Tetra­ethyl­ammonium bromidotricar­bonyl­[3,5,7-tribromo­tropolonato(1–)-κ2O,O′]rhenate(I)

Schutte, M.; Visser, H.G.; Steyl, G.

doi:10.1107/S1600536807053457

Tetraethylammonium bromidotricarbonyl[3,5,7-tribromotropolonato(1–)-κ²O,O′]rhenate(I)

In the salt (C₈H₂₀N)[ReBr(C₇H₂Br₃O₂)(CO)₃], the bromidotricarbonyl(tribromotropolonato)rhenate(I) anion interacts with adjacent anions through intermolecular bromido–bromido interactions [3.2675 (5)–3.4962 (4) Å]. The Re^I atom shows octahedral coordination. The crystal structure also involves C—H

O and C—H

Br interactions.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807053457/ng2352sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807053457/ng2352Isup2.hkl Contains datablock I

CCDC reference: 672776

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.017
wR factor = 0.037
Data-to-parameter ratio = 19.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br3    ..  Br7     ..       3.27 Ang.

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Re     -   C9      ..       5.50 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Re     -   C10     ..       7.83 su
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br5     ..       3.50 Ang.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

The title compound, (I), is presented as an example of a fac-Re^I(CO)₃ fragment containing the highly substituted 3,5,7-tribromotropolonato moiety, see Figure 1. These rhenium systems are commonly employed in catalysis [Merlau et al., 2001; Abou-Hamdan et al., 1998], sensing devices [Keefe et al., 2003; Mines et al., 2002] and building blocks in self-assembled metallomacrocycles [Sun & Lees, 2002]. A closely related derivative of 3-hydroxy-1,2,4-benzotriazine-4-one [Brasey et al., 2004] have been reported.

The title complex crystallizes in the asymmetric unit with two independent ionic fragmets. The effect of the small bite angle of the tribromotropolonato moiety can be observed from the slightly distorted octahedral geometry around the Re^I metal centre, see Table 1.

An interesting observation in the title complex is the effect of weak intermolecular hydrogen bonding contacts between the cationic [NEt₄]⁺ and anionic [ReBr(CO)₃TropBr₃]^- moieties, see Table 2. This solid state ordering is further enhanced through Br..Br interactions between pairs of the bromonated tropolonato moieties, Br3..Br7 [x, 1 + y, z] 3.2675 (5)/%A 168.4 (1)/% and Br7..Br3 [x, -1 + y, z] 3.2675 (5)/%A 166.2 (1)/%, respectively. The bromido ligand on the metal centre is also involved in Br..Br interactions with the brominated tropolonato ligand, Br5..Br1 [2 - x, 1 - y, 1 - z] 3.4962 (4)/%A 165.1 (1)/%.

Related literature top

For general background, see: Merlau et al. (2001); Abou-Hamdan et al. (1998); Keefe et al. (2003); Mines et al. (2002); Sun & Lees (2002). For related structures of diketonato complexes, see: Brasey et al. (2004); Crous et al. (2005); Roodt et al. (2003).

Experimental top

The title complex was synthesized from the literature procedure [Brasey et al., 2004].

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2006); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top

Fig. 1. : Representation of the title compound (I), showing the numbering scheme and displacement ellipsoids (50% probability). Hydrogen atoms omitted for clarity.

Tetraethylammonium bromidotricarbonyl[3,5,7-tribromotropolonato(1-)- κ²O,O']rhenate(I) top

Crystal data top

(C₈H₂₀N)[ReBr(C₇H₂Br₃O₂)(CO)₃]	Z = 2
M_r = 838.21	F(000) = 784
Triclinic, P1	D_x = 2.337 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.9520 (3) Å	Cell parameters from 7112 reflections
b = 10.0667 (3) Å	θ = 2.5–28.3°
c = 15.3855 (7) Å	µ = 11.84 mm⁻¹
α = 108.391 (2)°	T = 100 K
β = 92.198 (2)°	Cuboid, red
γ = 112.888 (1)°	0.29 × 0.11 × 0.06 mm
V = 1191.34 (8) Å³

