθmax = 25.0°, θmin = 2.7°
Absorption correction: multi-scan
MULABS in PLATON98 (Spek, 1990; cf. Blessing, 1995)
h = 1515
Tmin = 0.822, Tmax = 0.922k = 1818
17681 measured reflectionsl = 1010
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0561P)2 + 0.3439P]
where P = (Fo2 + 2Fc2)/3
2915 reflections(Δ/σ)max < 0.001
226 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.56 e Å3
Special details top

Experimental. dx = 39.803 (6) mm; 2 x 60 sec., 1 °., 543 frames, 5 sets; mos.= 1.963 (3) °.

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
Cr10.26075 (3)0.51730 (2)0.20486 (4)0.02347 (14)
C1A0.31017 (19)0.56995 (16)0.0520 (3)0.0275 (6)
O1A0.33872 (14)0.60215 (12)0.04711 (19)0.0363 (4)
C1B0.31374 (19)0.61610 (17)0.3441 (3)0.0272 (5)
O1B0.34797 (14)0.67693 (12)0.4169 (2)0.0384 (4)
C1C0.21360 (19)0.42178 (16)0.0615 (3)0.0274 (5)
O1C0.18805 (14)0.36585 (12)0.0295 (2)0.0396 (5)
C1D0.3982 (2)0.45997 (17)0.2901 (3)0.0293 (6)
O1D0.47978 (15)0.42661 (12)0.3286 (2)0.0422 (5)
C1E0.1265 (2)0.57310 (15)0.1034 (3)0.0264 (5)
O1E0.04637 (14)0.60532 (11)0.03171 (19)0.0334 (4)
N10.19776 (15)0.45218 (12)0.3757 (2)0.0230 (4)
C20.09665 (19)0.44541 (15)0.3571 (3)0.0245 (5)
H20.05250.48090.27220.029*
C110.27539 (18)0.40587 (15)0.5063 (2)0.0231 (5)
C120.3059 (2)0.32183 (15)0.4811 (3)0.0286 (6)
H120.27380.29390.37960.034*
C130.3831 (2)0.27921 (16)0.6051 (3)0.0318 (6)
H130.40390.22160.58860.038*
C140.4304 (2)0.31980 (17)0.7527 (3)0.0318 (6)
H140.48350.29030.83740.038*
C150.39993 (19)0.40386 (17)0.7767 (3)0.0306 (6)
H150.43190.43170.87830.037*
C160.32329 (19)0.44733 (16)0.6532 (3)0.0270 (5)
H160.30360.50530.66910.032*
C210.03489 (18)0.39427 (14)0.4396 (2)0.0228 (5)
C220.07604 (19)0.39020 (15)0.3589 (3)0.0259 (5)
H220.10590.42200.26110.031*
C230.1436 (2)0.34075 (16)0.4183 (3)0.0285 (6)
H230.21870.33810.36080.034*
C240.1005 (2)0.29531 (15)0.5618 (3)0.0278 (5)
H240.14600.26060.60250.033*
C250.0081 (2)0.30037 (16)0.6457 (3)0.0291 (6)
H250.03660.27030.74580.035*
C260.0765 (2)0.34849 (15)0.5866 (3)0.0278 (5)
H260.15150.35060.64520.033*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0253 (2)0.0215 (2)0.0231 (2)0.00141 (16)0.00705 (16)0.00132 (15)
