Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von cis-(n-Bu4N)2[ReBr4(NCS)(SCN)], trans-(n-Bu4N)2[ReBr4(NCS)(SCN)] und trans-(n-Bu4N)2[ReBr4(NCSe)(SeCN)]

1999 ◽  
Vol 54 (8) ◽  
pp. 1009-1014 ◽  
Author(s):  
L. Homolya ◽  
W. Preetz
Keyword(s):  
Low Temperature ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Raman Spectra ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Space Group ◽  
X Ray ◽  
Ir And Raman

The crystal structures of cis-(n-Bu4N)2[ReBr4(NCS)(SCN)] (1) (monoclinic, space group P21/n, a = 11.203(3), b = 11.738(5), c = 35.218(7) Å, β = 93.434(4)°, Z = 4), trans-(n-Bu4N)2[ReBr4(NCS)(SCN)] (2) (monoclinic, space group P21/n, a = 11.644(7), b = 13.695(3), c = 29.028(8) Å, β = 95.96(4)° Z = 4) and trans-(n-Bu4N)2[ReBr4(NCSe)(SeCN)] (3) (monoclinic, space group P21/n, a = 11.894(2), b = 13.737(2), c = 28.869(7) Å, β = 96.98(10)° Z = 4) have been determined by single crystal X-ray diffraction analysis. Based on these molecular parameters the low temperature (10 K) IR and Raman spectra of the (n-Bu4N) salts have been assigned by normal coordinate analysis. The valence force constants are fd(ReN) = 1.70 (1), 1.75 (2) and 1.75 (3), fd(ReS) = 1.32 (1) and 1.37 (2) and fd(ReSe) = 1.20 mdyn/Å (3).

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von cis- und trans-[ReCl4 (NCSe)(SeCN)]2- / Crystal Structures, Vibrational Spectra, and Normal Coordinate Analysis of cis- and trans-[ReCl4 (NCSe)(SeCN)]2-

1999 ◽  
Vol 54 (3) ◽  
pp. 357-362 ◽  
Author(s):  
S. Strueß ◽  
W. Preetz
Keyword(s):  
Low Temperature ◽  
Crystal Structures ◽  
Normal Coordinate Analysis ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Space Group ◽  
X Ray ◽  
Cis And Trans ◽  
Ir And Raman

The crystal structures of cis-(n-Bu4N)2[ReCl4(NCSe)(SeCN)] (monoclinic, space group P21/n a = 10.794(3), b = 11.687(3), c = 35.716(4) Å, β = 96.97(1)°, Z = 4) and trans- (CH2Py2)[ReCl4(NCSe)(SeCN)] (monoclinic, space group P21/c, a = 8.348(2), b = 7.518(1), c - 31.295(7) Å, ß = 97.12(2)°, Z = 4) have been determined by single crystal X-ray diffraction analysis. Based on the molecular parameters of the X-ray determinations the low temperature (10 K) IR and Raman spectra of the (n-Bu4N) salts have been assigned by normal coordinate analysis. The valence force constants are fd(ReN) = 1.68 and fd(ReSe) =1.15 mdyn/Å.

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von cis-(n-Bu4N)2[ReBr4(NCS)2 ], cis-(n-Bu4N)2[ReBr4(NCSe)2] und cis-(n-Bu4N)2[ReBr4(NCS)(NCSe)] / Crystal Structures, Vibrational Spectra and Normal Coordinate Analyses of cis-(n-Bu4N)2[ReBr4(NCS)2], cis-(n-Bu4N)2[ReBr4(NCSe)2,] and cis -(n -Bu4N)2[ReBr4(NCS)(NCSe)]

2000 ◽  
Vol 55 (2) ◽  
pp. 178-184 ◽  
Author(s):  
L. Homolya ◽  
W. Preetz
Keyword(s):  
Low Temperature ◽  
Diffraction Analysis ◽  
Crystal Structures ◽  
Vibrational Spectra ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Ir And Raman

The crystal structures of cis-(n-Bu4N)2[ReBr4(NCS)2] (1) (triclinic, space group P1̄, a = 11.475(6), b = 20.096(16), c = 22.144(11) Å, α = 110.56(6), β = 92.97(5), γ = 99.77(7)°, Z = 4), cis-(n-Bu4N)2[ReBr4(NCS)2] (2) (triclinic, space group P1̄, a = 11.527(3), b = 20.237(7), c = 22.07(2) Å, α = 110.05(4), β = 93.86(6), γ = 99.49(4)°, Z = 4) and cis-{n- Bu4N)2[ReBr4(NCS)(NCSe)] (3) (triclinic, space group P1̄, a = 11.488(2), b = 20.164(6), c = 22.158(5) Å, α = 110.44(2), β = 93.34(2), γ = 99.626(18)°. Z = 4) have been determined by single crystal X-ray diffraction analysis. Based on these molecular parameters the low temperature (10 K) IR and Raman spectra of the (n-Bu4N) salts have been assigned by normal coordinate analysis. The valence force constants are fd(ReN) = 1.70 (1), 1.70 (2) and 1.72 (3), fd(ReBr) = 1.36 (1), 1.30 (2) and 1.36 mdyn/Å (3).

