
==== Front
IUCrdata
IUCrdata
IUCrData
IUCrData
2414-3146
International Union of Crystallography

tk4108
10.1107/S2414314624007454
IUCRBK
S2414314624007454
Data Reports
[(1,2,5,6-η)-Cyclo­octa-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-yl­idene)(tri­phenyl­phosphane)rhodium(I) tetra­fluorido­borate
[Rh(C8H12)(C8H15N3)(C18H15P)]BF4
https://orcid.org/0009-0000-7159-1336
Lerch Timothy G. a
https://orcid.org/0000-0002-4790-6980
Gau Michael b
https://orcid.org/0000-0003-4817-3915
Albert Daniel R. a
Rajaseelan Edward a*
a https://ror.org/02x2aj034 Department of Chemistry Millersville University,Millersville PA 17551 USA
b Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA
Tiekink E. R. T. Editor
Sunway University, Malaysia
Correspondence e-mail: edward.rajaseelan@millersville.edu
8 2024
02 8 2024
02 8 2024
9 Pt 8 x240800 x24074526 7 2024
29 7 2024
© Lerch et al. 2024
2024
https://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
A full version of this article is available from Crystallography Journals Online.
There are two independent ion pairs in the asymmetric unit with each complex cation exhibiting a distorted square-planar conformation around the rhodium(I) atom.

A new, cationic N-heterocyclic carbene RhI complex with a tetra­fluorido­borate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit. Each complex cation exhibits a distorted square-planar conformation around the RhI atom. Bond lengths and bond angles are as expected for an Rh–NHC complex. There are several close, non-standard C—H⋯F hydrogen-bonding inter­actions between the ions. One of the tetra­fluorido­borate anions shows statistical disorder of the F atoms.

crystal structure
rhodium
N-heterocyclic carbenes
cationic complexes
==== Body
pmcStructure description

N-heterocyclic carbene (NHC) complexes of transition metals have been studied extensively in homogeneous catalysis, especially in transfer hydrogenation of unsaturated bonds (Cazin, 2013 ▸; Diez-González et al., 2009 ▸; Rovis & Nolan, 2013 ▸; Ruff et al., 2016 ▸; Zuo et al., 2014 ▸). Their catalytic activity in the transfer hydrogenation of ketones and imines has also been studied and reported (Albrecht et al., 2002 ▸; Gnanamgari et al., 2007 ▸). The NHC ligands can be tuned both sterically and electronically by having different substituents on the nitro­gen atoms (Diez-González & Nolan, 2007 ▸; Gusev, 2009 ▸). Many imidazole- and triazole-based NHC rhodium and iridium complexes have been synthesized and structurally characterized (Chianese et al., 2004 ▸; Herrmann et al., 2006 ▸; Wang & Lin 1998 ▸). We continue to synthesize new imidazole- and triazole-based NHC complexes of rhodium and iridium, to study the effect of different substituents on the NHCs and the other ligands coordinating to the metal in transfer hydrogenation reactions (Nichol et al., 2009 ▸, 2010 ▸, 2011 ▸, 2012 ▸; Idrees et al., 2017a ▸,b ▸; Rood et al., 2021 ▸; Rushlow et al., 2021 ▸; Newman et al., 2021 ▸; Castaldi et al., 2021 ▸; Maynard et al., 2023 ▸; Lerch et al., 2024a ▸,b ▸).

The title complex, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4 (2), comprises a cationic RhI complex and a tetra­fluorido­borate counter-anion, with mol­ecular structures illustrated in Fig. 1 ▸; there are two independent ion pairs in the asymmetric unit. The coordination sphere around the RhI cation, formed by the bidentate COD, NHC, and tri­phenyl­phosphane ligands, results in a distorted square-planar conformation, characterized by CNHC—Rh—P bond angles of 89.6 (2)° for cation A and 89.8 (2)° for cation B. The N—C—N bond angles of the NHC ligand are 102.4 (7) and 103.8 (6)° for cations A and B, respectively. Other selected bond lengths in cations A and B are Rh—CNHC = 2.030 (8) and 2.043 (8) Å, Rh—P = 2.3211 (18) and 2.3260 (15) Å, respectively.

Fig. 2 ▸ shows a mol­ecular packing diagram of the salt viewed along the a axis, with several close C—H⋯F contacts (likely, non-standard hydrogen-bonding inter­actions) stabilizing the orientation of the [BF4]− anions with respect to the RhI complex cations. The non-standard hydrogen-bonding inter­actions are shown as dotted orange lines in Fig. 2 ▸ and are summarized in Table 1 ▸.

An overlay of the neutral precursor complex, chlorido­[(1,2,5,6-η)-cyclo­octa-1,5-diene](1-ethyl-4-isobutyl-1,2,4-tri­azol-5-yl­idene)rhodium(I) (1) (Lerch et al., 2024c ▸), and cation A of the title salt (2) (Fig. 3 ▸), shows that in (2) the Rh—CNHC bond, and hence the entire NHC ligand, is rotated by almost 180° with respect to the remainder of the complex as visualized by the ethyl and isobutyl substituents not overlapping when the CNHC, Rh, and Cl/P atoms are matched with the neutral complex (1). A similar rotation is observed in complex B. The two cations in the asymmetric-unit exhibit different configurations of the ethyl and isobutyl substituents with cation A showing a syn-configuration and cation B showing an anti-configuration with respect to each other when the CNHC, Rh, and P atoms are matched between A and B, as seen in Fig. 4 ▸.

Synthesis and crystallization

The synthesis and structure of chlorido­[(1,2,5,6-η)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-yl­idene)rhodium(I) (1) have been published (Lerch et al. 2024c ▸). All other compounds used in the syntheses, as shown in Fig. 5 ▸, were obtained from Sigma-Aldrich and Strem and used as received; all syntheses were performed under a nitro­gen atmosphere. NMR spectra were recorded at room temperature in CDCl3 on a 400 MHz (operating at 100 MHz for 1H and 13C, and 162 MHz for 31P) Varian spectrometer and referenced to the residual solvent peak (δ in p.p.m.). The title salt (2) was crystallized by slow diffusion of pentane into a CH2Cl­2 solution.

[(1,2,5,6-η)-Cyclo­octa-1,5-diene](1-ethyl-4-isobutyl-1,2,4-tri­azol-5-yl­idene)(tri­phenyl­phosphane)rhodium(I) tetra­fluorido­borate (2): Tri­phenyl­phosphane (0.097 g, 0.372 mmol) and AgBF4 (0.072 g, 0.372 mmol) were added to (1) (0.149 g, 0.372 mmol) in CH2Cl2 (15 ml). The solution was stirred in the dark for 1.5 h. The resulting mixture was filtered through Celite and the solvent was removed under reduced pressure. The bright-yellow solid product (2) was dried under vacuum. Yield: 0.266 g (100%). 1H NMR: δ 8.08 (s, 1H, N—C3H—N), 7.48–7.25 (m, 15H, Haromatic), 4.72 (q, 2H, N—CH2 of eth­yl), 4.47 (d, 2H, N—CH2 of isobut­yl), 4.24 (m, 2H, CH of COD), 4.08 (m, 2H, CH of COD), 2.60 (m, 4H, CH2 of COD), 2.48 (m, 2H, CH2 of COD), 2.23 (m, 2H, CH2 of COD), 2.06 (m, 1H, CH of isobut­yl), 1.23 (t, 3H, CH3 of eth­yl), 0.92 (d, 6H, CH3 of isobut­yl). 13C NMR: δ 181.43 (d, Rh—C, JC—Rh = 49.3 Hz), 143.88 (N—C3H—N), 133.47–128.49 (Caromatic), 95.54, 95.46, 95.18, 95.06 (CH of COD), 55.70 (N—CH2 of isobut­yl), 48.11 (N—CH2 of eth­yl), 30.85, 30.50, 30.48, 30.19 (CH2 of COD), 29.22 (CH of isobut­yl), 19.98 (CH3 of isobut­yl), 13.93 (CH3 of eth­yl).31P NMR: δ 25.10 (d, JRh—P = 152.77 Hz).

Refinement

Refinement details are summarized in Table 2 ▸. One of the tetra­fluorido­borate anions shows positional disorder of the F atoms over adjacent sites in a 1:1 ratio. The absolute structure was determined based on differences in Friedel pairs included in the data set (Parsons et al., 2013 ▸). The maximum and minimum electron density peaks of 2.51 and 1.08 e Å−3, respectively, were each located 0.87 Å from the Rh1 atom. Two reflections, i.e. 01 and 10, were omitted from the final cycles of refinement owing to poor agreement.

