Home The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
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The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru

  • Kgaugelo C. Tapala ORCID logo and Hadley S. Clayton ORCID logo EMAIL logo
Published/Copyright: February 6, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 239 Issue 2

Abstract

C10H15Br2N5Ru, orthorhombic, P212121 (no. 19), a = 7.9081(4) Å, b = 8.4334(4) Å, c = 25.9374(13) Å, V = 1729.82(15) Å3, Z = 4, R gt (F) = 0.0637, wR ref (F2) = 0.1579, T = 173(2) K.

CCDC no.: 2311087

The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Red block
Size: 0.14 × 0.13 × 0.11 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 5.50 mm−1
Diffractometer, scan mode: Bruker D8 Venture Microfocus with Photon III, ω
θmax, completeness: 25.5°, 93 %
N(hkl)measured, N(hkl)unique, Rint: 8350, 8350
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 7978
N(param)refined: 178
Programs: Bruker ( 1 ), WinGX/ORTEP ( 2 ), Shelx ( 3 ), PLATON ( 4 )
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z Uiso*/Ueq
C1 −0.1031 (19) 0.4340 (16) 0.6694 (7) 0.029 (4)
C2 −0.263 (2) 0.5141 (18) 0.6743 (8) 0.038 (4)
H2A −0.253549 0.5991 0.699911 0.057*
H2B −0.349799 0.438201 0.685461 0.057*
H2C −0.295611 0.559407 0.640955 0.057*
C3 0.1576 (19) −0.0647 (17) 0.6938 (6) 0.026 (3)
C4 0.119 (2) −0.2285 (18) 0.7075 (8) 0.039 (4)
H4A 0.091226 −0.288333 0.676262 0.058*
H4B 0.022734 −0.230717 0.731215 0.058*
H4C 0.2178 −0.276457 0.724248 0.058*
C5 0.6154 (17) 0.1223 (16) 0.6395 (6) 0.025 (3)
C6 0.7806 (18) 0.0494 (19) 0.6355 (8) 0.034 (4)
H6A 0.851032 0.110702 0.61168 0.052*
H6B 0.768521 −0.059258 0.622642 0.052*
H6C 0.834157 0.047312 0.669607 0.052*
C7 0.3579 (18) 0.6030 (17) 0.6058 (7) 0.028 (3)
C8 0.404 (3) 0.7588 (19) 0.5840 (8) 0.043 (4)
H8A 0.524839 0.778494 0.589756 0.064*
H8B 0.337606 0.842013 0.60078 0.064*
H8C 0.380865 0.759208 0.546853 0.064*
C9 0.152 (2) 0.1647 (17) 0.5417 (7) 0.031 (3)
C10 0.107 (3) 0.118 (2) 0.4893 (8) 0.045 (4)
H10A 0.003196 0.054348 0.490105 0.068*
H10B 0.198794 0.055366 0.474285 0.068*
H10C 0.088003 0.213106 0.468339 0.068*
Br1 0.34149 (19) 0.37254 (17) 0.74202 (6) 0.0297 (4)
Ru1 0.25485 (14) 0.27526 (11) 0.65352 (5) 0.0216 (3)
N1 0.0225 (14) 0.3713 (14) 0.6645 (5) 0.026 (3)
N2 0.1858 (15) 0.0619 (14) 0.6824 (6) 0.026 (3)
N3 0.4872 (15) 0.1816 (13) 0.6430 (6) 0.026 (3)
N4 0.3273 (15) 0.4865 (13) 0.6229 (5) 0.025 (3)
N5 0.1869 (15) 0.2007 (14) 0.5819 (6) 0.026 (3)
Br2 −0.0740 (2) 0.7021 (2) 0.56338 (8) 0.0435 (5)
O1W 0.1939 (19) 0.5021 (15) 0.4854 (6) 0.054 (4)
H1WA 0.22319 0.587047 0.468557 0.081*
H1WB 0.11218 0.533776 0.503608 0.081*

1 Source of materials

[Ru(η6-p-cymene)Br2CO] (0.030 g, 0.059 mmol) was dissolved in acetonitrile (15 mL). Diethyl ether was added slowly to this solution by solvent diffusion at ambient temperature. Crystals were obtained after several days. Yield 60 % (0.017 g, 0.035 mmol).

