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The title compound, [Ru(C12H7Br2N2)2(CO)2], possesses a distorted octa­hedral environment about the Ru atom, with two cyclo­metallated 4,4'-dibromo­azobenzene ligands and two mutually cis carbonyl ligands. The donor atoms are arranged such that the N atoms are respectively trans to a carbonyl ligand and an aryl C atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805041322/cf6478sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805041322/cf6478Isup2.hkl
Contains datablock I

CCDC reference: 296733

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.031
  • wR factor = 0.031
  • Data-to-parameter ratio = 13.0

checkCIF/PLATON results

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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 - C2 .. 7.04 su
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru1 - C2 .. 9.55 su PLAT431_ALERT_2_C Short Inter HL..A Contact Br12 .. O2 .. 3.36 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
Alert level G
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Comment top

The title compound, (I), has been prepared as a minor product of the reaction of Ru3(CO)12 and 4,4'-dibromoazobenzene in refluxing n-octane; the major product is the cluster complex Ru33-NC6H4Br)2(CO)9 (Willis et al., 2005). Two strong ν(CO) absorptions at 2039 and 1991 cm−1 in the IR spectrum of (I) are consistent with the presence of two mutually cis carbonyl groups. The crystal structure was investigated to ascertain the relative dispositions of the remaining C and N donor atoms of the two cyclometallated 4,4'-dibromoazobenzene ligands.

Complex (I) possesses a distorted octahedral coordination of the Ru atom and the X-ray study confirms the cis-disposed carbonyl ligands (Fig. 1). One N atom is trans to an aryl C, while the other N atom is trans to a carbonyl ligand, with the other aryl C trans to the remaining carbonyl ligand.

For ruthenium complexes of this type, i.e. with cis monodentate ligands and two N,C-cyclometallated ligands, three different arrangements of the cyclometallated donor atoms are possible. Compound (I) and the analogue containing azobenzene residues, Ru(C6H4NNPh)2(CO)2 (II) (Bruce et al., 1987), adopt the same configuration; the only difference in Ru-containing bond lengths between the two structures is the Ru—N bond trans to the carbonyl ligand [2.135 (3) Å in (II) and 2.103 (6) Å in (I)].

Experimental top

Ru3(CO)12 (200 mg, 0.31 mmol) was added to a solution of 4,4'-dibromoazobenzene (210 mg, 0.62 mmol) in n-octane (30 ml), and the mixture heated at reflux for 4 h. The resulting brown solution was taken to dryness on a rotary evaporator, and the residue dissolved in a minimum of CH2Cl2 (ca 3 ml) and applied to preparative thin-layer chromatography plates. Elution with CH2Cl2/petrol ether (1:9 v/v) gave four bands and a heavy baseline: band 1 was yellow (RF =)/4; band 2 was orange (RF = 0.52); band 3 was yellow (RF = 0.21); band 4 (RF = 0.10) was yellow. The contents of band 3 were identified as Ru(CO)2(C12H7Br2N2)2, (I) (10 mg, 4%). IR (CH2Cl2): ν(CO) 2039 s, 1991 s cm−1. Crystals were obtained by liquid diffusion of methanol into a dichloromethane solution.

Refinement top

H atoms were included at idealized positions and made to ride on their parent atoms, with C—H = 1.00 Å and Uiso(H) = 1.2Ueq(C).

