Di­chloro(η⁵-penta­methyl­cyclo­penta­dienyl)(pyridine-N)­rhodium

In the title compound, [RhCl₂(C₁₀H₁₅)(C₅H₅N)], the Rh atom displays a piano-stool configuration. The two halves of the mol­ecule are related by mirror symmetry.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.016
• wR factor = 0.046
• Data-to-parameter ratio = 17.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_732  Alert C Angle   Calc   133.44(3), Rep   133.44(1) ....       2.31 s.u-Ratio
                     C1   -RH   -CL      1.555   1.555   1.555


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97; molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Dichloro(η⁵-pentamethylcyclopentadienyl)(pyridine-N)rhodium

Crystal data

[RhCl2(C10H15)(C5H5N)]	F(000) = 392
Mr = 388.13	Dx = 1.678 Mg m^−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
a = 7.1501 (14) Å	Cell parameters from 4203 reflections
b = 13.185 (3) Å	θ = 2.5–26.4°
c = 8.4979 (17) Å	µ = 1.45 mm^−1
β = 106.45 (3)°	T = 150 K
V = 768.4 (3) Å^3	Prism, red
Z = 2	0.38 × 0.06 × 0.05 mm

Data collection

Siemens SMART CCD area-detector diffractometer	1631 independent reflections
Radiation source: fine-focus sealed tube	1549 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.013
ω scans	θmax = 26.4°, θmin = 2.5°
Absorption correction: multi-scan (Blessing, 1995)	h = −8→8
Tmin = 0.610, Tmax = 0.931	k = −13→16
4626 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.017	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.046	H-atom parameters constrained
S = 1.11	w = 1/[σ^2(Fo^2) + (0.024P)^2 + 0.3726P] where P = (Fo^2 + 2Fc^2)/3
1631 reflections	(Δ/σ)max = 0.024
96 parameters	Δρmax = 0.42 e Å^−3
0 restraints	Δρmin = −0.40 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Rh	0.36507 (3)	0.2500	0.33206 (2)	0.01473 (7)
Cl	0.58488 (6)	0.11601 (3)	0.29894 (5)	0.02067 (10)
N	0.5066 (3)	0.2500	0.5886 (3)	0.0185 (4)
C1	0.0818 (3)	0.2500	0.3766 (3)	0.0184 (5)
C11	0.0405 (4)	0.2500	0.5397 (3)	0.0258 (6)
H11A	0.0946	0.1962	0.6058	0.039*
H11B	−0.0907	0.2500	0.5197	0.039*
C2	0.1040 (2)	0.16155 (13)	0.2853 (2)	0.0182 (3)
C12	0.0911 (3)	0.05380 (14)	0.3338 (2)	0.0250 (4)
H12A	0.1434	0.0474	0.4531	0.037*
H12B	0.1669	0.0111	0.2800	0.037*
H12C	−0.0456	0.0320	0.3002	0.037*
C3	0.1288 (2)	0.19607 (14)	0.1298 (2)	0.0181 (3)
C13	0.1457 (3)	0.12966 (15)	−0.0084 (2)	0.0250 (4)
H13A	0.0152	0.1153	−0.0810	0.037*
H13B	0.2095	0.0659	0.0359	0.037*
H13C	0.2232	0.1643	−0.0704	0.037*
C6	0.5352 (3)	0.16230 (14)	0.6737 (2)	0.0227 (4)
H6	0.5170	0.1001	0.6150	0.034*
C7	0.5903 (3)	0.15967 (16)	0.8440 (2)	0.0273 (4)
H7	0.6081	0.0966	0.9003	0.041*
C8	0.6191 (4)	0.2500	0.9315 (3)	0.0290 (6)
H8	0.6574	0.2500	1.0480	0.044*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rh	0.01310 (11)	0.01470 (11)	0.01581 (11)	0.000	0.00315 (7)	0.000
Cl	0.0178 (2)	0.0200 (2)	0.0242 (2)	0.00495 (16)	0.00574 (16)	−0.00053 (16)
N	0.0149 (10)	0.0210 (11)	0.0190 (10)	0.000	0.0039 (8)	0.000
C1	0.0113 (11)	0.0235 (13)	0.0194 (12)	0.000	0.0026 (9)	0.000
C11	0.0223 (13)	0.0358 (16)	0.0200 (13)	0.000	0.0071 (10)	0.000
C2	0.0130 (8)	0.0206 (9)	0.0202 (8)	−0.0011 (6)	0.0036 (6)	0.0011 (7)
C12	0.0232 (9)	0.0202 (9)	0.0315 (10)	−0.0031 (7)	0.0079 (8)	0.0022 (8)
C3	0.0127 (8)	0.0215 (9)	0.0184 (8)	−0.0009 (7)	0.0019 (6)	−0.0015 (7)
C13	0.0244 (9)	0.0259 (10)	0.0232 (9)	−0.0020 (8)	0.0044 (7)	−0.0075 (7)
C6	0.0209 (9)	0.0221 (9)	0.0250 (9)	0.0040 (7)	0.0064 (7)	0.0019 (7)
C7	0.0231 (9)	0.0329 (11)	0.0257 (9)	0.0071 (8)	0.0068 (8)	0.0086 (8)
C8	0.0208 (13)	0.0464 (18)	0.0195 (13)	0.000	0.0052 (10)	0.000