2 Experimental details

Intensity data was determined on a Bruker D8 Venture Microfocus with Photon III CCD area detector diffractometer at 173 K using an Oxford Cryostream 600 cooler. Data reduction was carried out using the program SAINT+, version 6.02 ( 1 ) and empirical absorption corrections were made using SADABS ( 1 ). Space group assignment was made using XPREP ( 1 ). The structure was solved in the WinGX ( 2 ) Suite of programs, using intrinsic phasing through SHELXT-2018/2 ( 3 ) and refined using SHELXL-2019/3 ( 3 ). All C and O-bound hydrogen atoms were placed at idealized positions and refined as riding atoms with isotropic parameters 1.5 times those of their parent atoms. The structure was refined as a two-component twin with batch scale factors of 0.8619(16) and 0.1381(16). Diagrams and publication material were generated using ORTEP-3 ( 2 ) and PLATON ( 4 ).

3 Comment

Nitrile ligands (N≡CR, where R = CH3, C(CH3)3, C6H5) are well-known in coordination chemistry. Metal-nitrile complexes are useful precursors for the synthesis of complexes with application in catalysis and medicine due to of the labile nature of the metal-nitrile bond (5, 6, 7).

The CH3CN ligand can exhibit three coordinating modes; as a κ1–N donor, as an η2-nitrile with both the C and N atoms bound to the metal and as a CH-metalated ligand. The most common mode of bonding of CH3CN is as a κ1–N mode, while the M(H)-CH2CN metalated and η2-nitrile modes are less common ( 8 ). The N-donor nitrile ligand coordinates to both neutral and positively charged metals, while η2-nitrile and CH-metalated ligands prevalently coordinate to low-valence metal complexes ( 8 ).

While there are 1482 complexes with a Ru–NCCH3 moiety in the Cambridge Structural Database (CSD version 5.44, September 2023 update), there are only seven crystal structures of the type [Ru(NCCH3)5L]+. The low number of reported structures for this class of complex may be attributed to the poor σ-donor ability of CH3CN ligands ( 9 ).

The title complex crystallizes in an orthorhombic crystal system with the space group P212121 (no. 19). The cationic [Ru(NCCH3)5Br]+ complex ion adopts an MA5B octahedral geometry, with a bromide anion and water molecule in the outer sphere.

The Ru1–N bond lengths were measured between 2.018(12) and 2.033(14) Å which falls within the comparable range of similar, previously reported Ru–NCCH3 complexes ( 10 ). The Ru1–Br1 bond length was measured as 2.532(2) Å which is comparable with Ru–Br bond lengths of the reported similar complex ( 11 ). The N≡C bond length of the CH3CN trans to Br1 was measured as 1.12(2) Å which is similar to the N≡C bond lengths for the four CH3CN ligands in the equatorial positions.

The N–Ru1–N angles in the equatorial plane were measured in the range 87.0(5)° to 93.3(5)° showing slight deviation from the ideal angle of 90° for this geometry. The N5–Ru1–Br1 angle for the mutaully trans bromido and acetonitrile ligands was measured as 179.0(3)° which is negligibly distorted, deviating only slightly from linearity (180°). The four Neq–Ru1–Br1 bond angles for the acetonitrile ligands at the equatorial positions were measured in the range 89.3(4)° to 91.4(4)° also showing negligible distortion from ideal. The Ru1–N≡C bond angles were measured in the range 171.8(13)° to 177.4(12)° showing deviation from linearity due to Ru–N backbonding which effects a change in the hybridization of the metal-bound N atom.

The crystal growth of the title complex is supported by weak intermolecular hydrogen bonds. The cationic ruthenium complex is linked to the bromide counterion via the hydrogen of C2 with a distance of 2.927 Å. Additionally, there is a strong hydrogen bond [O–H⋯Br (2.556 Å)] where Br2 in the outer coordination sphere acts as the hydrogen bond acceptor. The oxygen atom of the water molecule act as a hydrogen acceptor in the [C10–H⋯O (2.615 Å)] interaction. There is also a tetrel bond between the oxygen atom of the water molecule and C9 of the acetonitrile ligand [C⋯O (3.215 Å)].