Computing details top

Data collection: COLLECT (Nonius, 1997); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEPII (Johnson, 1976) in TEXSAN (Molecular Structure Corporation, 1997); software used to prepare material for publication: CRYSTALS.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 30% probability displacement ellipsoids. H atoms have been omitted for clarity.
(OC-6–32)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II) top
Crystal data top
[Ru(C12H7Br2N2)2(CO)2]Z = 2
Mr = 835.11F(000) = 796
Triclinic, P1Dx = 2.065 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.7137 (4) ÅCell parameters from 28902 reflections
b = 11.5618 (4) Åθ = 3–27°
c = 11.7896 (5) ŵ = 6.57 mm1
α = 78.7678 (19)°T = 200 K
β = 73.2924 (18)°Block, red
γ = 75.651 (2)°0.45 × 0.31 × 0.26 mm
V = 1343.03 (9) Å3
Data collection top
Nonius KappaCCD
diffractometer
4348 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.05
ϕ and ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: integration
Gaussian (Coppens, 1970) implemented in maXus (Mackay et al., 2000)
h = 1313
Tmin = 0.171, Tmax = 0.295k = 1414
28902 measured reflectionsl = 1515
6138 independent reflections
Refinement top
Refinement on F0 restraints
R[F2 > 2σ(F2)] = 0.031 w = [1-(Fo-Fc)2/36σ2(F)]2/[3.3T0(x)-2.25T1(x) + 2.27T2(x)]
where Ti are Chebychev polynomials and x = Fc/Fmax (Prince, 1982; Watkin, 1994)
wR(F2) = 0.031(Δ/σ)max = 0.001
S = 1.16Δρmax = 0.58 e Å3
4348 reflectionsΔρmin = 1.19 e Å3
334 parameters
Crystal data top
[Ru(C12H7Br2N2)2(CO)2]γ = 75.651 (2)°
Mr = 835.11V = 1343.03 (9) Å3
Triclinic, P1Z = 2
a = 10.7137 (4) ÅMo Kα radiation
b = 11.5618 (4) ŵ = 6.57 mm1
c = 11.7896 (5) ÅT = 200 K
α = 78.7678 (19)°0.45 × 0.31 × 0.26 mm
β = 73.2924 (18)°
Data collection top
Nonius KappaCCD
diffractometer
6138 independent reflections
Absorption correction: integration
Gaussian (Coppens, 1970) implemented in maXus (Mackay et al., 2000)
4348 reflections with I > 3σ(I)
Tmin = 0.171, Tmax = 0.295Rint = 0.05
28902 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.031334 parameters
wR(F2) = 0.0310 restraints
S = 1.16Δρmax = 0.58 e Å3
4348 reflectionsΔρmin = 1.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ru10.67742 (3)0.31200 (3)0.68806 (2)0.0307
Br110.94256 (4)0.17701 (4)0.89028 (4)0.0468
Br120.84081 (6)0.93605 (4)0.49733 (4)0.0637
Br210.41773 (6)0.08671 (5)0.67631 (4)0.0687
Br220.83628 (5)0.57873 (4)1.14751 (5)0.0588
O10.4507 (3)0.5171 (3)0.6302 (3)0.0635
O20.7609 (3)0.2375 (3)0.4407 (2)0.0501
N110.8393 (3)0.4043 (3)0.6639 (2)0.0337
N120.9397 (3)0.3465 (3)0.7044 (3)0.0359