Supplementary Material

Crystal structure: contains datablock(s) I. DOI: 10.1107/S2414314624007454/tk4108sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2414314624007454/tk4108Isup2.hkl

CCDC reference: 2374311

Additional supporting information: crystallographic information; 3D view; checkCIF report

TGL was supported in this work by the Millersville University Neimeyer–Hodgson student research grant and student grants for research and creativity activities.

full crystallographic data

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Crystal data

[Rh(C8H12)(C8H15N3)(C18H15P)]BF4	Z = 2	
Mr = 713.39	F(000) = 736	
Triclinic, P1	Dx = 1.472 Mg m−3	
a = 10.0296 (3) Å	Mo Kα radiation, λ = 0.71073 Å	
b = 10.3718 (3) Å	Cell parameters from 24773 reflections	
c = 18.1424 (4) Å	θ = 2.2–28.3°	
α = 99.270 (2)°	µ = 0.63 mm−1	
β = 93.906 (2)°	T = 100 K	
γ = 118.766 (3)°	Block, yellow	
V = 1609.47 (9) Å3	0.23 × 0.13 × 0.12 mm	

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Data collection

Rigaku XtaLAB Synergy-S diffractometer	13740 reflections with I > 2σ(I)	
Detector resolution: 10.0 pixels mm-1	Rint = 0.047	
ω scans	θmax = 28.3°, θmin = 2.3°	
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2024)	h = −13→13	
Tmin = 0.823, Tmax = 1.000	k = −13→13	
46659 measured reflections	l = −24→24	
15088 independent reflections		

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Refinement

Refinement on F2	Hydrogen site location: inferred from neighbouring sites	
Least-squares matrix: full	H-atom parameters constrained	
R[F2 > 2σ(F2)] = 0.049	w = 1/[σ2(Fo2) + (0.0858P)2 + 0.5161P] where P = (Fo2 + 2Fc2)/3	
wR(F2) = 0.124	(Δ/σ)max = 0.001	
S = 1.03	Δρmax = 2.51 e Å−3	
15088 reflections	Δρmin = −1.08 e Å−3	
835 parameters	Absolute structure: Flack x determined using 5836 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)	
135 restraints	Absolute structure parameter: −0.029 (12)	

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.	

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

	x	y	z	Uiso*/Ueq	Occ. (<1)	
Rh1	0.37193 (4)	0.44291 (4)	1.05195 (2)	0.01839 (12)		
P1	0.2676 (2)	0.3571 (2)	0.92393 (10)	0.0209 (4)		
N1	0.1208 (7)	0.5098 (7)	1.0896 (3)	0.0287 (12)		
N2	0.0659 (7)	0.6073 (7)	1.0954 (3)	0.0297 (12)		
N3	0.2903 (8)	0.6987 (7)	1.0545 (3)	0.0276 (12)		
C1	0.2574 (9)	0.5596 (9)	1.0644 (4)	0.0250 (16)		
C2	0.1698 (7)	0.7192 (8)	1.0741 (4)	0.0281 (14)		
H2	0.165092	0.807911	1.071937	0.034*		
C3	0.0256 (8)	0.3582 (8)	1.1035 (5)	0.0345 (16)		
H3A	0.083615	0.303285	1.098427	0.041*		
H3B	−0.069026	0.301672	1.064678	0.041*		
C4	−0.0190 (9)	0.3642 (9)	1.1814 (5)	0.0381 (17)		
H4A	−0.088158	0.261541	1.187122	0.057*		
H4B	−0.071816	0.422936	1.187507	0.057*		
H4C	0.073962	0.412030	1.219987	0.057*		
C5	0.4182 (8)	0.7952 (9)	1.0209 (4)	0.0312 (15)		
H5A	0.381174	0.781082	0.966642	0.037*		
H5B	0.496867	0.763687	1.023905	0.037*		
C6	0.4922 (8)	0.9587 (8)	1.0579 (4)	0.0327 (15)		
H6	0.410132	0.987045	1.060647	0.039*		
C7	0.6059 (9)	1.0527 (9)	1.0102 (5)	0.0396 (18)		
H7A	0.678330	1.016096	1.000976	0.059*		
H7B	0.663184	1.158704	1.037307	0.059*		
H7C	0.549224	1.043543	0.961654	0.059*		
C8	0.5722 (9)	0.9875 (10)	1.1382 (5)	0.0399 (17)		
H8A	0.497170	0.924182	1.167018	0.060*		
H8B	0.615963	1.093976	1.162930	0.060*		
H8C	0.655018	0.962959	1.136197	0.060*		
C9	0.3857 (8)	0.4998 (8)	0.8729 (4)	0.0251 (13)		
C10	0.5391 (8)	0.6020 (8)	0.9045 (4)	0.0259 (13)		
H10	0.580519	0.595211	0.951506	0.031*		
C11	0.6322 (8)	0.7130 (8)	0.8689 (4)	0.0316 (15)		
H11	0.737716	0.779861	0.890352	0.038*		
C12	0.5703 (10)	0.7264 (9)	0.8008 (4)	0.0371 (17)		
H12	0.632014	0.805371	0.777058	0.045*		
C13	0.4172 (9)	0.6229 (10)	0.7684 (4)	0.0351 (16)		
H13	0.375949	0.629427	0.721327	0.042*		
C14	0.3259 (8)	0.5123 (9)	0.8033 (4)	0.0313 (15)		
H14	0.221501	0.443304	0.780758	0.038*		
C15	0.2629 (7)	0.1842 (8)	0.8756 (4)	0.0262 (13)		
C16	0.3457 (9)	0.1843 (10)	0.8164 (4)	0.0366 (17)		
H16	0.398519	0.272464	0.797102	0.044*		
C17	0.3504 (9)	0.0567 (11)	0.7866 (5)	0.047 (2)		
H17	0.407399	0.057897	0.746747	0.057*		
C18	0.2734 (10)	−0.0747 (10)	0.8133 (5)	0.047 (2)		
H18	0.278777	−0.161938	0.792593	0.056*		
C19	0.1903 (10)	−0.0755 (10)	0.8698 (5)	0.0401 (19)		
H19	0.136714	−0.164718	0.888261	0.048*		
C20	0.1825 (8)	0.0532 (8)	0.9013 (4)	0.0278 (14)		
H20	0.122405	0.050244	0.939923	0.033*		
C21	0.0720 (8)	0.3266 (8)	0.8986 (4)	0.0243 (14)		
C22	−0.0583 (8)	0.1847 (8)	0.8783 (4)	0.0271 (14)		
H22	−0.048015	0.097459	0.873023	0.033*		
C23	−0.2036 (8)	0.1692 (9)	0.8656 (4)	0.0327 (16)		
H23	−0.292064	0.071238	0.852093	0.039*		
C24	−0.2216 (8)	0.2935 (10)	0.8723 (4)	0.0342 (16)		
H24	−0.321888	0.281275	0.863550	0.041*		
C25	−0.0923 (8)	0.4376 (10)	0.8920 (4)	0.0332 (16)		
H25	−0.103899	0.524097	0.897197	0.040*		
C26	0.0545 (8)	0.4537 (8)	0.9039 (4)	0.0273 (14)		
H26	0.143124	0.551656	0.915819	0.033*		
C27	0.5324 (10)	0.3584 (9)	1.0335 (5)	0.0249 (9)		
H27	0.526628	0.315767	0.979107	0.030*		
C28	0.4182 (8)	0.2608 (8)	1.0673 (4)	0.0248 (8)		
H28	0.344994	0.161411	1.032437	0.030*		
C29	0.4340 (8)	0.2524 (8)	1.1503 (4)	0.0290 (9)		
H29A	0.371626	0.145953	1.154031	0.035*		
H29B	0.543194	0.286840	1.169527	0.035*		