In the packing diagram, the oxygen atom of the water molecule acts as a nexus that connects the cationic ruthenium complex ion and the bromide counterion. A chalcogen bond [O⋯Br (3.346 Å)] was also observed in the packing diagram.

Corresponding author: Hadley S. Clayton, Chemistry Department, University of South Africa, Unisa Science Campus, Johannesburg, 1709 South Africa, E-mail:

  1. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

  2. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  3. Research funding: None declared.

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Received: 2023-12-11
Accepted: 2024-01-17
Published Online: 2024-02-06
Published in Print: 2024-04-25

© 2024 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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  2. New Crystal Structures
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  26. Crystal structure of (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C18H19NO3
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https://doi.org/10.1515/ncrs-2023-0537
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Solvothermal synthesis and crystal structure of aqua-tris(p-acetamidobenzoate-κ2O,O′)-(2,2′-bipyridine-κ2N,N′)terbium(III) - water - methanol (1/1/1)
  4. Crystal structure of hexaaquazinc(II) catena-poly[bis(1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O,O′)-bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O:O′)trizinc(II)] hexahydrate C26H36N4O20Zn2
  5. The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate
  6. Crystal structure of bis(3,5-diisopropyl-1H-pyrazol-4-ammonium) tetrafluoroterephthalate, 2[C9H18N3][C8F4O4]
  7. Crystal structure of aqua-octakis(μ3-salicylato)-(1,10-phenanthroline)-(acetonitrile)-dicobalt(II)-trititanium(IV), C70H45N3O25Co2Ti3
  8. Crystal structure of catena-poly[aqua-(μ2-4,4′-diimidazole diphenyl ether-κ2N:N′)-(sulfato-κ1O)-cobalt(II)] – dimethylformamide (2/1), C39H37CoN9O8S
  9. Crystal structure of (5R,8R,9R,10R,12R, 13R,14R,17S)-2-(E-3-fluorobenzylidene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-3H-cyclopenta[a]phenanthren-3-one, C37H53FO3
  10. Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P
  11. Crystal structure of 3-((5-methylpyridin-2-yl)amino)-1-phenylpropan-1-one, C15H16N2O
  12. The crystal structure of (R)-9-(5-methoxy-2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-thioxanthene, C28H22OS
  13. Crystal structure of diaqua-bis[1-(1-(hydroxymethyl)-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylato-κ2N,O)] manganese(II), C16H20MnN10O8
  14. The crystal structure of t-butyl 7-[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate, C26H36FN3O6S
  15. The crystal structure of samarium sulfate pentahydrate, Sm2(SO4)3(H2O)5
  16. The crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ 4 N,O,O,O)-zinc(II)] monohydrate, C12H15NO9Zn
  17. The crystal structure of 2,3-difluoro-11H-benzo-[4,5]imidazo[2,1-a]isoindol-11-one, C14H6F2N2O
  18. The crystal structure of 2,3-di(9H-carbazol-9-yl)-9H-fluoren-9-one, C37H22N2O
  19. The crystal structure of 5-(2-chloro-3-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-10,11-dihydro-5H-dibenzo[b,f]azepine, C40H39ClN2
  20. Crystal structure of 2-bromo-1-hydroxy-3-(3-methylbut-2-enyloxy)-9H-xanthen-9-one, C18H15BrO4
  21. Crystal structure of bis(μ2-benzenesulfonato-κ2O:O′)-bis(μ2-6,6′-((ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))-bis(2-methoxyphenolato-κ6O,O′:O′,N,N′,O′′:O′′,O′′′))disodium(I)dicopper(II)
  22. The crystal structure of (E)-1,2-bis(benzo[e][1,2]azaborinin-2(1H)-yl)ethene, C18H16B2N2
  23. Crystal structure of 3-oxo-urs-12-en-28-benzyl ester, C37H52O3