N210.6066 (3)0.3237 (3)0.8751 (2)0.0323
N220.5288 (3)0.2561 (3)0.9385 (3)0.0351
C10.5371 (4)0.4433 (4)0.6502 (3)0.0405
C20.7322 (4)0.2680 (3)0.5334 (3)0.0373
C1110.9338 (3)0.2256 (3)0.7496 (3)0.0338
C1120.8273 (3)0.1779 (3)0.7438 (3)0.0315
C1130.8321 (3)0.0557 (3)0.7856 (3)0.0350
C1140.9377 (4)0.0108 (3)0.8316 (3)0.0358
C1151.0397 (4)0.0377 (4)0.8395 (3)0.0399
C1161.0391 (4)0.1576 (4)0.7969 (3)0.0403
C1210.8457 (4)0.5282 (3)0.6187 (3)0.0342
C1220.7731 (4)0.5905 (4)0.5378 (3)0.0412
C1230.7720 (4)0.7121 (4)0.4991 (4)0.0475
C1240.8441 (4)0.7693 (4)0.5424 (4)0.0462
C1250.9193 (4)0.7076 (4)0.6209 (4)0.0458
C1260.9204 (4)0.5865 (4)0.6599 (3)0.0426
C2110.4933 (3)0.1876 (3)0.8720 (3)0.0333
C2120.5495 (3)0.1959 (3)0.7471 (3)0.0341
C2130.5191 (4)0.1146 (4)0.6888 (3)0.0401
C2140.4400 (4)0.0328 (4)0.7542 (4)0.0428
C2150.3811 (4)0.0311 (4)0.8764 (4)0.0435
C2160.4087 (4)0.1102 (4)0.9350 (3)0.0394
C2210.6547 (3)0.3861 (3)0.9430 (3)0.0331
C2220.6753 (4)0.5018 (3)0.8983 (3)0.0361
C2230.7273 (4)0.5607 (3)0.9595 (3)0.0386
C2240.7586 (4)0.5019 (3)1.0650 (3)0.0400
C2250.7350 (4)0.3873 (4)1.1122 (4)0.0423
C2260.6832 (4)0.3289 (3)1.0502 (3)0.0393
H11310.76010.01640.78240.0423*
H11511.11270.01300.87540.0487*
H11611.11250.19520.79980.0500*
H12210.72140.54790.50710.0493*
H12310.71970.75760.44070.0562*
H12510.97280.75010.64960.0561*
H12610.97430.54110.71710.0522*
H21310.55430.11580.60040.0500*
H21510.32090.02580.92000.0535*
H21610.36790.11181.02250.0476*
H22210.65250.54260.82170.0424*
H22310.74210.64440.92830.0461*
H22510.75510.34751.19000.0525*
H22610.66640.24601.08240.0479*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.03043 (14)0.03521 (15)0.02729 (13)0.00611 (11)0.00828 (10)0.00553 (10)
Br110.0491 (2)0.0380 (2)0.0526 (2)0.00548 (17)0.01661 (18)0.00276 (17)
Br120.0886 (4)0.0387 (2)0.0557 (3)0.0156 (2)0.0047 (2)0.00408 (19)
Br210.0888 (4)0.0820 (3)0.0547 (3)0.0485 (3)0.0186 (3)0.0141 (2)
Br220.0705 (3)0.0554 (3)0.0684 (3)0.0179 (2)0.0367 (2)0.0146 (2)
O10.0559 (19)0.071 (2)0.0485 (17)0.0155 (17)0.0164 (15)0.0036 (15)
O20.0621 (18)0.0567 (17)0.0339 (14)0.0135 (14)0.0075 (13)0.0166 (13)
N110.0353 (15)0.0363 (15)0.0296 (14)0.0070 (12)0.0062 (12)0.0075 (12)
N120.0339 (15)0.0395 (16)0.0355 (15)0.0078 (12)0.0079 (12)0.0083 (12)
N210.0311 (14)0.0351 (15)0.0307 (14)0.0036 (12)0.0082 (11)0.0080 (12)
N220.0328 (15)0.0390 (16)0.0329 (15)0.0055 (12)0.0066 (12)0.0082 (12)
C10.043 (2)0.047 (2)0.0299 (17)0.0056 (17)0.0098 (15)0.0053 (15)
C20.0350 (18)0.0347 (18)0.042 (2)0.0094 (14)0.0097 (15)0.0002 (15)