C1A0.0277 (14)0.0255 (14)0.0262 (12)0.0006 (10)0.0043 (11)0.0026 (10)
O1A0.0393 (11)0.0416 (11)0.0295 (9)0.0047 (9)0.0130 (8)0.0055 (8)
C1B0.0257 (13)0.0295 (15)0.0277 (12)0.0019 (11)0.0107 (10)0.0045 (11)
O1B0.0375 (11)0.0308 (11)0.0459 (10)0.0065 (9)0.0119 (8)0.0113 (9)
C1C0.0229 (13)0.0318 (15)0.0280 (12)0.0033 (11)0.0087 (10)0.0048 (11)
O1C0.0385 (11)0.0363 (11)0.0395 (10)0.0015 (8)0.0066 (8)0.0123 (9)
C1D0.0320 (15)0.0277 (14)0.0283 (12)0.0074 (12)0.0099 (11)0.0032 (10)
O1D0.0279 (11)0.0381 (12)0.0580 (12)0.0029 (9)0.0102 (9)0.0127 (9)
C1E0.0330 (15)0.0229 (13)0.0247 (11)0.0047 (11)0.0114 (11)0.0008 (10)
O1E0.0324 (10)0.0302 (10)0.0357 (9)0.0038 (8)0.0085 (8)0.0061 (8)
N10.0265 (12)0.0203 (10)0.0214 (9)0.0005 (8)0.0066 (8)0.0003 (8)
C20.0289 (14)0.0208 (13)0.0224 (11)0.0005 (10)0.0065 (10)0.0003 (9)
C110.0248 (13)0.0207 (13)0.0251 (11)0.0029 (10)0.0097 (10)0.0029 (9)
C120.0370 (15)0.0239 (14)0.0257 (11)0.0031 (11)0.0111 (11)0.0002 (10)
C130.0365 (15)0.0229 (14)0.0396 (14)0.0045 (11)0.0172 (12)0.0058 (11)
C140.0280 (14)0.0360 (16)0.0309 (13)0.0014 (11)0.0087 (11)0.0128 (11)
C150.0281 (14)0.0343 (16)0.0267 (12)0.0058 (11)0.0053 (10)0.0006 (11)
C160.0284 (14)0.0239 (13)0.0289 (12)0.0031 (10)0.0094 (10)0.0008 (10)
C210.0297 (13)0.0166 (12)0.0226 (11)0.0000 (10)0.0090 (10)0.0026 (9)
C220.0317 (14)0.0224 (13)0.0237 (11)0.0024 (10)0.0089 (10)0.0002 (10)
C230.0268 (14)0.0284 (14)0.0300 (12)0.0000 (11)0.0087 (10)0.0029 (10)
C240.0338 (15)0.0202 (13)0.0342 (12)0.0027 (10)0.0174 (11)0.0013 (10)
C250.0340 (15)0.0254 (14)0.0281 (12)0.0006 (11)0.0103 (11)0.0057 (10)
C260.0298 (14)0.0264 (14)0.0261 (11)0.0020 (10)0.0075 (10)0.0020 (10)
Geometric parameters (Å, º) top
Cr1—C1A1.845 (2)C2—C211.471 (3)
Cr1—C1C1.897 (3)C11—C161.385 (3)
Cr1—C1E1.899 (3)C11—C121.390 (3)
Cr1—C1D1.925 (3)C12—C131.383 (3)
Cr1—C1B1.927 (3)C13—C141.383 (3)
Cr1—N12.1659 (18)C14—C151.388 (4)
C1A—O1A1.157 (3)C15—C161.383 (3)
C1B—O1B1.137 (3)C21—C221.396 (3)
C1C—O1C1.144 (3)C21—C261.407 (3)
C1D—O1D1.133 (3)C22—C231.387 (3)
C1E—O1E1.145 (3)C23—C241.384 (3)
N1—C21.285 (3)C24—C251.375 (3)
N1—C111.444 (3)C25—C261.383 (3)
C1A—Cr1—C1C88.86 (10)C2—N1—C11119.58 (19)