C30	0.3829 (8)	0.3469 (8)	1.2002 (4)	0.0292 (9)		
H30A	0.433736	0.370508	1.253181	0.035*		
H30B	0.270166	0.286561	1.198645	0.035*		
C31	0.4201 (9)	0.4951 (9)	1.1771 (4)	0.0283 (9)		
H31	0.368593	0.547936	1.202330	0.034*		
C32	0.5541 (8)	0.5877 (8)	1.1532 (4)	0.0286 (9)		
H32	0.581468	0.695999	1.163289	0.034*		
C33	0.6937 (8)	0.5643 (8)	1.1506 (4)	0.0280 (9)		
H33A	0.695674	0.507604	1.189269	0.034*		
H33B	0.789246	0.663942	1.163880	0.034*		
C34	0.6924 (8)	0.4783 (8)	1.0726 (4)	0.0267 (8)		
H34A	0.739640	0.550969	1.040035	0.032*		
H34B	0.756311	0.430809	1.079328	0.032*		
Rh1'	−0.30754 (4)	0.16819 (4)	0.54548 (2)	0.01794 (12)		
P1'	−0.33122 (17)	0.18483 (19)	0.41940 (9)	0.0182 (3)		
N1'	−0.5965 (7)	0.1941 (7)	0.5643 (3)	0.0277 (12)		
N2'	−0.6483 (7)	0.2947 (8)	0.5817 (4)	0.0350 (14)		
N3'	−0.3968 (6)	0.4103 (7)	0.5856 (3)	0.0263 (11)		
C1'	−0.4451 (8)	0.2603 (9)	0.5656 (4)	0.0231 (15)		
C2'	−0.5245 (8)	0.4232 (9)	0.5937 (4)	0.0323 (15)		
H2'	−0.521925	0.516955	0.606750	0.039*		
C3'	−0.7094 (8)	0.0336 (9)	0.5485 (4)	0.0318 (15)		
H3'A	−0.755330	0.008215	0.594342	0.038*		
H3'B	−0.656619	−0.024956	0.536251	0.038*		
C4'	−0.8378 (9)	−0.0117 (10)	0.4826 (5)	0.0388 (17)		
H4'A	−0.911323	−0.120026	0.474029	0.058*		
H4'B	−0.793067	0.010723	0.436718	0.058*		
H4'C	−0.891248	0.044967	0.494734	0.058*		
C5'	−0.2378 (8)	0.5324 (8)	0.5908 (4)	0.0270 (13)		
H5'A	−0.230872	0.577080	0.545979	0.032*		
H5'B	−0.168451	0.489484	0.589641	0.032*		
C6'	−0.1816 (8)	0.6576 (8)	0.6627 (4)	0.0298 (14)		
H6'	−0.257116	0.694491	0.665291	0.036*		
C7'	−0.0273 (9)	0.7875 (9)	0.6568 (5)	0.0385 (17)		
H7'A	0.050135	0.755519	0.657473	0.058*		
H7'B	0.003866	0.872260	0.699807	0.058*		
H7'C	−0.035695	0.818915	0.609407	0.058*		
C8'	−0.1733 (10)	0.5997 (9)	0.7340 (4)	0.0368 (17)		
H8'A	−0.275564	0.517405	0.736632	0.055*		
H8'B	−0.138914	0.681962	0.778749	0.055*		
H8'C	−0.099948	0.562693	0.732563	0.055*		
C9'	−0.3310 (7)	0.3517 (7)	0.3987 (3)	0.0223 (12)		
C10'	−0.2087 (8)	0.4634 (7)	0.3730 (4)	0.0259 (13)		
H10'	−0.124489	0.450046	0.361608	0.031*		
C11'	−0.2089 (8)	0.5946 (8)	0.3640 (4)	0.0305 (15)		
H11'	−0.125718	0.669254	0.345831	0.037*		
C12'	−0.3316 (9)	0.6160 (8)	0.3818 (4)	0.0324 (15)		
H12'	−0.330661	0.706217	0.376793	0.039*		
C13'	−0.4533 (8)	0.5063 (8)	0.4064 (4)	0.0283 (14)		
H13'	−0.536914	0.520409	0.418097	0.034*		
C14'	−0.4544 (8)	0.3744 (8)	0.4143 (4)	0.0243 (13)		
H14'	−0.540121	0.298502	0.430423	0.029*		
C15'	−0.1893 (8)	0.1649 (7)	0.3684 (3)	0.0224 (12)		
C16'	−0.0320 (8)	0.2722 (8)	0.3934 (4)	0.0276 (14)		
H16'	−0.002065	0.358709	0.432365	0.033*		
C17'	0.0795 (8)	0.2505 (9)	0.3605 (5)	0.0348 (16)		
H17'	0.185545	0.322988	0.377386	0.042*		
C18'	0.0380 (9)	0.1254 (10)	0.3039 (5)	0.0378 (17)		
H18'	0.115320	0.111868	0.282248	0.045*		
C19'	−0.1165 (9)	0.0195 (9)	0.2786 (4)	0.0324 (15)		
H19'	−0.145555	−0.066225	0.239251	0.039*		
C20'	−0.2290 (8)	0.0395 (8)	0.3113 (4)	0.0263 (13)		
H20'	−0.334744	−0.034021	0.294311	0.032*		
C21'	−0.5153 (6)	0.0283 (7)	0.3674 (3)	0.0194 (11)		
C22'	−0.5830 (7)	−0.1071 (8)	0.3910 (4)	0.0270 (13)		
H22'	−0.533669	−0.116060	0.434959	0.032*		
C23'	−0.7211 (8)	−0.2292 (8)	0.3516 (4)	0.0336 (16)		
H23'	−0.764379	−0.321992	0.367477	0.040*		
C24'	−0.7962 (8)	−0.2154 (9)	0.2886 (4)	0.0320 (15)		
H24'	−0.891240	−0.298811	0.261693	0.038*		
C25'	−0.7340 (8)	−0.0826 (8)	0.2652 (4)	0.0292 (14)		
H25'	−0.786931	−0.074098	0.222446	0.035*		
C26'	−0.5930 (8)	0.0413 (8)	0.3036 (4)	0.0249 (13)		
H26'	−0.550025	0.133120	0.286803	0.030*		
C27'	−0.0969 (7)	0.1462 (7)	0.5524 (4)	0.0212 (12)		
H27'	−0.026273	0.196341	0.517012	0.025*		
C28'	−0.2235 (9)	0.0073 (8)	0.5178 (4)	0.0238 (15)		
H28'	−0.226223	−0.024195	0.462387	0.029*		
C29'	−0.3087 (9)	−0.1220 (8)	0.5551 (4)	0.0287 (15)		
H29C	−0.251029	−0.176795	0.557268	0.034*		
H29D	−0.411092	−0.192822	0.523498	0.034*		
C30'	−0.3314 (8)	−0.0732 (8)	0.6355 (4)	0.0285 (14)		
H30C	−0.421029	−0.159097	0.648284	0.034*		
H30D	−0.239049	−0.046110	0.671854	0.034*		
C31'	−0.3579 (7)	0.0599 (8)	0.6437 (3)	0.0255 (13)		
H31'	−0.460695	0.036623	0.657588	0.031*		
C32'	−0.2456 (9)	0.2096 (9)	0.6699 (4)	0.0263 (16)		
H32'	−0.283070	0.272386	0.699277	0.032*		
C33'	−0.0763 (8)	0.2717 (8)	0.6884 (4)	0.0236 (13)		
H33C	−0.050708	0.264014	0.740640	0.028*		
H33D	−0.022521	0.379961	0.687040	0.028*		
C34'	−0.0169 (7)	0.1899 (8)	0.6338 (4)	0.0251 (13)		
H34C	0.095348	0.256144	0.636344	0.030*		
H34D	−0.032710	0.097768	0.650280	0.030*		
F1	0.7916 (6)	0.8417 (6)	1.0710 (4)	0.0515 (13)		
F2	0.9662 (7)	1.0421 (6)	1.0313 (4)	0.0536 (14)		
F3	1.0502 (8)	0.9503 (8)	1.1177 (3)	0.071 (2)		
F4	0.9502 (5)	0.8151 (5)	0.9960 (3)	0.0373 (10)		
B1	0.9416 (10)	0.9128 (10)	1.0536 (5)	0.0312 (17)		
F5	0.1255 (16)	0.5093 (16)	0.5876 (9)	0.060 (3)	0.5	
F5*	0.2022 (19)	0.5151 (17)	0.5939 (9)	0.065 (3)	0.5	
F6	0.298 (3)	0.755 (3)	0.6206 (9)	0.040 (3)	0.5	
F6*	0.303 (3)	0.762 (3)	0.5970 (11)	0.055 (5)	0.5	
F7	0.1238 (17)	0.6497 (17)	0.5094 (8)	0.052 (3)	0.5	
F7*	0.0761 (16)	0.5857 (18)	0.5254 (9)	0.058 (3)	0.5	
F8	0.320 (2)	0.598 (2)	0.5211 (10)	0.057 (3)	0.5	
F8*	0.298 (2)	0.606 (2)	0.4955 (8)	0.056 (4)	0.5	
B2	0.2230 (11)	0.6249 (11)	0.5550 (6)	0.0387 (17)		