C1110.0330 (17)0.0371 (18)0.0312 (17)0.0064 (14)0.0065 (14)0.0074 (14)
C1120.0293 (16)0.0395 (18)0.0271 (16)0.0064 (14)0.0063 (13)0.0095 (14)
C1130.0358 (19)0.0382 (19)0.0317 (17)0.0069 (15)0.0092 (14)0.0060 (14)
C1140.0377 (19)0.0353 (18)0.0321 (17)0.0053 (15)0.0078 (14)0.0033 (14)
C1150.0340 (18)0.045 (2)0.042 (2)0.0051 (15)0.0140 (15)0.0074 (16)
C1160.0354 (19)0.045 (2)0.044 (2)0.0088 (16)0.0137 (16)0.0090 (16)
C1210.0375 (18)0.0340 (17)0.0305 (17)0.0090 (14)0.0048 (14)0.0063 (13)
C1220.045 (2)0.045 (2)0.0338 (18)0.0110 (17)0.0098 (16)0.0017 (16)
C1230.055 (2)0.045 (2)0.041 (2)0.0112 (18)0.0144 (18)0.0037 (17)
C1240.054 (2)0.041 (2)0.039 (2)0.0109 (18)0.0006 (17)0.0079 (16)
C1250.051 (2)0.044 (2)0.045 (2)0.0153 (18)0.0082 (18)0.0118 (17)
C1260.047 (2)0.044 (2)0.040 (2)0.0140 (17)0.0123 (17)0.0035 (16)
C2110.0283 (16)0.0382 (18)0.0338 (17)0.0047 (14)0.0094 (13)0.0059 (14)
C2120.0308 (17)0.0383 (18)0.0333 (17)0.0039 (14)0.0105 (14)0.0054 (14)
C2130.0370 (19)0.052 (2)0.0357 (18)0.0120 (17)0.0116 (15)0.0094 (16)
C2140.041 (2)0.054 (2)0.042 (2)0.0162 (17)0.0153 (16)0.0095 (17)
C2150.0370 (19)0.051 (2)0.045 (2)0.0167 (17)0.0128 (16)0.0007 (17)
C2160.0322 (18)0.051 (2)0.0357 (18)0.0101 (16)0.0079 (15)0.0067 (16)
C2210.0297 (16)0.0370 (18)0.0327 (17)0.0033 (14)0.0056 (14)0.0126 (14)
C2220.0368 (18)0.0374 (18)0.0319 (17)0.0027 (14)0.0078 (14)0.0069 (14)
C2230.0397 (19)0.0372 (19)0.0383 (19)0.0076 (15)0.0058 (15)0.0102 (15)
C2240.0375 (19)0.042 (2)0.044 (2)0.0056 (15)0.0123 (16)0.0141 (16)
C2250.048 (2)0.044 (2)0.0392 (19)0.0048 (17)0.0192 (17)0.0093 (16)
C2260.047 (2)0.0372 (18)0.0356 (18)0.0077 (16)0.0133 (16)0.0063 (15)
Geometric parameters (Å, º) top
Ru1—N112.178 (3)C121—C1261.397 (5)
Ru1—N212.135 (3)C122—C1231.389 (6)
Ru1—C11.938 (4)C122—H12211.000
Ru1—C21.877 (4)C123—C1241.380 (6)
Ru1—C1122.096 (3)C123—H12311.000
Ru1—C2122.040 (4)C124—C1251.380 (6)
Br11—C1141.905 (4)C125—C1261.384 (6)
Br12—C1241.892 (4)C125—H12511.000
Br21—C2141.896 (4)C126—H12611.000
Br22—C2241.897 (4)C211—C2121.416 (5)
O1—C11.138 (5)C211—C2161.390 (5)
O2—C21.148 (5)C212—C2131.412 (5)
N11—N121.283 (4)C213—C2141.394 (5)
N11—C1211.439 (5)C213—H21311.000
N12—C1111.406 (5)C214—C2151.395 (6)
N21—N221.265 (4)C215—C2161.378 (5)
N21—C2211.440 (4)C215—H21511.000
N22—C2111.396 (5)C216—H21611.000
C111—C1121.408 (5)C221—C2221.386 (5)
C111—C1161.397 (5)C221—C2261.388 (5)
C112—C1131.396 (5)C222—C2231.382 (5)
C113—C1141.387 (5)C222—H22211.000
C113—H11311.000C223—C2241.384 (5)
C114—C1151.379 (5)C223—H22311.000
C115—C1161.378 (6)C224—C2251.388 (6)
C115—H11511.000C225—C2261.381 (5)
C116—H11611.000C225—H22511.000