Data collection top

Bruker APEXII area-detector diffractometer	5202 independent reflections
Radiation source: fine-focus sealed tube	4815 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
Detector resolution: 512 pixels mm^-1	θ_max = 27.0°, θ_min = 2.3°
ϕ and ω scans	h = −11→11
Absorption correction: multi-scan (SADABS; Bruker, 1998)	k = −12→12
T_min = 0.242, T_max = 0.481	l = −19→19
39168 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.017	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.037	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.0118P)² + 1.3206P] where P = (F_o² + 2F_c²)/3
5202 reflections	(Δ/σ)_max = 0.001
262 parameters	Δρ_max = 1.07 e Å⁻³
0 restraints	Δρ_min = −0.94 e Å⁻³

Crystal data top

(C₈H₂₀N)[ReBr(C₇H₂Br₃O₂)(CO)₃]	γ = 112.888 (1)°
M_r = 838.21	V = 1191.34 (8) Å³
Triclinic, P1	Z = 2
a = 8.9520 (3) Å	Mo Kα radiation
b = 10.0667 (3) Å	µ = 11.84 mm⁻¹
c = 15.3855 (7) Å	T = 100 K
α = 108.391 (2)°	0.29 × 0.11 × 0.06 mm
β = 92.198 (2)°

Data collection top

Bruker APEXII area-detector diffractometer	5202 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 1998)	4815 reflections with I > 2σ(I)
T_min = 0.242, T_max = 0.481	R_int = 0.037
39168 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.017	0 restraints
wR(F²) = 0.037	H-atom parameters constrained
S = 1.05	Δρ_max = 1.07 e Å⁻³
5202 reflections	Δρ_min = −0.94 e Å⁻³
262 parameters