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Atomic displacement parameters (Å2)

	U11	U22	U33	U12	U13	U23	
Rh1	0.0198 (2)	0.0243 (3)	0.0178 (2)	0.0156 (2)	0.00022 (18)	0.00819 (19)	
P1	0.0199 (8)	0.0294 (9)	0.0187 (8)	0.0159 (7)	0.0008 (6)	0.0082 (7)	
N1	0.024 (3)	0.041 (3)	0.025 (3)	0.022 (3)	−0.003 (2)	0.003 (2)	
N2	0.029 (3)	0.036 (3)	0.032 (3)	0.024 (3)	0.000 (2)	0.006 (2)	
N3	0.036 (3)	0.029 (3)	0.027 (3)	0.024 (3)	0.002 (2)	0.008 (2)	
C1	0.027 (4)	0.031 (4)	0.021 (3)	0.017 (3)	0.001 (3)	0.009 (3)	
C2	0.024 (3)	0.032 (3)	0.036 (4)	0.021 (3)	0.000 (3)	0.004 (3)	
C3	0.016 (3)	0.036 (4)	0.045 (4)	0.009 (3)	0.003 (3)	0.005 (3)	
C4	0.033 (4)	0.040 (4)	0.042 (4)	0.017 (3)	0.007 (3)	0.012 (3)	
C5	0.023 (3)	0.037 (4)	0.040 (4)	0.018 (3)	0.002 (3)	0.014 (3)	
C6	0.026 (3)	0.036 (4)	0.041 (4)	0.019 (3)	0.004 (3)	0.010 (3)	
C7	0.029 (4)	0.036 (4)	0.061 (5)	0.017 (3)	0.009 (3)	0.025 (4)	
C8	0.036 (4)	0.042 (4)	0.043 (4)	0.022 (4)	0.002 (3)	0.009 (3)	
C9	0.026 (3)	0.037 (3)	0.021 (3)	0.020 (3)	0.006 (2)	0.015 (3)	
C10	0.029 (3)	0.035 (3)	0.020 (3)	0.020 (3)	0.004 (2)	0.010 (3)	
C11	0.028 (3)	0.038 (4)	0.034 (4)	0.018 (3)	0.007 (3)	0.016 (3)	
C12	0.052 (5)	0.045 (4)	0.029 (4)	0.030 (4)	0.017 (3)	0.021 (3)	
C13	0.043 (4)	0.055 (5)	0.022 (3)	0.033 (4)	0.006 (3)	0.017 (3)	
C14	0.028 (3)	0.047 (4)	0.023 (3)	0.020 (3)	0.001 (3)	0.013 (3)	
C15	0.021 (3)	0.036 (3)	0.025 (3)	0.020 (3)	−0.004 (2)	0.000 (3)	
C16	0.027 (3)	0.052 (5)	0.028 (4)	0.021 (3)	0.001 (3)	−0.001 (3)	
C17	0.032 (4)	0.068 (6)	0.039 (4)	0.030 (4)	0.001 (3)	−0.012 (4)	
C18	0.037 (4)	0.050 (5)	0.049 (5)	0.028 (4)	−0.012 (4)	−0.016 (4)	
C19	0.038 (4)	0.042 (4)	0.041 (4)	0.027 (4)	−0.014 (3)	−0.005 (4)	
C20	0.028 (3)	0.031 (3)	0.027 (3)	0.020 (3)	−0.005 (3)	−0.002 (3)	
C21	0.023 (3)	0.039 (4)	0.020 (3)	0.022 (3)	0.002 (2)	0.011 (3)	
C22	0.025 (3)	0.040 (4)	0.023 (3)	0.020 (3)	0.001 (2)	0.014 (3)	
C23	0.019 (3)	0.047 (4)	0.028 (3)	0.012 (3)	0.000 (3)	0.016 (3)	
C24	0.028 (3)	0.059 (5)	0.033 (4)	0.032 (3)	0.005 (3)	0.016 (3)	
C25	0.030 (3)	0.057 (5)	0.029 (3)	0.033 (3)	0.003 (3)	0.017 (3)	
C26	0.028 (3)	0.038 (4)	0.021 (3)	0.021 (3)	−0.002 (2)	0.006 (3)	
C27	0.0282 (16)	0.0274 (16)	0.0275 (16)	0.0205 (14)	−0.0028 (14)	0.0085 (14)	
C28	0.0288 (16)	0.0275 (16)	0.0270 (16)	0.0208 (13)	−0.0035 (13)	0.0097 (13)	
C29	0.0317 (16)	0.0304 (16)	0.0269 (16)	0.0168 (14)	−0.0035 (14)	0.0101 (14)	
C30	0.0321 (16)	0.0310 (16)	0.0259 (16)	0.0168 (14)	−0.0036 (14)	0.0103 (14)	
C31	0.0314 (16)	0.0301 (16)	0.0259 (16)	0.0178 (14)	−0.0033 (14)	0.0084 (14)	
C32	0.0311 (16)	0.0294 (16)	0.0268 (16)	0.0173 (14)	−0.0033 (13)	0.0066 (14)	
C33	0.0298 (16)	0.0290 (15)	0.0281 (16)	0.0176 (14)	−0.0035 (13)	0.0077 (14)	
C34	0.0286 (16)	0.0283 (16)	0.0283 (16)	0.0187 (14)	−0.0026 (14)	0.0075 (14)	
Rh1'	0.0168 (2)	0.0229 (3)	0.0164 (2)	0.0112 (2)	0.00022 (17)	0.00689 (18)	
P1'	0.0186 (7)	0.0239 (8)	0.0170 (7)	0.0138 (6)	0.0007 (5)	0.0078 (6)	
N1'	0.024 (3)	0.039 (3)	0.027 (3)	0.019 (2)	0.004 (2)	0.011 (3)	
N2'	0.029 (3)	0.043 (3)	0.041 (3)	0.024 (3)	0.009 (3)	0.007 (3)	
N3'	0.023 (3)	0.032 (3)	0.027 (3)	0.017 (2)	0.002 (2)	0.006 (2)	
C1'	0.023 (3)	0.030 (3)	0.017 (3)	0.014 (3)	0.002 (3)	0.008 (3)	
C2'	0.027 (3)	0.038 (4)	0.036 (4)	0.022 (3)	0.007 (3)	0.002 (3)	
C3'	0.022 (3)	0.040 (4)	0.035 (4)	0.014 (3)	0.005 (3)	0.018 (3)	
C4'	0.024 (3)	0.046 (4)	0.042 (4)	0.015 (3)	−0.002 (3)	0.009 (3)	
C5'	0.030 (3)	0.029 (3)	0.027 (3)	0.020 (3)	0.000 (3)	0.006 (3)	
C6'	0.033 (3)	0.032 (3)	0.030 (3)	0.021 (3)	0.001 (3)	0.006 (3)	
C7'	0.032 (4)	0.036 (4)	0.041 (4)	0.014 (3)	−0.006 (3)	0.006 (3)	
C8'	0.047 (5)	0.034 (4)	0.033 (4)	0.025 (4)	−0.005 (3)	0.004 (3)	
C9'	0.023 (3)	0.025 (3)	0.019 (3)	0.014 (2)	−0.003 (2)	0.005 (2)	
C10'	0.026 (3)	0.029 (3)	0.027 (3)	0.016 (3)	0.001 (2)	0.010 (3)	
C11'	0.030 (3)	0.026 (3)	0.031 (3)	0.009 (3)	0.001 (3)	0.012 (3)	
C12'	0.045 (4)	0.025 (3)	0.029 (3)	0.022 (3)	−0.009 (3)	0.004 (3)	
C13'	0.031 (3)	0.032 (3)	0.027 (3)	0.023 (3)	−0.007 (3)	0.002 (3)	
C14'	0.026 (3)	0.029 (3)	0.020 (3)	0.015 (3)	0.000 (2)	0.006 (2)	
C15'	0.031 (3)	0.029 (3)	0.020 (3)	0.021 (3)	0.007 (2)	0.015 (2)	
C16'	0.027 (3)	0.033 (3)	0.029 (3)	0.016 (3)	0.005 (3)	0.017 (3)	
C17'	0.026 (3)	0.044 (4)	0.042 (4)	0.020 (3)	0.009 (3)	0.022 (3)	
C18'	0.039 (4)	0.055 (5)	0.043 (4)	0.035 (4)	0.021 (3)	0.029 (4)	
C19'	0.044 (4)	0.039 (4)	0.030 (3)	0.031 (3)	0.013 (3)	0.013 (3)	
C20'	0.029 (3)	0.033 (3)	0.024 (3)	0.019 (3)	0.003 (3)	0.013 (3)	
C21'	0.013 (2)	0.024 (3)	0.019 (3)	0.008 (2)	−0.001 (2)	0.004 (2)	
C22'	0.023 (3)	0.031 (3)	0.024 (3)	0.011 (3)	−0.001 (2)	0.010 (3)	
C23'	0.031 (4)	0.026 (3)	0.037 (4)	0.008 (3)	0.003 (3)	0.012 (3)	
C24'	0.025 (3)	0.036 (4)	0.028 (3)	0.011 (3)	−0.002 (3)	0.003 (3)	
C25'	0.026 (3)	0.043 (4)	0.023 (3)	0.022 (3)	−0.003 (2)	0.005 (3)	
C26'	0.026 (3)	0.033 (3)	0.023 (3)	0.021 (3)	0.000 (2)	0.007 (3)	
C27'	0.018 (3)	0.030 (3)	0.023 (3)	0.016 (3)	0.002 (2)	0.013 (3)	
C28'	0.030 (4)	0.027 (4)	0.022 (3)	0.020 (3)	0.000 (3)	0.008 (3)	
C29'	0.027 (3)	0.020 (3)	0.040 (4)	0.012 (3)	−0.003 (3)	0.013 (3)	
C30'	0.027 (3)	0.027 (3)	0.027 (3)	0.009 (3)	0.000 (3)	0.012 (3)	
C31'	0.022 (3)	0.037 (3)	0.018 (3)	0.013 (3)	0.002 (2)	0.015 (3)	
C32'	0.026 (4)	0.037 (4)	0.014 (3)	0.015 (3)	0.002 (2)	0.006 (3)	
C33'	0.021 (3)	0.027 (3)	0.020 (3)	0.010 (3)	−0.001 (2)	0.009 (2)	
C34'	0.020 (3)	0.031 (3)	0.025 (3)	0.012 (3)	−0.002 (2)	0.013 (3)	
F1	0.043 (3)	0.042 (3)	0.085 (4)	0.026 (2)	0.030 (3)	0.029 (3)	
F2	0.071 (4)	0.043 (3)	0.076 (4)	0.042 (3)	0.037 (3)	0.031 (3)	
F3	0.085 (4)	0.096 (5)	0.051 (3)	0.076 (4)	−0.032 (3)	−0.020 (3)	
F4	0.046 (3)	0.042 (2)	0.034 (2)	0.031 (2)	0.0011 (19)	0.0067 (19)	
B1	0.034 (4)	0.037 (4)	0.032 (4)	0.024 (4)	−0.002 (3)	0.014 (3)	
F5	0.053 (6)	0.047 (5)	0.070 (6)	0.012 (5)	0.012 (6)	0.029 (4)	
F5*	0.076 (7)	0.057 (5)	0.069 (6)	0.034 (6)	0.006 (6)	0.032 (5)	
F6	0.036 (5)	0.039 (5)	0.036 (7)	0.015 (4)	−0.012 (6)	0.006 (6)	
F6*	0.042 (5)	0.040 (6)	0.068 (10)	0.012 (5)	0.005 (9)	0.003 (9)	
F7	0.049 (7)	0.069 (7)	0.050 (6)	0.039 (6)	−0.010 (5)	0.020 (5)	
F7*	0.037 (6)	0.072 (7)	0.067 (7)	0.033 (5)	−0.003 (5)	0.001 (6)	
F8	0.051 (6)	0.067 (5)	0.078 (8)	0.048 (4)	0.010 (6)	0.019 (6)	
F8*	0.044 (6)	0.082 (7)	0.052 (7)	0.032 (5)	0.020 (6)	0.032 (6)	
B2	0.033 (3)	0.045 (4)	0.050 (4)	0.027 (3)	0.006 (3)	0.019 (3)	

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Geometric parameters (Å, º)