C121—C1221.384 (5)C226—H22611.000
Br12···O2i3.357 (3)N12···C123v3.330 (5)
Br21···O2ii3.566 (4)N12···C124v3.425 (5)
O1···O1iii3.016 (7)N22···C223iv3.111 (4)
O1···C1iii3.217 (5)C111···C124v3.577 (5)
O1···O2iii3.296 (4)C215···C216vi3.511 (6)
O1···C225iv3.339 (5)C216···C216vi3.225 (8)
O1···C2iii3.410 (5)C221···C222iv3.543 (4)
O2···C125v3.484 (6)
N11—Ru1—N2194.09 (11)C122—C123—C124119.1 (4)
N11—Ru1—C1102.07 (14)C122—C123—H1231120.427
N21—Ru1—C192.61 (13)C124—C123—H1231120.426
N11—Ru1—C295.27 (13)Br12—C124—C123120.9 (3)
N21—Ru1—C2167.61 (13)Br12—C124—C125117.8 (3)
C1—Ru1—C293.36 (15)C123—C124—C125121.4 (4)
N11—Ru1—C11275.79 (12)C124—C125—C126119.7 (4)
N21—Ru1—C11282.40 (12)C124—C125—H1251120.156
C1—Ru1—C112174.36 (14)C126—C125—H1251120.158
C2—Ru1—C11292.04 (14)C121—C126—C125119.5 (4)
N11—Ru1—C212163.85 (12)C121—C126—H1261120.260
N21—Ru1—C21276.44 (12)C125—C126—H1261120.259
C1—Ru1—C21291.53 (15)N22—C211—C212119.1 (3)
C2—Ru1—C21292.55 (14)N22—C211—C216117.0 (3)
C112—Ru1—C21289.85 (13)C212—C211—C216123.9 (3)
Ru1—N11—N12117.7 (2)C211—C212—Ru1112.6 (2)
Ru1—N11—C121129.0 (2)C211—C212—C213115.3 (3)
N12—N11—C121113.0 (3)Ru1—C212—C213131.7 (3)
N11—N12—C111113.3 (3)C212—C213—C214120.2 (3)
Ru1—N21—N22118.5 (2)C212—C213—H2131119.924
Ru1—N21—C221126.7 (2)C214—C213—H2131119.924
N22—N21—C221114.0 (3)Br21—C214—C213118.9 (3)
N21—N22—C211113.3 (3)Br21—C214—C215118.0 (3)
Ru1—C1—O1177.0 (4)C213—C214—C215122.9 (4)
Ru1—C2—O2176.5 (3)C214—C215—C216117.8 (4)
N12—C111—C112120.3 (3)C214—C215—H2151121.085
N12—C111—C116116.5 (3)C216—C215—H2151121.085
C112—C111—C116123.2 (3)C211—C216—C215119.7 (3)
C111—C112—Ru1111.9 (2)C211—C216—H2161120.144
C111—C112—C113116.7 (3)C215—C216—H2161120.137
Ru1—C112—C113131.1 (3)N21—C221—C222119.2 (3)
C112—C113—C114119.4 (3)N21—C221—C226119.9 (3)
C112—C113—H1131120.300C222—C221—C226120.9 (3)
C114—C113—H1131120.299C221—C222—C223119.9 (3)
Br11—C114—C113119.2 (3)C221—C222—H2221120.044
Br11—C114—C115117.4 (3)C223—C222—H2221120.044
C113—C114—C115123.4 (3)C222—C223—C224118.8 (3)
C114—C115—C116118.6 (3)C222—C223—H2231120.591
C114—C115—H1151120.709C224—C223—H2231120.596
C116—C115—H1151120.711Br22—C224—C223119.5 (3)
C111—C116—C115118.7 (3)Br22—C224—C225118.8 (3)
C111—C116—H1161120.634C223—C224—C225121.7 (3)
C115—C116—H1161120.634C224—C225—C226119.1 (4)
N11—C121—C122119.5 (3)C224—C225—H2251120.461
N11—C121—C126120.2 (3)C226—C225—H2251120.455
C122—C121—C126120.2 (3)C221—C226—C225119.5 (4)
C121—C122—C123120.1 (4)C221—C226—H2261120.225
C121—C122—H1221119.974C225—C226—H2261120.227
C123—C122—H1221119.972