Special details top

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

	x	y	z	U_iso*/U_eq
Re	0.532795 (13)	0.457269 (11)	0.769936 (7)	0.01223 (4)
Br1	0.83966 (3)	0.63718 (3)	0.855160 (18)	0.01689 (6)
Br7	0.72937 (5)	0.08570 (3)	0.56481 (2)	0.03019 (8)
O1	0.6335 (2)	0.3195 (2)	0.67748 (12)	0.0150 (4)
O2	0.6044 (2)	0.5569 (2)	0.66630 (12)	0.0136 (4)
C1	0.6785 (3)	0.3535 (3)	0.60665 (17)	0.0124 (5)
C2	0.6665 (3)	0.4926 (3)	0.60184 (17)	0.0124 (5)
O9	0.4074 (2)	0.6863 (2)	0.88511 (14)	0.0226 (4)
O8	0.1777 (2)	0.2494 (2)	0.66949 (14)	0.0259 (5)
O10	0.4645 (3)	0.3058 (2)	0.91674 (14)	0.0283 (5)
C3	0.7218 (3)	0.5592 (3)	0.53385 (18)	0.0136 (5)
C7	0.7331 (3)	0.2587 (3)	0.53904 (18)	0.0148 (5)
C9	0.4556 (3)	0.5991 (3)	0.84268 (18)	0.0162 (6)
C4	0.7840 (3)	0.5125 (3)	0.45567 (17)	0.0144 (5)
H4	0.8115	0.5777	0.4217	0.017*
C10	0.4905 (3)	0.3636 (3)	0.86116 (19)	0.0175 (6)
C8	0.3129 (3)	0.3267 (3)	0.70577 (18)	0.0164 (6)
C6	0.7882 (3)	0.2677 (3)	0.45755 (18)	0.0155 (5)
H6	0.8130	0.1871	0.4233	0.019*
C5	0.8111 (3)	0.3809 (3)	0.42055 (17)	0.0142 (5)
Br5	0.90032 (3)	0.35922 (3)	0.308775 (18)	0.01785 (6)
Br3	0.70316 (4)	0.74797 (3)	0.554539 (18)	0.02090 (7)
N1	0.1588 (3)	0.8844 (2)	0.13098 (15)	0.0137 (4)
C13	0.2088 (3)	0.8280 (3)	0.03798 (18)	0.0151 (5)
H13A	0.2937	0.7940	0.0474	0.018*
H13B	0.1142	0.7387	−0.0039	0.018*
C11	0.3016 (3)	1.0234 (3)	0.19990 (19)	0.0202 (6)
H11A	0.3313	1.1077	0.1768	0.024*
H11B	0.2648	1.0547	0.2583	0.024*
C12	0.4542 (4)	0.9999 (4)	0.2193 (2)	0.0267 (7)
H12A	0.5376	1.0939	0.2636	0.040*
H12B	0.4944	0.9720	0.1624	0.040*
H12C	0.4278	0.9189	0.2442	0.040*
C17	0.0210 (3)	0.9313 (3)	0.11604 (18)	0.0161 (6)
H17A	−0.0681	0.8443	0.0689	0.019*
H17B	0.0618	1.0145	0.0919	0.019*
C16	−0.0599 (3)	0.6199 (3)	0.1175 (2)	0.0205 (6)
H16A	−0.0858	0.5435	0.1461	0.031*
H16B	−0.0524	0.5752	0.0537	0.031*
H16C	−0.1451	0.6558	0.1201	0.031*
C15	0.1032 (3)	0.7543 (3)	0.16911 (19)	0.0185 (6)
H15A	0.1875	0.7159	0.1674	0.022*
H15B	0.0949	0.7961	0.2339	0.022*
C18	−0.0482 (4)	0.9838 (3)	0.20244 (19)	0.0215 (6)
H18A	−0.1343	1.0112	0.1868	0.032*
H18B	0.0381	1.0720	0.2491	0.032*
H18C	−0.0920	0.9015	0.2261	0.032*
C14	0.2724 (4)	0.9454 (3)	−0.00897 (19)	0.0208 (6)
H14A	0.3007	0.8996	−0.0670	0.031*
H14B	0.3684	1.0331	0.0308	0.031*
H14C	0.1884	0.9778	−0.0206	0.031*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Re	0.01471 (6)	0.01303 (6)	0.00992 (6)	0.00557 (4)	0.00251 (4)	0.00571 (4)
Br1	0.01523 (13)	0.01916 (13)	0.01356 (13)	0.00593 (11)	0.00087 (10)	0.00433 (11)
Br7	0.0631 (2)	0.02116 (15)	0.01990 (15)	0.02841 (16)	0.01035 (15)	0.01089 (12)
O1	0.0228 (10)	0.0132 (9)	0.0120 (9)	0.0087 (8)	0.0028 (8)	0.0069 (8)
O2	0.0185 (10)	0.0135 (9)	0.0128 (9)	0.0088 (8)	0.0046 (8)	0.0067 (7)
C1	0.0129 (13)	0.0099 (12)	0.0122 (13)	0.0029 (10)	−0.0015 (10)	0.0041 (10)
C2	0.0116 (13)	0.0105 (12)	0.0118 (13)	0.0027 (10)	−0.0028 (10)	0.0028 (10)
O9	0.0237 (11)	0.0221 (10)	0.0227 (11)	0.0113 (9)	0.0061 (9)	0.0066 (9)
O8	0.0210 (12)	0.0282 (11)	0.0203 (11)	−0.0006 (10)	−0.0023 (9)	0.0131 (9)
O10	0.0381 (13)	0.0338 (12)	0.0223 (11)	0.0163 (11)	0.0096 (10)	0.0201 (10)
C3	0.0175 (14)	0.0092 (12)	0.0138 (13)	0.0065 (11)	−0.0003 (11)	0.0031 (10)
C7	0.0188 (14)	0.0102 (12)	0.0162 (14)	0.0065 (11)	−0.0002 (11)	0.0056 (11)
C9	0.0159 (14)	0.0201 (14)	0.0135 (13)	0.0062 (12)	0.0022 (11)	0.0092 (11)
C4	0.0167 (14)	0.0145 (13)	0.0102 (13)	0.0037 (11)	0.0006 (10)	0.0058 (11)
C10	0.0175 (14)	0.0182 (14)	0.0163 (14)	0.0086 (12)	0.0021 (11)	0.0045 (12)
C8	0.0212 (15)	0.0183 (14)	0.0119 (13)	0.0058 (12)	0.0044 (11)	0.0111 (11)
C6	0.0174 (14)	0.0145 (13)	0.0132 (13)	0.0085 (11)	0.0001 (11)	0.0015 (11)
C5	0.0137 (13)	0.0186 (13)	0.0080 (12)	0.0055 (11)	0.0015 (10)	0.0036 (10)
Br5	0.02020 (14)	0.02090 (14)	0.01201 (13)	0.00902 (12)	0.00518 (11)	0.00470 (11)
Br3	0.04105 (18)	0.01303 (13)	0.01313 (13)	0.01459 (13)	0.00591 (12)	0.00633 (11)
N1	0.0157 (11)	0.0131 (11)	0.0106 (11)	0.0054 (9)	−0.0005 (9)	0.0034 (9)
C13	0.0171 (14)	0.0169 (13)	0.0113 (13)	0.0084 (11)	0.0024 (11)	0.0037 (11)
C11	0.0202 (15)	0.0169 (14)	0.0129 (14)	0.0014 (12)	−0.0006 (11)	0.0007 (11)
C12	0.0192 (16)	0.0290 (16)	0.0213 (16)	0.0021 (13)	−0.0026 (12)	0.0068 (13)
C17	0.0212 (14)	0.0151 (13)	0.0151 (14)	0.0104 (12)	0.0045 (11)	0.0060 (11)
C16	0.0194 (15)	0.0137 (13)	0.0277 (16)	0.0056 (12)	0.0065 (12)	0.0080 (12)
C15	0.0222 (15)	0.0177 (14)	0.0176 (14)	0.0080 (12)	0.0028 (12)	0.0096 (12)
C18	0.0271 (16)	0.0228 (15)	0.0205 (15)	0.0138 (13)	0.0102 (12)	0.0104 (12)
C14	0.0238 (16)	0.0256 (15)	0.0181 (15)	0.0133 (13)	0.0091 (12)	0.0099 (12)