Rh1—P1	2.3211 (18)	P1'—C9'	1.828 (7)	
Rh1—C1	2.030 (8)	P1'—C15'	1.824 (7)	
Rh1—C27	2.193 (8)	P1'—C21'	1.822 (6)	
Rh1—C28	2.204 (6)	N1'—N2'	1.377 (9)	
Rh1—C31	2.210 (7)	N1'—C1'	1.328 (9)	
Rh1—C32	2.232 (7)	N1'—C3'	1.457 (10)	
P1—C9	1.831 (7)	N2'—C2'	1.282 (10)	
P1—C15	1.842 (7)	N3'—C1'	1.362 (10)	
P1—C21	1.842 (7)	N3'—C2'	1.366 (9)	
N1—N2	1.359 (8)	N3'—C5'	1.467 (9)	
N1—C1	1.353 (10)	C2'—H2'	0.9500	
N1—C3	1.471 (10)	C3'—H3'A	0.9900	
N2—C2	1.271 (10)	C3'—H3'B	0.9900	
N3—C1	1.363 (10)	C3'—C4'	1.528 (10)	
N3—C2	1.384 (9)	C4'—H4'A	0.9800	
N3—C5	1.444 (10)	C4'—H4'B	0.9800	
C2—H2	0.9500	C4'—H4'C	0.9800	
C3—H3A	0.9900	C5'—H5'A	0.9900	
C3—H3B	0.9900	C5'—H5'B	0.9900	
C3—C4	1.513 (11)	C5'—C6'	1.533 (9)	
C4—H4A	0.9800	C6'—H6'	1.0000	
C4—H4B	0.9800	C6'—C7'	1.512 (11)	
C4—H4C	0.9800	C6'—C8'	1.526 (11)	
C5—H5A	0.9900	C7'—H7'A	0.9800	
C5—H5B	0.9900	C7'—H7'B	0.9800	
C5—C6	1.494 (11)	C7'—H7'C	0.9800	
C6—H6	1.0000	C8'—H8'A	0.9800	
C6—C7	1.529 (11)	C8'—H8'B	0.9800	
C6—C8	1.525 (11)	C8'—H8'C	0.9800	
C7—H7A	0.9800	C9'—C10'	1.395 (9)	
C7—H7B	0.9800	C9'—C14'	1.405 (9)	
C7—H7C	0.9800	C10'—H10'	0.9500	
C8—H8A	0.9800	C10'—C11'	1.397 (10)	
C8—H8B	0.9800	C11'—H11'	0.9500	
C8—H8C	0.9800	C11'—C12'	1.401 (11)	
C9—C10	1.391 (10)	C12'—H12'	0.9500	
C9—C14	1.413 (9)	C12'—C13'	1.373 (11)	
C10—H10	0.9500	C13'—H13'	0.9500	
C10—C11	1.379 (10)	C13'—C14'	1.393 (10)	
C11—H11	0.9500	C14'—H14'	0.9500	
C11—C12	1.402 (10)	C15'—C16'	1.408 (10)	
C12—H12	0.9500	C15'—C20'	1.391 (10)	
C12—C13	1.394 (12)	C16'—H16'	0.9500	
C13—H13	0.9500	C16'—C17'	1.395 (10)	
C13—C14	1.363 (11)	C17'—H17'	0.9500	
C14—H14	0.9500	C17'—C18'	1.381 (12)	
C15—C16	1.402 (10)	C18'—H18'	0.9500	
C15—C20	1.384 (11)	C18'—C19'	1.386 (12)	
C16—H16	0.9500	C19'—H19'	0.9500	
C16—C17	1.371 (12)	C19'—C20'	1.395 (10)	
C17—H17	0.9500	C20'—H20'	0.9500	
C17—C18	1.392 (15)	C21'—C22'	1.391 (9)	
C18—H18	0.9500	C21'—C26'	1.411 (8)	
C18—C19	1.363 (13)	C22'—H22'	0.9500	
C19—H19	0.9500	C22'—C23'	1.386 (10)	
C19—C20	1.406 (11)	C23'—H23'	0.9500	
C20—H20	0.9500	C23'—C24'	1.390 (10)	
C21—C22	1.385 (10)	C24'—H24'	0.9500	
C21—C26	1.401 (10)	C24'—C25'	1.365 (11)	
C22—H22	0.9500	C25'—H25'	0.9500	
C22—C23	1.385 (9)	C25'—C26'	1.402 (9)	
C23—H23	0.9500	C26'—H26'	0.9500	
C23—C24	1.372 (12)	C27'—H27'	1.0000	
C24—H24	0.9500	C27'—C28'	1.386 (10)	
C24—C25	1.394 (12)	C27'—C34'	1.518 (9)	
C25—H25	0.9500	C28'—H28'	1.0000	
C25—C26	1.396 (9)	C28'—C29'	1.501 (10)	
C26—H26	0.9500	C29'—H29C	0.9900	
C27—H27	1.0000	C29'—H29D	0.9900	
C27—C28	1.376 (11)	C29'—C30'	1.534 (10)	
C27—C34	1.505 (11)	C30'—H30C	0.9900	
C28—H28	1.0000	C30'—H30D	0.9900	
C28—C29	1.524 (9)	C30'—C31'	1.513 (10)	
C29—H29A	0.9900	C31'—H31'	1.0000	
C29—H29B	0.9900	C31'—C32'	1.383 (10)	
C29—C30	1.518 (10)	C32'—H32'	1.0000	
C30—H30A	0.9900	C32'—C33'	1.486 (10)	
C30—H30B	0.9900	C33'—H33C	0.9900	
C30—C31	1.535 (10)	C33'—H33D	0.9900	
C31—H31	1.0000	C33'—C34'	1.534 (10)	
C31—C32	1.374 (11)	C34'—H34C	0.9900	
C32—H32	1.0000	C34'—H34D	0.9900	
C32—C33	1.535 (10)	F1—B1	1.407 (11)	
C33—H33A	0.9900	F2—B1	1.376 (10)	
C33—H33B	0.9900	F3—B1	1.402 (10)	
C33—C34	1.542 (10)	F4—B1	1.372 (11)	
C34—H34A	0.9900	F5—B2	1.386 (16)	
C34—H34B	0.9900	F5*—B2	1.374 (17)	
Rh1'—P1'	2.3260 (15)	F6—B2	1.48 (2)	
Rh1'—C1'	2.043 (8)	F6*—B2	1.31 (3)	
Rh1'—C27'	2.229 (6)	F7—B2	1.394 (15)	
Rh1'—C28'	2.211 (7)	F7*—B2	1.367 (16)	
Rh1'—C31'	2.216 (6)	F8—B2	1.30 (2)	
Rh1'—C32'	2.216 (7)	F8*—B2	1.40 (2)	
				