  24. The crystal structure of ethyl (E)-1-chloro-3-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-oxo-2-phenylcyclooct-2-ene-1-carboxylate, C27H25Cl2NO4
  25. The crystal structure of 4,4′-((5-bromo-2-iodo-1,3-phenylene)bis(oxy))bis(tert-butylbenzene) ─ ethanol (2/1), C26H28BrIO2
  26. Crystal structure of (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C18H19NO3
  27. The crystal structure of N1,N3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)\ propanediamide hydrate, C25H26N6O4, 2(H2O)
  28. The crystal structure of 2,5-bis[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]cyclohexa-2,5-diene-1,4-dione, C28H26N6O4
  29. Crystal structure of 3,4-bis[2-(hydroxymethyl)-pyrrolidin-1-yl] cyclobut-3-ene-1,2-dione hydrate, C14H22N2O5
  30. The crystal structure of 2-(3,4–dichlorobenzyl)-1H-benzimidazole, C14H10Cl2N2
  31. The crystal structure of 2-(2-((4,6-dimethoxypyrimidin-2-yl)oxy)phenyl)-4-(piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidine, C28H27N5O4
  32. The crystal structure of 6-(benzofuran-2-yl)-2-oxo-4,5-diphenyl-3,4-dihydro-2H-pyran-3-carbonitrile, C26H17NO3
  33. Crystal structure of N-(4-bromobenzyl)-3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C18H15BrF2N4O
  34. The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
  35. The crystal structure of (Z)-4-amino-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H17N3O2
  36. The crystal structure of diethyl 1,4-dihydro-2,6-dimethyl-4-(3-cyanophenyl)-3,5-pyridinedicarboxylate, C20H22N2O4
  37. Crystal structure of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carboxamide, C17H19F2N3O5S
  38. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-(2-(4-methylpiperazin-1-yl)ethyl)benzamide hydrate, C25H37Cl2N5O6
  39. Crystal structure of 3-(benzo[d]thiazol-2-yl)-5-bromo-2-hydroxybenzaldehyde, C14H8BrNO2S
  40. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C11H10F2N4O
  41. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-isopropyl-1H-imidazol-3-ium hexafluoridophosphate(V), C20H34F12N4P2
  42. Crystal structure of ethyl 5,6-dichloro-2-methyl-2,3-dihydro-1 H-benzo[d]imidazole-2-carboxylate, C11H12Cl2N2O2
  43. The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
  44. Crystal structure of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3-yl 2,3-dihydroxybenzoate hydrate, C23H26O12·H2O
  45. The crystal structure of (E)-4-amino-N′-(1-(4-fluorophenyl)propylidene)benzohydrazide, C16H16FN3O
  46. The crystal structure of 2′-(9H-carbazol-9-yl)-[1,1′-binaphthalen]-2-amine, C32H22N2
  47. Crystal structure of poly[μ3-diiodido-[μ2-di(1H-pyrazol-1-yl)methane-κ2N,N′)]dicopper(I)], C7H8Cu2I2N4
  48. Crystal structure of 3-amino-N′-hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  49. The crystal structure of 1,3-diacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, C8H10O4N4
  50. Crystal structure of catena-poly[aqua-(μ2-1,4-diazabicyclo[2.2.2]octane-k2N: N′)-bis(sorbato-κ1O)-copper(II), C18H28CuN2O5
  51. Crystal structure of catena-poly[triaqua-(μ2 -1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ3O,O′:O′′)manganese(II)], C12H12N2O8Mn
  52. The crystal structure of [hexaaquamagnesium(II)] 4-[(pyridine-4-carbonyl)-amino]-phthalate trihydrate, C14H26N2O14Mg
  53. Crystal structure of 1-(p-tolylphenyl)-4-(2-furoyl)-3-methyl-1H-pyrazol-5-ol, C16H14N2O3
  54. The crystal structure of bis(1,4,7,10,13-pentaoxacyclopentadecane)-potassium(I) dichloridocopper(I), C20H40Cl2CuKO10
  55. The crystal structure of tris(tetra-n-butylammonium) hexanitrato-κ2O,O′-lanthanium(III) C48H108N9O18La
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