Geometric parameters (Å, º) top

Re—C9	1.894 (3)	N1—C15	1.519 (3)
Re—C8	1.897 (3)	C13—C14	1.513 (4)
Re—C10	1.898 (3)	C13—H13A	0.9700
Re—O2	2.1322 (17)	C13—H13B	0.9700
Re—O1	2.1411 (18)	C11—C12	1.508 (4)
Re—Br1	2.6270 (3)	C11—H11A	0.9700
Br7—C7	1.893 (2)	C11—H11B	0.9700
O1—C1	1.276 (3)	C12—H12A	0.9600
O2—C2	1.276 (3)	C12—H12B	0.9600
C1—C7	1.416 (4)	C12—H12C	0.9600
C1—C2	1.470 (3)	C17—C18	1.518 (4)
C2—C3	1.419 (4)	C17—H17A	0.9700
O9—C9	1.156 (3)	C17—H17B	0.9700
O8—C8	1.150 (3)	C16—C15	1.513 (4)
O10—C10	1.161 (3)	C16—H16A	0.9600
C3—C4	1.370 (4)	C16—H16B	0.9600
C3—Br3	1.900 (2)	C16—H16C	0.9600
C7—C6	1.381 (4)	C15—H15A	0.9700
C4—C5	1.383 (4)	C15—H15B	0.9700
C4—H4	0.9300	C18—H18A	0.9600
C6—C5	1.379 (4)	C18—H18B	0.9600
C6—H6	0.9300	C18—H18C	0.9600
C5—Br5	1.909 (3)	C14—H14A	0.9600
N1—C11	1.511 (3)	C14—H14B	0.9600
N1—C17	1.515 (3)	C14—H14C	0.9600
N1—C13	1.518 (3)