C1—Rh1—P1	89.6 (2)	C28'—Rh1'—C32'	95.5 (3)	
C1—Rh1—C27	168.5 (3)	C31'—Rh1'—P1'	157.09 (18)	
C1—Rh1—C28	154.6 (3)	C31'—Rh1'—C27'	86.1 (2)	
C1—Rh1—C31	85.6 (3)	C32'—Rh1'—P1'	166.5 (2)	
C1—Rh1—C32	95.0 (3)	C32'—Rh1'—C27'	79.8 (3)	
C27—Rh1—P1	90.3 (2)	C32'—Rh1'—C31'	36.4 (3)	
C27—Rh1—C28	36.5 (3)	C9'—P1'—Rh1'	118.0 (2)	
C27—Rh1—C31	96.6 (3)	C15'—P1'—Rh1'	114.5 (2)	
C27—Rh1—C32	80.6 (3)	C15'—P1'—C9'	105.8 (3)	
C28—Rh1—P1	98.75 (18)	C21'—P1'—Rh1'	109.4 (2)	
C28—Rh1—C31	81.3 (3)	C21'—P1'—C9'	103.9 (3)	
C28—Rh1—C32	87.1 (3)	C21'—P1'—C15'	103.7 (3)	
C31—Rh1—P1	167.8 (2)	N2'—N1'—C3'	117.9 (6)	
C31—Rh1—C32	36.0 (3)	C1'—N1'—N2'	113.4 (6)	
C32—Rh1—P1	156.0 (2)	C1'—N1'—C3'	128.7 (6)	
C9—P1—Rh1	109.1 (2)	C2'—N2'—N1'	103.1 (6)	
C9—P1—C15	104.3 (3)	C1'—N3'—C2'	107.2 (6)	
C9—P1—C21	103.9 (3)	C1'—N3'—C5'	125.1 (6)	
C15—P1—Rh1	116.3 (2)	C2'—N3'—C5'	127.5 (6)	
C15—P1—C21	105.9 (3)	N1'—C1'—Rh1'	130.2 (6)	
C21—P1—Rh1	116.0 (2)	N1'—C1'—N3'	103.8 (6)	
N2—N1—C3	119.7 (6)	N3'—C1'—Rh1'	126.0 (5)	
C1—N1—N2	114.8 (6)	N2'—C2'—N3'	112.4 (7)	
C1—N1—C3	125.3 (6)	N2'—C2'—H2'	123.8	
C2—N2—N1	102.8 (6)	N3'—C2'—H2'	123.8	
C1—N3—C2	106.9 (6)	N1'—C3'—H3'A	109.2	
C1—N3—C5	125.0 (6)	N1'—C3'—H3'B	109.2	
C2—N3—C5	127.7 (6)	N1'—C3'—C4'	112.1 (6)	
N1—C1—Rh1	124.4 (6)	H3'A—C3'—H3'B	107.9	
N1—C1—N3	102.4 (7)	C4'—C3'—H3'A	109.2	
N3—C1—Rh1	133.2 (6)	C4'—C3'—H3'B	109.2	
N2—C2—N3	113.1 (6)	C3'—C4'—H4'A	109.5	
N2—C2—H2	123.4	C3'—C4'—H4'B	109.5	
N3—C2—H2	123.4	C3'—C4'—H4'C	109.5	
N1—C3—H3A	109.2	H4'A—C4'—H4'B	109.5	
N1—C3—H3B	109.2	H4'A—C4'—H4'C	109.5	
N1—C3—C4	111.9 (6)	H4'B—C4'—H4'C	109.5	
H3A—C3—H3B	107.9	N3'—C5'—H5'A	108.9	
C4—C3—H3A	109.2	N3'—C5'—H5'B	108.9	
C4—C3—H3B	109.2	N3'—C5'—C6'	113.5 (6)	
C3—C4—H4A	109.5	H5'A—C5'—H5'B	107.7	
C3—C4—H4B	109.5	C6'—C5'—H5'A	108.9	
C3—C4—H4C	109.5	C6'—C5'—H5'B	108.9	
H4A—C4—H4B	109.5	C5'—C6'—H6'	108.1	
H4A—C4—H4C	109.5	C7'—C6'—C5'	109.1 (6)	
H4B—C4—H4C	109.5	C7'—C6'—H6'	108.1	
N3—C5—H5A	108.8	C7'—C6'—C8'	111.6 (6)	
N3—C5—H5B	108.8	C8'—C6'—C5'	111.7 (6)	
N3—C5—C6	113.7 (6)	C8'—C6'—H6'	108.1	
H5A—C5—H5B	107.7	C6'—C7'—H7'A	109.5	
C6—C5—H5A	108.8	C6'—C7'—H7'B	109.5	
C6—C5—H5B	108.8	C6'—C7'—H7'C	109.5	
C5—C6—H6	108.7	H7'A—C7'—H7'B	109.5	
C5—C6—C7	109.5 (7)	H7'A—C7'—H7'C	109.5	
C5—C6—C8	110.0 (6)	H7'B—C7'—H7'C	109.5	
C7—C6—H6	108.7	C6'—C8'—H8'A	109.5	
C8—C6—H6	108.7	C6'—C8'—H8'B	109.5	
C8—C6—C7	111.3 (6)	C6'—C8'—H8'C	109.5	
C6—C7—H7A	109.5	H8'A—C8'—H8'B	109.5	
C6—C7—H7B	109.5	H8'A—C8'—H8'C	109.5	
C6—C7—H7C	109.5	H8'B—C8'—H8'C	109.5	
H7A—C7—H7B	109.5	C10'—C9'—P1'	123.0 (5)	
H7A—C7—H7C	109.5	C10'—C9'—C14'	118.1 (6)	
H7B—C7—H7C	109.5	C14'—C9'—P1'	118.7 (5)	
C6—C8—H8A	109.5	C9'—C10'—H10'	119.7	
C6—C8—H8B	109.5	C9'—C10'—C11'	120.7 (6)	
C6—C8—H8C	109.5	C11'—C10'—H10'	119.7	
H8A—C8—H8B	109.5	C10'—C11'—H11'	120.0	
H8A—C8—H8C	109.5	C10'—C11'—C12'	120.0 (6)	
H8B—C8—H8C	109.5	C12'—C11'—H11'	120.0	
C10—C9—P1	119.0 (5)	C11'—C12'—H12'	120.1	
C10—C9—C14	118.6 (6)	C13'—C12'—C11'	119.8 (6)	
C14—C9—P1	122.5 (5)	C13'—C12'—H12'	120.1	
C9—C10—H10	119.4	C12'—C13'—H13'	119.9	
C11—C10—C9	121.2 (6)	C12'—C13'—C14'	120.2 (7)	
C11—C10—H10	119.4	C14'—C13'—H13'	119.9	
C10—C11—H11	120.2	C9'—C14'—H14'	119.4	
C10—C11—C12	119.6 (7)	C13'—C14'—C9'	121.2 (6)	
C12—C11—H11	120.2	C13'—C14'—H14'	119.4	
C11—C12—H12	120.3	C16'—C15'—P1'	118.5 (5)	
C13—C12—C11	119.4 (7)	C20'—C15'—P1'	122.4 (5)	
C13—C12—H12	120.3	C20'—C15'—C16'	118.7 (6)	
C12—C13—H13	119.6	C15'—C16'—H16'	120.2	
C14—C13—C12	120.8 (7)	C17'—C16'—C15'	119.5 (7)	
C14—C13—H13	119.6	C17'—C16'—H16'	120.2	
C9—C14—H14	119.8	C16'—C17'—H17'	119.5	
C13—C14—C9	120.4 (7)	C18'—C17'—C16'	121.0 (7)	
C13—C14—H14	119.8	C18'—C17'—H17'	119.5	
C16—C15—P1	121.6 (6)	C17'—C18'—H18'	120.1	
C20—C15—P1	119.0 (5)	C17'—C18'—C19'	119.9 (7)	
C20—C15—C16	119.2 (7)	C19'—C18'—H18'	120.1	
C15—C16—H16	120.1	C18'—C19'—H19'	120.2	
C17—C16—C15	119.8 (8)	C18'—C19'—C20'	119.6 (7)	
C17—C16—H16	120.1	C20'—C19'—H19'	120.2	
C16—C17—H17	119.2	C15'—C20'—C19'	121.2 (6)	
C16—C17—C18	121.6 (8)	C15'—C20'—H20'	119.4	
C18—C17—H17	119.2	C19'—C20'—H20'	119.4	
C17—C18—H18	120.7	C22'—C21'—P1'	119.8 (5)	
C19—C18—C17	118.6 (8)	C22'—C21'—C26'	118.7 (6)	
C19—C18—H18	120.7	C26'—C21'—P1'	121.6 (5)	
C18—C19—H19	119.4	C21'—C22'—H22'	119.5	
C18—C19—C20	121.2 (9)	C23'—C22'—C21'	121.1 (6)	
C20—C19—H19	119.4	C23'—C22'—H22'	119.5	
C15—C20—C19	119.6 (7)	C22'—C23'—H23'	120.1	
C15—C20—H20	120.2	C22'—C23'—C24'	119.7 (7)	
C19—C20—H20	120.2	C24'—C23'—H23'	120.1	
C22—C21—P1	123.1 (5)	C23'—C24'—H24'	119.8	
C22—C21—C26	118.9 (6)	C25'—C24'—C23'	120.4 (6)	
C26—C21—P1	118.0 (5)	C25'—C24'—H24'	119.8	
C21—C22—H22	119.8	C24'—C25'—H25'	119.6	
C21—C22—C23	120.4 (7)	C24'—C25'—C26'	120.7 (6)	
C23—C22—H22	119.8	C26'—C25'—H25'	119.6	
C22—C23—H23	119.5	C21'—C26'—H26'	120.3	
C24—C23—C22	120.9 (7)	C25'—C26'—C21'	119.4 (6)	
C24—C23—H23	119.5	C25'—C26'—H26'	120.3	
C23—C24—H24	120.1	Rh1'—C27'—H27'	113.8	
C23—C24—C25	119.8 (6)	C28'—C27'—Rh1'	71.1 (4)	
C25—C24—H24	120.1	C28'—C27'—H27'	113.8	
C24—C25—H25	120.3	C28'—C27'—C34'	125.3 (6)	
C24—C25—C26	119.5 (7)	C34'—C27'—Rh1'	111.3 (4)	
C26—C25—H25	120.3	C34'—C27'—H27'	113.8	
C21—C26—H26	119.8	Rh1'—C28'—H28'	114.0	
C25—C26—C21	120.5 (7)	C27'—C28'—Rh1'	72.5 (4)	
C25—C26—H26	119.8	C27'—C28'—H28'	114.0	
Rh1—C27—H27	113.8	C27'—C28'—C29'	126.0 (6)	
C28—C27—Rh1	72.2 (4)	C29'—C28'—Rh1'	108.3 (5)	
C28—C27—H27	113.8	C29'—C28'—H28'	114.0	
C28—C27—C34	125.9 (7)	C28'—C29'—H29C	108.9	
C34—C27—Rh1	109.4 (5)	C28'—C29'—H29D	108.9	
C34—C27—H27	113.8	C28'—C29'—C30'	113.5 (6)	
Rh1—C28—H28	113.6	H29C—C29'—H29D	107.7	
C27—C28—Rh1	71.3 (4)	C30'—C29'—H29C	108.9	
C27—C28—H28	113.6	C30'—C29'—H29D	108.9	
C27—C28—C29	125.7 (6)	C29'—C30'—H30C	109.1	
C29—C28—Rh1	111.5 (5)	C29'—C30'—H30D	109.1	
C29—C28—H28	113.6	H30C—C30'—H30D	107.9	
C28—C29—H29A	108.9	C31'—C30'—C29'	112.4 (5)	
C28—C29—H29B	108.9	C31'—C30'—H30C	109.1	
H29A—C29—H29B	107.7	C31'—C30'—H30D	109.1	
C30—C29—C28	113.4 (6)	Rh1'—C31'—H31'	113.2	
C30—C29—H29A	108.9	C30'—C31'—Rh1'	112.6 (4)	
C30—C29—H29B	108.9	C30'—C31'—H31'	113.2	
C29—C30—H30A	108.8	C32'—C31'—Rh1'	71.8 (4)	
C29—C30—H30B	108.8	C32'—C31'—C30'	125.6 (6)	
C29—C30—C31	113.9 (6)	C32'—C31'—H31'	113.2	
H30A—C30—H30B	107.7	Rh1'—C32'—H32'	113.8	
C31—C30—H30A	108.8	C31'—C32'—Rh1'	71.9 (4)	
C31—C30—H30B	108.8	C31'—C32'—H32'	113.8	
Rh1—C31—H31	114.6	C31'—C32'—C33'	127.1 (7)	
C30—C31—Rh1	106.5 (5)	C33'—C32'—Rh1'	107.9 (5)	
C30—C31—H31	114.6	C33'—C32'—H32'	113.8	
C32—C31—Rh1	72.9 (4)	C32'—C33'—H33C	109.0	
C32—C31—C30	125.2 (7)	C32'—C33'—H33D	109.0	
C32—C31—H31	114.6	C32'—C33'—C34'	113.0 (6)	
Rh1—C32—H32	113.9	H33C—C33'—H33D	107.8	
C31—C32—Rh1	71.1 (4)	C34'—C33'—H33C	109.0	
C31—C32—H32	113.9	C34'—C33'—H33D	109.0	
C31—C32—C33	125.2 (6)	C27'—C34'—C33'	112.8 (5)	
C33—C32—Rh1	110.9 (5)	C27'—C34'—H34C	109.0	
C33—C32—H32	113.9	C27'—C34'—H34D	109.0	
C32—C33—H33A	108.9	C33'—C34'—H34C	109.0	
C32—C33—H33B	108.9	C33'—C34'—H34D	109.0	
C32—C33—C34	113.4 (5)	H34C—C34'—H34D	107.8	
H33A—C33—H33B	107.7	F2—B1—F1	107.8 (7)	
C34—C33—H33A	108.9	F2—B1—F3	109.5 (8)	
C34—C33—H33B	108.9	F3—B1—F1	110.0 (8)	
C27—C34—C33	112.7 (6)	F4—B1—F1	108.0 (7)	
C27—C34—H34A	109.0	F4—B1—F2	110.9 (7)	
C27—C34—H34B	109.0	F4—B1—F3	110.5 (6)	
C33—C34—H34A	109.0	F5—B2—F6	102.2 (12)	
C33—C34—H34B	109.0	F5—B2—F7	104.3 (11)	
H34A—C34—H34B	107.8	F5*—B2—F8*	106.1 (12)	
C1'—Rh1'—P1'	89.8 (2)	F6*—B2—F5*	113.4 (14)	
C1'—Rh1'—C27'	159.2 (3)	F6*—B2—F7*	113.8 (17)	
C1'—Rh1'—C28'	163.4 (3)	F6*—B2—F8*	110.8 (16)	
C1'—Rh1'—C31'	93.4 (3)	F7—B2—F6	106.1 (14)	
C1'—Rh1'—C32'	87.5 (3)	F7*—B2—F5*	103.7 (12)	
C27'—Rh1'—P1'	98.72 (16)	F7*—B2—F8*	108.5 (11)	
C28'—Rh1'—P1'	90.87 (19)	F8—B2—F5	113.8 (13)	
C28'—Rh1'—C27'	36.4 (3)	F8—B2—F6	113.7 (15)	
C28'—Rh1'—C31'	79.7 (3)	F8—B2—F7	115.5 (12)	
				