Ru1—N11—N12—C1115.6 (4)N22—N21—Ru1—C2123.4 (2)
Ru1—N11—C121—C12228.5 (4)N22—N21—C221—C222145.0 (3)
Ru1—N11—C121—C126148.9 (3)N22—N21—C221—C22636.7 (4)
Ru1—N21—N22—C2114.2 (4)N22—C211—C212—C213173.7 (3)
Ru1—N21—C221—C22245.9 (4)N22—C211—C216—C215173.2 (3)
Ru1—N21—C221—C226132.3 (3)C1—Ru1—N11—C1216.2 (3)
Ru1—C112—C111—N128.8 (4)C1—Ru1—N21—C22197.0 (3)
Ru1—C112—C111—C116172.6 (3)C1—Ru1—C212—C21194.0 (2)
Ru1—C112—C113—C114171.7 (3)C1—Ru1—C212—C21393.8 (3)
Ru1—C212—C211—N220.2 (4)C2—Ru1—N11—C12188.4 (3)
Ru1—C212—C211—C216176.5 (3)C2—Ru1—C112—C111103.0 (3)
Ru1—C212—C213—C214171.3 (3)C2—Ru1—C112—C11383.9 (3)
Br11—C114—C113—C112179.2 (2)C2—Ru1—C212—C211172.6 (2)
Br11—C114—C115—C116179.5 (3)C2—Ru1—C212—C2130.4 (3)
Br12—C124—C123—C122177.6 (3)C111—N12—N11—C121179.5 (3)
Br12—C124—C125—C126177.5 (3)C111—C112—Ru1—C212164.4 (3)
Br21—C214—C213—C212173.0 (3)C111—C112—C113—C1141.1 (5)
Br21—C214—C215—C216173.5 (3)C111—C116—C115—C1141.2 (5)
Br22—C224—C223—C222177.7 (3)C112—Ru1—N11—C121179.2 (3)
Br22—C224—C225—C226177.5 (3)C112—Ru1—N21—C22180.3 (3)
N11—Ru1—N21—N22163.4 (3)C112—Ru1—C212—C21180.6 (2)
N11—Ru1—N21—C2215.3 (3)C112—Ru1—C212—C21391.6 (3)
N11—Ru1—C112—C1118.1 (2)C112—C111—C116—C1150.4 (5)
N11—Ru1—C112—C113178.9 (4)C112—C113—C114—C1150.5 (5)
N11—N12—C111—C1122.2 (5)C113—C112—Ru1—C2128.6 (3)
N11—N12—C111—C116179.1 (3)C113—C112—C111—C1161.5 (5)
N11—C121—C122—C123176.1 (3)C113—C114—C115—C1161.7 (5)
N11—C121—C126—C125176.2 (3)C121—C122—C123—C1240.0 (5)
N12—N11—Ru1—N2173.1 (3)C121—C126—C125—C1240.3 (5)
N12—N11—Ru1—C1166.7 (3)C122—C121—C126—C1251.2 (5)
N12—N11—Ru1—C298.7 (3)C122—C123—C124—C1251.5 (6)
N12—N11—Ru1—C1127.9 (2)C123—C122—C121—C1261.4 (5)
N12—N11—C121—C122158.3 (3)C123—C124—C125—C1261.7 (6)
N12—N11—C121—C12624.3 (4)C211—N22—N21—C221174.2 (3)
N12—C111—C112—C113177.1 (3)C211—C212—C213—C2140.7 (5)
N12—C111—C116—C115178.3 (3)C211—C216—C215—C2140.3 (6)
N21—Ru1—N11—C12199.7 (3)C212—Ru1—N21—C221172.0 (3)
N21—Ru1—C112—C11188.1 (3)C212—C211—C216—C2153.5 (5)
N21—Ru1—C112—C11385.0 (3)C212—C213—C214—C2153.9 (6)
N21—Ru1—C212—C2111.6 (2)C213—C212—C211—C2163.0 (5)
N21—Ru1—C212—C213173.8 (3)C213—C214—C215—C2163.4 (6)
N21—N22—C211—C2122.7 (4)C221—C222—C223—C2240.3 (5)
N21—N22—C211—C216179.6 (3)C221—C226—C225—C2240.6 (5)
N21—C221—C222—C223176.9 (3)C222—C221—C226—C2251.1 (5)
N21—C221—C226—C225177.1 (3)C222—C223—C224—C2252.1 (5)
N22—N21—Ru1—C194.3 (3)C223—C222—C221—C2261.3 (5)
N22—N21—Ru1—C11288.3 (3)C223—C224—C225—C2262.2 (5)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y, z+1; (iii) x+1, y+1, z+1; (iv) x+1, y+1, z+2; (v) x+2, y+1, z+1; (vi) x+1, y, z+2.