C9—Re—C8	88.62 (12)	C14—C13—H13A	108.4
C9—Re—C10	86.86 (11)	N1—C13—H13A	108.4
C8—Re—C10	88.99 (11)	C14—C13—H13B	108.4
C9—Re—O2	98.38 (9)	N1—C13—H13B	108.4
C8—Re—O2	95.05 (9)	H13A—C13—H13B	107.5
C10—Re—O2	173.44 (9)	C12—C11—N1	115.6 (2)
C9—Re—O1	171.81 (9)	C12—C11—H11A	108.4
C8—Re—O1	93.43 (10)	N1—C11—H11A	108.4
C10—Re—O1	101.08 (9)	C12—C11—H11B	108.4
O2—Re—O1	73.56 (6)	N1—C11—H11B	108.4
C9—Re—Br1	92.28 (8)	H11A—C11—H11B	107.4
C8—Re—Br1	178.69 (8)	C11—C12—H12A	109.5
C10—Re—Br1	92.00 (8)	C11—C12—H12B	109.5
O2—Re—Br1	83.89 (5)	H12A—C12—H12B	109.5
O1—Re—Br1	85.55 (5)	C11—C12—H12C	109.5
C1—O1—Re	117.78 (15)	H12A—C12—H12C	109.5
C2—O2—Re	118.07 (15)	H12B—C12—H12C	109.5
O1—C1—C7	120.2 (2)	N1—C17—C18	115.0 (2)
O1—C1—C2	115.1 (2)	N1—C17—H17A	108.5
C7—C1—C2	124.7 (2)	C18—C17—H17A	108.5
O2—C2—C3	119.7 (2)	N1—C17—H17B	108.5
O2—C2—C1	115.3 (2)	C18—C17—H17B	108.5
C3—C2—C1	125.0 (2)	H17A—C17—H17B	107.5
C4—C3—C2	132.3 (2)	C15—C16—H16A	109.5
C4—C3—Br3	113.97 (19)	C15—C16—H16B	109.5
C2—C3—Br3	113.70 (18)	H16A—C16—H16B	109.5
C6—C7—C1	132.4 (2)	C15—C16—H16C	109.5
C6—C7—Br7	113.58 (19)	H16A—C16—H16C	109.5
C1—C7—Br7	114.01 (19)	H16B—C16—H16C	109.5
O9—C9—Re	178.3 (2)	C16—C15—N1	114.9 (2)
C3—C4—C5	128.5 (2)	C16—C15—H15A	108.5
C3—C4—H4	115.8	N1—C15—H15A	108.5
C5—C4—H4	115.8	C16—C15—H15B	108.5
O10—C10—Re	179.8 (2)	N1—C15—H15B	108.5
O8—C8—Re	177.7 (2)	H15A—C15—H15B	107.5
C5—C6—C7	128.3 (2)	C17—C18—H18A	109.5
C5—C6—H6	115.9	C17—C18—H18B	109.5
C7—C6—H6	115.9	H18A—C18—H18B	109.5
C6—C5—C4	128.5 (2)	C17—C18—H18C	109.5
C6—C5—Br5	116.31 (19)	H18A—C18—H18C	109.5
C4—C5—Br5	115.13 (19)	H18B—C18—H18C	109.5
C11—N1—C17	108.3 (2)	C13—C14—H14A	109.5
C11—N1—C13	111.1 (2)	C13—C14—H14B	109.5
C17—N1—C13	108.73 (19)	H14A—C14—H14B	109.5
C11—N1—C15	109.1 (2)	C13—C14—H14C	109.5
C17—N1—C15	111.3 (2)	H14A—C14—H14C	109.5
C13—N1—C15	108.26 (19)	H14B—C14—H14C	109.5
C14—C13—N1	115.4 (2)