Rh1—P1—C9—C10	24.0 (6)	Rh1'—P1'—C9'—C10'	109.3 (5)	
Rh1—P1—C9—C14	−154.5 (6)	Rh1'—P1'—C9'—C14'	−66.0 (5)	
Rh1—P1—C15—C16	−116.9 (5)	Rh1'—P1'—C15'—C16'	−62.2 (5)	
Rh1—P1—C15—C20	59.3 (6)	Rh1'—P1'—C15'—C20'	110.6 (5)	
Rh1—P1—C21—C22	−105.0 (5)	Rh1'—P1'—C21'—C22'	−28.4 (6)	
Rh1—P1—C21—C26	71.7 (6)	Rh1'—P1'—C21'—C26'	150.9 (5)	
Rh1—C27—C28—C29	−103.6 (7)	Rh1'—C27'—C28'—C29'	−100.2 (7)	
Rh1—C27—C34—C33	39.8 (7)	Rh1'—C27'—C34'—C33'	−13.2 (7)	
Rh1—C28—C29—C30	11.8 (7)	Rh1'—C28'—C29'—C30'	−40.7 (7)	
Rh1—C31—C32—C33	−102.7 (7)	Rh1'—C31'—C32'—C33'	−99.1 (7)	
Rh1—C32—C33—C34	13.4 (7)	Rh1'—C32'—C33'—C34'	−42.9 (7)	
P1—C9—C10—C11	−179.0 (6)	P1'—C9'—C10'—C11'	−174.7 (5)	
P1—C9—C14—C13	178.3 (6)	P1'—C9'—C14'—C13'	173.9 (5)	
P1—C15—C16—C17	174.1 (6)	P1'—C15'—C16'—C17'	173.2 (5)	
P1—C15—C20—C19	−173.8 (5)	P1'—C15'—C20'—C19'	−173.2 (5)	
P1—C21—C22—C23	174.9 (5)	P1'—C21'—C22'—C23'	−178.5 (6)	
P1—C21—C26—C25	−174.3 (5)	P1'—C21'—C26'—C25'	179.7 (5)	
N1—N2—C2—N3	0.2 (8)	N1'—N2'—C2'—N3'	−0.5 (9)	
N2—N1—C1—Rh1	178.5 (5)	N2'—N1'—C1'—Rh1'	179.5 (5)	
N2—N1—C1—N3	0.6 (8)	N2'—N1'—C1'—N3'	0.8 (8)	
N2—N1—C3—C4	−57.3 (8)	N2'—N1'—C3'—C4'	58.1 (9)	
N3—C5—C6—C7	−170.1 (6)	N3'—C5'—C6'—C7'	−171.6 (6)	
N3—C5—C6—C8	67.3 (8)	N3'—C5'—C6'—C8'	64.6 (8)	
C1—N1—N2—C2	−0.5 (8)	C1'—N1'—N2'—C2'	−0.2 (8)	
C1—N1—C3—C4	128.9 (7)	C1'—N1'—C3'—C4'	−123.0 (8)	
C1—N3—C2—N2	0.2 (8)	C1'—N3'—C2'—N2'	1.0 (9)	
C1—N3—C5—C6	−142.1 (7)	C1'—N3'—C5'—C6'	−134.7 (7)	
C2—N3—C1—Rh1	−178.1 (6)	C2'—N3'—C1'—Rh1'	−179.8 (5)	
C2—N3—C1—N1	−0.4 (7)	C2'—N3'—C1'—N1'	−1.1 (8)	
C2—N3—C5—C6	46.2 (10)	C2'—N3'—C5'—C6'	50.7 (9)	
C3—N1—N2—C2	−174.9 (6)	C3'—N1'—N2'—C2'	178.9 (6)	
C3—N1—C1—Rh1	−7.4 (10)	C3'—N1'—C1'—Rh1'	0.5 (11)	
C3—N1—C1—N3	174.6 (6)	C3'—N1'—C1'—N3'	−178.2 (6)	
C5—N3—C1—Rh1	8.7 (11)	C5'—N3'—C1'—Rh1'	4.7 (10)	
C5—N3—C1—N1	−173.6 (6)	C5'—N3'—C1'—N1'	−176.5 (6)	
C5—N3—C2—N2	173.1 (7)	C5'—N3'—C2'—N2'	176.4 (7)	
C9—P1—C15—C16	3.2 (6)	C9'—P1'—C15'—C16'	69.6 (5)	
C9—P1—C15—C20	179.4 (5)	C9'—P1'—C15'—C20'	−117.7 (5)	
C9—P1—C21—C22	135.3 (6)	C9'—P1'—C21'—C22'	−155.3 (5)	
C9—P1—C21—C26	−48.0 (6)	C9'—P1'—C21'—C26'	24.0 (6)	
C9—C10—C11—C12	2.1 (11)	C9'—C10'—C11'—C12'	0.9 (10)	
C10—C9—C14—C13	−0.2 (11)	C10'—C9'—C14'—C13'	−1.7 (9)	
C10—C11—C12—C13	−3.0 (12)	C10'—C11'—C12'—C13'	−1.5 (10)	
C11—C12—C13—C14	2.3 (12)	C11'—C12'—C13'—C14'	0.5 (10)	
C12—C13—C14—C9	−0.7 (12)	C12'—C13'—C14'—C9'	1.2 (10)	
C14—C9—C10—C11	−0.5 (10)	C14'—C9'—C10'—C11'	0.7 (9)	
C15—P1—C9—C10	−100.9 (6)	C15'—P1'—C9'—C10'	−20.4 (6)	
C15—P1—C9—C14	80.6 (6)	C15'—P1'—C9'—C14'	164.3 (5)	
C15—P1—C21—C22	25.7 (6)	C15'—P1'—C21'—C22'	94.3 (6)	
C15—P1—C21—C26	−157.6 (5)	C15'—P1'—C21'—C26'	−86.5 (6)	
C15—C16—C17—C18	0.4 (12)	C15'—C16'—C17'—C18'	−0.1 (11)	
C16—C15—C20—C19	2.6 (10)	C16'—C15'—C20'—C19'	−0.5 (9)	
C16—C17—C18—C19	0.9 (12)	C16'—C17'—C18'—C19'	0.4 (11)	
C17—C18—C19—C20	−0.5 (12)	C17'—C18'—C19'—C20'	−0.7 (11)	
C18—C19—C20—C15	−1.3 (11)	C18'—C19'—C20'—C15'	0.8 (10)	
C20—C15—C16—C17	−2.2 (10)	C20'—C15'—C16'—C17'	0.1 (9)	
C21—P1—C9—C10	148.3 (6)	C21'—P1'—C9'—C10'	−129.3 (5)	
C21—P1—C9—C14	−30.2 (7)	C21'—P1'—C9'—C14'	55.3 (5)	
C21—P1—C15—C16	112.5 (6)	C21'—P1'—C15'—C16'	178.6 (5)	
C21—P1—C15—C20	−71.2 (6)	C21'—P1'—C15'—C20'	−8.6 (6)	
C21—C22—C23—C24	0.5 (10)	C21'—C22'—C23'—C24'	−1.9 (12)	
C22—C21—C26—C25	2.5 (10)	C22'—C21'—C26'—C25'	−1.0 (9)	
C22—C23—C24—C25	0.1 (11)	C22'—C23'—C24'—C25'	0.4 (12)	
C23—C24—C25—C26	0.6 (11)	C23'—C24'—C25'—C26'	0.7 (11)	
C24—C25—C26—C21	−2.0 (10)	C24'—C25'—C26'—C21'	−0.4 (10)	
C26—C21—C22—C23	−1.8 (10)	C26'—C21'—C22'—C23'	2.2 (10)	
C27—C28—C29—C30	93.7 (9)	C27'—C28'—C29'—C30'	40.6 (10)	
C28—C27—C34—C33	−41.8 (10)	C28'—C27'—C34'—C33'	−94.6 (8)	
C28—C29—C30—C31	−35.6 (8)	C28'—C29'—C30'—C31'	35.4 (8)	
C29—C30—C31—Rh1	40.3 (7)	C29'—C30'—C31'—Rh1'	−11.8 (7)	
C29—C30—C31—C32	−40.1 (10)	C29'—C30'—C31'—C32'	−95.0 (8)	
C30—C31—C32—Rh1	98.4 (7)	C30'—C31'—C32'—Rh1'	105.2 (6)	
C30—C31—C32—C33	−4.3 (11)	C30'—C31'—C32'—C33'	6.1 (11)	
C31—C32—C33—C34	94.5 (8)	C31'—C32'—C33'—C34'	37.6 (9)	
C32—C33—C34—C27	−35.7 (8)	C32'—C33'—C34'—C27'	38.1 (8)	
C34—C27—C28—Rh1	101.4 (8)	C34'—C27'—C28'—Rh1'	103.2 (6)	
C34—C27—C28—C29	−2.1 (12)	C34'—C27'—C28'—C29'	3.0 (11)	