Geometric parameters (Å, º)

Rh—N	2.127 (2)	C1—C2	1.434 (2)
Rh—C2	2.1408 (17)	C1—C2^i	1.434 (2)
Rh—C2^i	2.1408 (17)	C1—C11	1.497 (3)
Rh—C3	2.1609 (18)	C2—C3	1.455 (2)
Rh—C3^i	2.1609 (18)	C2—C12	1.490 (3)
Rh—C1	2.163 (2)	C3—C3^i	1.422 (4)
Rh—Cl^i	2.4333 (5)	C3—C13	1.497 (2)
Rh—Cl	2.4333 (5)	C6—C7	1.389 (3)
N—C6^i	1.348 (2)	C7—C8	1.388 (2)
N—C6	1.348 (2)	C8—C7^i	1.388 (2)
N—Rh—C2	109.09 (7)	C1—Rh—Cl	133.444 (13)
N—Rh—C2^i	109.09 (7)	Cl^i—Rh—Cl	93.11 (3)
C2—Rh—C2^i	66.01 (10)	C6^i—N—C6	118.1 (2)
N—Rh—C3	148.52 (7)	C6^i—N—Rh	120.37 (11)
C2—Rh—C3	39.53 (6)	C6—N—Rh	120.37 (11)
C2^i—Rh—C3	65.62 (7)	C2—C1—C2^i	108.8 (2)
N—Rh—C3^i	148.52 (7)	C2—C1—C11	125.60 (10)
C2—Rh—C3^i	65.62 (7)	C2^i—C1—C11	125.60 (10)
C2^i—Rh—C3^i	39.53 (6)	C2—C1—Rh	69.69 (12)
C3—Rh—C3^i	38.42 (10)	C2^i—C1—Rh	69.69 (11)
N—Rh—C1	91.04 (9)	C11—C1—Rh	126.99 (17)
C2—Rh—C1	38.92 (6)	C1—C2—C3	107.31 (16)
C2^i—Rh—C1	38.92 (6)	C1—C2—C12	126.92 (16)
C3—Rh—C1	65.11 (8)	C3—C2—C12	125.66 (16)
C3^i—Rh—C1	65.11 (8)	C1—C2—Rh	71.39 (12)
N—Rh—Cl^i	89.03 (4)	C3—C2—Rh	70.98 (10)
C2—Rh—Cl^i	158.73 (5)	C12—C2—Rh	125.96 (13)
C2^i—Rh—Cl^i	98.10 (5)	C3^i—C3—C2	108.23 (10)
C3—Rh—Cl^i	122.14 (5)	C3^i—C3—C13	125.81 (11)
C3^i—Rh—Cl^i	93.11 (5)	C2—C3—C13	125.94 (17)
C1—Rh—Cl^i	133.444 (13)	C3^i—C3—Rh	70.79 (5)
N—Rh—Cl	89.03 (4)	C2—C3—Rh	69.49 (10)
C2—Rh—Cl	98.10 (5)	C13—C3—Rh	126.71 (12)
C2^i—Rh—Cl	158.73 (5)	N—C6—C7	122.39 (18)
C3—Rh—Cl	93.11 (5)	C8—C7—C6	119.46 (19)
C3^i—Rh—Cl	122.14 (5)	C7^i—C8—C7	118.2 (2)

Symmetry code: (i) x, −y+1/2, z.