C8—Re—O1—C1	91.20 (19)	O1—C1—C7—Br7	0.4 (3)
C10—Re—O1—C1	−179.16 (19)	C2—C1—C7—Br7	−178.69 (19)
O2—Re—O1—C1	−3.06 (17)	C2—C3—C4—C5	−0.2 (5)
Br1—Re—O1—C1	−87.99 (17)	Br3—C3—C4—C5	−179.2 (2)
C9—Re—O2—C2	179.53 (18)	C1—C7—C6—C5	2.7 (5)
C8—Re—O2—C2	−91.12 (19)	Br7—C7—C6—C5	−177.6 (2)
O1—Re—O2—C2	0.97 (17)	C7—C6—C5—C4	−0.3 (5)
Br1—Re—O2—C2	88.11 (17)	C7—C6—C5—Br5	176.9 (2)
Re—O1—C1—C7	−174.73 (18)	C3—C4—C5—C6	−2.7 (5)
Re—O1—C1—C2	4.5 (3)	C3—C4—C5—Br5	180.0 (2)
Re—O2—C2—C3	−177.45 (18)	C11—N1—C13—C14	−58.5 (3)
Re—O2—C2—C1	0.9 (3)	C17—N1—C13—C14	60.6 (3)
O1—C1—C2—O2	−3.6 (3)	C15—N1—C13—C14	−178.4 (2)
C7—C1—C2—O2	175.6 (2)	C17—N1—C11—C12	−176.8 (2)
O1—C1—C2—C3	174.7 (2)	C13—N1—C11—C12	−57.5 (3)
C7—C1—C2—C3	−6.1 (4)	C15—N1—C11—C12	61.8 (3)
O2—C2—C3—C4	−176.0 (3)	C11—N1—C17—C18	−61.8 (3)
C1—C2—C3—C4	5.8 (5)	C13—N1—C17—C18	177.3 (2)
O2—C2—C3—Br3	3.0 (3)	C15—N1—C17—C18	58.2 (3)
C1—C2—C3—Br3	−175.16 (19)	C11—N1—C15—C16	168.0 (2)
O1—C1—C7—C6	−179.8 (3)	C17—N1—C15—C16	48.5 (3)
C2—C1—C7—C6	1.1 (5)	C13—N1—C15—C16	−70.9 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C18—H18C···O8ⁱ	0.96	2.49	3.423 (3)	164
C4—H4···O8ⁱⁱ	0.93	2.54	3.449 (3)	167
C11—H11B···Br3ⁱⁱⁱ	0.97	2.86	3.765 (3)	155

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+2, −z+1.

Experimental details

Crystal data
Chemical formula	(C₈H₂₀N)[ReBr(C₇H₂Br₃O₂)(CO)₃]
M_r	838.21
Crystal system, space group	Triclinic, P1
Temperature (K)	100
a, b, c (Å)	8.9520 (3), 10.0667 (3), 15.3855 (7)
α, β, γ (°)	108.391 (2), 92.198 (2), 112.888 (1)
V (Å³)	1191.34 (8)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	11.84
Crystal size (mm)	0.29 × 0.11 × 0.06

Data collection
Diffractometer	Bruker APEXII area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 1998)
T_min, T_max	0.242, 0.481
No. of measured, independent and observed [I > 2σ(I)] reflections	39168, 5202, 4815
R_int	0.037
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.017, 0.037, 1.05
No. of reflections	5202
No. of parameters	262
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.07, −0.94

Computer programs: APEX2 (Bruker, 2005), SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), DIAMOND (Brandenburg & Putz, 2006).

Selected torsion angles (º) top

O1—C1—C2—O2

−3.6 (3)