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A	
C2—H2···F3i	0.95	2.36	3.177 (8)	144	
C8—H8C···F1	0.98	2.50	3.404 (10)	153	
C13—H13···F5*	0.95	2.52	3.396 (17)	153	
C20—H20···F2ii	0.95	2.34	3.291 (9)	178	
C16′—H16′···F7*	0.95	2.40	3.351 (17)	177	
C29′—H29D···F8ii	0.99	2.51	3.37 (2)	146	

Symmetry codes: (i) x−1, y, z; (ii) x−1, y−1, z.

Figure 1 Mol­ecular structures of the four ions comprising the asymmetric unit of the title salt showing the atom-labeling scheme. Cation A, containing Rh1, is shown on the right. Displacement ellipsoids are drawn at the 50% probability level. Both orientations of the statistically disordered B2-tetra­fluorido­borate anion are shown.

Figure 2 Mol­ecular packing diagram of the title salt visualized along the a axis with non-standard hydrogen-bonding inter­actions shown as dotted orange lines.

Figure 3 Overlay of complex A of the salt, shown in red, with previously characterized (Lerch et al., 2024c ▸) neutral complex (1), showing that the Rh—CNHC bond has rotated 180° in the synthesis of the cationic complex from the neutral precursor. The overlay is constructed with CNHC, Rh, and Cl/P atoms matched between the neutral complex (1) and complex A of the title salt (2) with an r.m.s. deviation of 0.029 Å between the matched atoms.

Figure 4 Overlay of complex A, shown in red, with complex B of the title salt showing the difference in orientation of the ethyl and isobutyl substituents with respect to the NHC ligand. The overlay is constructed with CNHC, Rh, and P atoms matched between the two cations of with an r.m.s. deviation of 0.008 Å between the matched atoms.

Figure 5 Reaction scheme for the synthesis of the title salt (2).

Table 1 Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A	
C2—H2⋯F3i	0.95	2.36	3.177 (8)	144	
C8—H8C⋯F1	0.98	2.50	3.404 (10)	153	
C13—H13⋯F5*	0.95	2.52	3.396 (17)	153	
C20—H20⋯F2ii	0.95	2.34	3.291 (9)	178	
C16′—H16′⋯F7*	0.95	2.40	3.351 (17)	177	
C29′—H29D⋯F8ii	0.99	2.51	3.37 (2)	146	
Symmetry codes: (i) ; (ii) .

Table 2 Experimental details

Crystal data	
Chemical formula	[Rh(C8H12)(C8H15N3)(C18H15P)]BF4	
M r	713.39	
Crystal system, space group	Triclinic, P1	
Temperature (K)	100	
a, b, c (Å)	10.0296 (3), 10.3718 (3), 18.1424 (4)	
α, β, γ (°)	99.270 (2), 93.906 (2), 118.766 (3)	
V (Å3)	1609.47 (9)	
Z	2	
Radiation type	Mo Kα	
μ (mm−1)	0.63	
Crystal size (mm)	0.23 × 0.13 × 0.12	
 	
Data collection	
Diffractometer	Rigaku XtaLAB Synergy-S	
Absorption correction	Multi-scan (CrysAlis PRO; Rigaku OD, 2024 ▸)	
Tmin, Tmax	0.823, 1.000	
No. of measured, independent and observed [I > 2σ(I)] reflections	46659, 15088, 13740	
R int	0.047	
(sin θ/λ)max (Å−1)	0.667	
 	
Refinement	
R[F2 > 2σ(F2)], wR(F2), S	0.049, 0.124, 1.03	
No. of reflections	15088	
No. of parameters	835	
No. of restraints	135	
H-atom treatment	H-atom parameters constrained	
Δρmax, Δρmin (e Å−3)	2.51, −1.08	
Absolute structure	Flack x determined using 5836 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸)	
Absolute structure parameter	−0.029 (12)	
Computer programs: CrysAlis PRO (Rigaku OD, 2024 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2018/3 (Sheldrick, 2015b ▸), OLEX2 (Dolomanov et al., 2009 ▸) and publCIF (Westrip, 2010 ▸).
==== Refs
References

Albrecht, M., Miecznikowski, J. R., Samuel, A., Faller, J. W. & Crabtree, R. H. (2002). Organometallics, 21, 3596–3604.
Castaldi, K. T., Astashkin, A. V., Albert, D. R. & Rajaseelan, E. (2021). IUCrData, 6, x211142.
Cazin, C. S. J. (2013). Dalton Trans. 42, 7254.
Chianese, A. R., Kovacevic, A., Zeglis, B. M., Faller, J. W. & Crabtree, R. H. (2004). Organometallics, 23, 2461–2468.
Díez-González, S., Marion, N. & Nolan, S. P. (2009). Chem. Rev. 109, 3612–3676.
Díez-González, S. & Nolan, S. P. (2007). Coord. Chem. Rev. 251, 874–883.
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339–341.
Gnanamgari, D., Moores, A., Rajaseelan, E. & Crabtree, R. H. (2007). Organometallics, 26, 1226–1230.
Gusev, D. G. (2009). Organometallics, 28, 6458–6461.
Herrmann, W. A., Schütz, J., Frey, G. D. & Herdtweck, E. (2006). Organometallics, 25, 2437–2448.
Idrees, K. B., Astashkin, A. V. & Rajaseelan, E. (2017b). IUCrData, 2, x171081.
Idrees, K. B., Rutledge, W. J., Roberts, S. A. & Rajaseelan, E. (2017a). IUCrData, 2, x171411.
Lerch, T. G., Gau, M., Albert, D. R. & Rajaseelan, E. (2024a). IUCrData, 9, x240501.
Lerch, T. G., Gau, M., Albert, D. R. & Rajaseelan, E. (2024b). IUCrData, 9, x240060.
Lerch, T. G., Gau, M., Albert, D. R. & Rajaseelan, E. (2024c). IUCrData, 9, x240704.
Maynard, A., Gau, M., Albert, D. R. & Rajaseelan, E. (2023). IUCrData, 8, x230903.
Newman, E. B., Astashkin, A. V., Albert, D. R. & Rajaseelan, E. (2021). IUCrData, 6, x210836.
Nichol, G. S., Rajaseelan, J., Anna, L. J. & Rajaseelan, E. (2009). Eur. J. Inorg. Chem. pp. 4320–4328.
Nichol, G. S., Rajaseelan, J., Walton, D. P. & Rajaseelan, E. (2011). Acta Cryst. E67, m1860–m1861.
Nichol, G. S., Stasiw, D., Anna, L. J. & Rajaseelan, E. (2010). Acta Cryst. E66, m1114.
Nichol, G. S., Walton, D. P., Anna, L. J. & Rajaseelan, E. (2012). Acta Cryst. E68, m158–m159.
Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249–259.
Rigaku OD (2024). CrysAlis PRO. Rigaku Oxford Diffraction, Yarnton, England.
Rood, J., Subedi, C. B., Risell, J. P., Astashkin, A. V. & Rajaseelan, E. (2021). IUCrData, 6, x210597.
Rovis, T. & Nolan, S. (2013). Synlett, 24, 1188–1189.
Ruff, A., Kirby, C., Chan, B. C. & O’Connor, A. R. (2016). Organometallics, 35, 327–335.
Rushlow, J., Astashkin, A. V., Albert, D. R. & Rajaseelan, E. (2021). IUCrData, 6, x210811.
Sheldrick, G. M. (2015a). Acta Cryst. A71, 3–8.
Sheldrick, G. M. (2015b). Acta Cryst. C71, 3–8.
Wang, H. M. J. & Lin, I. J. B. (1998). Organometallics, 17, 972–975.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.
Zuo, W., Tauer, S., Prokopchuk, D. E. & Morris, R. H. (2014). Organometallics, 33, 5791–5801.