C1A—Cr1—C1E87.37 (10)C2—N1—Cr1123.82 (15)
C1C—Cr1—C1E89.30 (10)C11—N1—Cr1116.19 (14)
C1A—Cr1—C1D88.65 (10)N1—C2—C21133.5 (2)
C1C—Cr1—C1D87.96 (10)C16—C11—C12120.4 (2)
C1E—Cr1—C1D175.21 (10)C16—C11—N1119.6 (2)
C1A—Cr1—C1B88.26 (10)C12—C11—N1119.92 (19)
C1C—Cr1—C1B176.94 (10)C13—C12—C11119.5 (2)
C1E—Cr1—C1B91.60 (10)C14—C13—C12120.5 (2)
C1D—Cr1—C1B90.94 (10)C13—C14—C15119.7 (2)
C1A—Cr1—N1177.46 (9)C16—C15—C14120.3 (2)
C1C—Cr1—N188.82 (8)C15—C16—C11119.6 (2)
C1E—Cr1—N191.57 (8)C22—C21—C26118.0 (2)
C1D—Cr1—N192.30 (8)C22—C21—C2115.15 (19)
C1B—Cr1—N194.08 (8)C26—C21—C2126.8 (2)
O1A—C1A—Cr1178.1 (2)C23—C22—C21121.5 (2)
O1B—C1B—Cr1174.5 (2)C24—C23—C22119.4 (2)
O1C—C1C—Cr1176.6 (2)C25—C24—C23120.1 (2)
O1D—C1D—Cr1174.7 (2)C24—C25—C26121.0 (2)
O1E—C1E—Cr1175.08 (19)C25—C26—C21120.0 (2)
C1C—Cr1—C1A—O1A39 (7)C1A—Cr1—N1—C11123 (2)
C1E—Cr1—C1A—O1A50 (7)C1C—Cr1—N1—C1199.13 (16)
C1D—Cr1—C1A—O1A127 (7)C1E—Cr1—N1—C11171.60 (16)
C1B—Cr1—C1A—O1A142 (7)C1D—Cr1—N1—C1111.22 (16)
N1—Cr1—C1A—O1A15 (8)C1B—Cr1—N1—C1179.89 (16)
C1A—Cr1—C1B—O1B2 (2)C11—N1—C2—C213.5 (4)
C1C—Cr1—C1B—O1B18 (4)Cr1—N1—C2—C21168.79 (18)
C1E—Cr1—C1B—O1B89 (2)C2—N1—C11—C1693.8 (3)
C1D—Cr1—C1B—O1B86 (2)Cr1—N1—C11—C1693.3 (2)
N1—Cr1—C1B—O1B179 (100)C2—N1—C11—C1289.6 (3)
C1A—Cr1—C1C—O1C12 (4)Cr1—N1—C11—C1283.2 (2)
C1E—Cr1—C1C—O1C99 (4)C16—C11—C12—C131.1 (3)
C1D—Cr1—C1C—O1C77 (4)N1—C11—C12—C13177.7 (2)
C1B—Cr1—C1C—O1C8 (5)C11—C12—C13—C140.4 (4)
N1—Cr1—C1C—O1C169 (4)C12—C13—C14—C150.1 (4)
C1A—Cr1—C1D—O1D28 (2)C13—C14—C15—C160.5 (4)
C1C—Cr1—C1D—O1D61 (2)C14—C15—C16—C111.3 (4)
C1E—Cr1—C1D—O1D6 (3)C12—C11—C16—C151.6 (3)
C1B—Cr1—C1D—O1D116 (2)N1—C11—C16—C15178.1 (2)
N1—Cr1—C1D—O1D150 (2)N1—C2—C21—C22165.9 (2)
C1A—Cr1—C1E—O1E41 (2)N1—C2—C21—C2612.5 (4)
C1C—Cr1—C1E—O1E48 (2)C26—C21—C22—C231.8 (3)
C1D—Cr1—C1E—O1E7 (3)C2—C21—C22—C23176.7 (2)
C1B—Cr1—C1E—O1E130 (2)C21—C22—C23—C240.9 (3)
N1—Cr1—C1E—O1E136 (2)C22—C23—C24—C250.9 (3)
C1A—Cr1—N1—C249 (2)C23—C24—C25—C261.9 (4)
C1C—Cr1—N1—C273.40 (19)C24—C25—C26—C210.9 (3)
C1E—Cr1—N1—C215.86 (19)C22—C21—C26—C250.9 (3)
C1D—Cr1—N1—C2161.31 (19)C2—C21—C26—C25177.4 (2)
C1B—Cr1—N1—C2107.58 (19)
 

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