Experimental details

Crystal data
Chemical formula[Ru(C12H7Br2N2)2(CO)2]
Mr835.11
Crystal system, space groupTriclinic, P1
Temperature (K)200
a, b, c (Å)10.7137 (4), 11.5618 (4), 11.7896 (5)
α, β, γ (°)78.7678 (19), 73.2924 (18), 75.651 (2)
V3)1343.03 (9)
Z2
Radiation typeMo Kα
µ (mm1)6.57
Crystal size (mm)0.45 × 0.31 × 0.26
Data collection
DiffractometerNonius KappaCCD
diffractometer
Absorption correctionIntegration
Gaussian (Coppens, 1970) implemented in maXus (Mackay et al., 2000)
Tmin, Tmax0.171, 0.295
No. of measured, independent and
observed [I > 3σ(I)] reflections
28902, 6138, 4348
Rint0.05
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.031, 0.031, 1.16
No. of reflections4348
No. of parameters334
Δρmax, Δρmin (e Å3)0.58, 1.19

Computer programs: COLLECT (Nonius, 1997), DENZO/SCALEPACK (Otwinowski & Minor, 1997), DENZO/SCALEPACK, SIR92 (Altomare et al., 1994), CRYSTALS (Betteridge et al., 2003), ORTEPII (Johnson, 1976) in TEXSAN (Molecular Structure Corporation, 1997), CRYSTALS.

Selected geometric parameters (Å, º) top
Ru1—N112.178 (3)Ru1—C21.877 (4)
Ru1—N212.135 (3)Ru1—C1122.096 (3)
Ru1—C11.938 (4)Ru1—C2122.040 (4)
N11—Ru1—N2194.09 (11)C1—Ru1—C112174.36 (14)
N11—Ru1—C1102.07 (14)C2—Ru1—C11292.04 (14)
N21—Ru1—C192.61 (13)N11—Ru1—C212163.85 (12)
N11—Ru1—C295.27 (13)N21—Ru1—C21276.44 (12)
N21—Ru1—C2167.61 (13)C1—Ru1—C21291.53 (15)
C1—Ru1—C293.36 (15)C2—Ru1—C21292.55 (14)
N11—Ru1—C11275.79 (12)C112—Ru1—C21289.85 (13)
N21—Ru1—C11282.40 (12)
 

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