Darstellung, spektroskopische Charakterisierung und Kristallstruktur von Dicyclopentadienylcobalt-hexahydro-closo-hexaborat [(C5H5)Co(C5H4)B6H5Hfac]/ Synthesis, Spectroscopic Characterization and Crystal Structure of Dicyclopentadienyl- cobalt-hexahydro-closo-hexaborate [(C5H5)Co(C5H4)B6H5Hfac]

1998 ◽  
Vol 53 (8) ◽  
pp. 819-822 ◽  
Author(s):  
T. Schaper ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Raman Spectra ◽  
Spectroscopic Characterization ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Nmr Spectrum ◽  
X Ray ◽  
Ir And Raman

Abstract By reaction of [B6H6Hfac]- with cobaltocene in acetonitrile [(C5H5)Co(C5H4)B6H5Hfac] is formed. Its crystal structure has been determined by single crystal X-ray diffraction analysis (monoclinic, space group P21/n with a = 9.786(2), b = 9.726(2), c = 13.938(2) A, β = 107.2850(3)°, Z = 4). The B6 octahedron is slightly compressedoin the direction of the B-C bond by about 1%, with B-B bond lengths between 1.69 and 1.87 A. The 11B NMR spectrum exhibits a 1:4:1 pattern of a monosubstituted B6 cage. In the IR and Raman spectra characteristic B-H vibrations are observed.

Kristallstrukturen und Normalkoordinatenanalyse von trans-(n-Bu4N)2 [ReCl4IX], X = NCS, NCSe / Crystal Structures and Normal Coordinate Analyses of trans-(n-Bu4 N)2[ReCl4 IX], X = NCS, NCSe

1999 ◽  
Vol 54 (6) ◽  
pp. 767-771 ◽  
Author(s):  
L. Homolya ◽  
S. Strueß ◽  
W. Preetz
Keyword(s):  
Low Temperature ◽  
Diffraction Analysis ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Ir And Raman

The crystal structures of trans-(n-Bu4N)2[ReCl4I(NCS)] (triclinic, space group P1, a = 11.268(3), b = 11.696(2), c = 18.109(3) A, a = 98.68(2) β = 106.40(2), γ= 97.58(2)°, Z = 2)and trans-(n-Bu4N)2 [ReCl4I(NCSe)] (orthorhombic, space group P212121 a = 11.839(2), b = 12.2679( 10), c = 31.136(5) A, Z = 4) have been determined by single crystal X-ray diffraction analysis. Based on the molecular parameters of the X-ray determinations the low temperature (10 K) IR and Raman spectra o f the (n-Bu4N) salts have been assigned by normal coordinate analysis. The valence force constants are fd(ReN) = 1.69(NCS) and 1.65(NCSe) mdyn/Å

Schwingungsspektrum und Kristallstruktur des fünffach-koordinierten cis-Dioxo-dipicolinato-vanadat(V)-Anions / Vibrational Spectrum and Crystal Structure of the cis-Dioxo-dipicolinato-vanadium(V) Anion

1978 ◽  
Vol 33 (3) ◽  
pp. 265-267 ◽  
Author(s):  
Bernhard Nuber ◽  
Johannes Weiss ◽  
Karl Wieghardt
Keyword(s):  
Crystal Structure ◽  
Raman Spectrum ◽  
Vibrational Spectrum ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Distorted Trigonal Bipyramid ◽  
Ir And Raman

Abstract cis-Dioxo-dipicolinato-vanadate(V), Crystal Structure, IR, Raman The crystal structure of Cs[V(O)2(dipic)]·H2O (dipic = pyridine-2,6-dicarboxylate) has been determined by single crystal x-ray diffraction analysis. The compound crystallizes in the monoclinic space group P21/a, with cell constants a =737.8(3), 6=1917.5(5), c = 792.9(3) pm, β= 94.87(6)°, and Z = 4. The geometry about vanadium is a distorted trigonal bipyramid containing a cis-dioxo moiety (∢ O-V-O 109.9(3)°, V=O bond lengths 161.0(6) and 161.5(6) pm). Vibrational absorptions νs(V - 0) and νas(V=O) were found at 956 and 947 cm-1 in the IR and Raman spectrum, resp.

Kristallstrukturen, Schwingungsspektren und Normalkoordinaten- analysen von trans-[OsO2(ox)2]2– und trans-[OsO2(mal)2]2–/ Crystal Structures, Vibrational Spectra and Normal Coordinate Analyses of trans-[OsO2(ox)2]2– and trans -[OsO2(mal)2]2–

1998 ◽  
Vol 53 (8) ◽  
pp. 823-828 ◽  
Author(s):  
A. Strueß ◽  
W. Preetz
Keyword(s):  
Crystal Structures ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Ir And Raman

Abstract The crystal structures of trans-(Ph4P)2[OsO2(ox)2] (monoclinic, space group P21/n, a = 12.281(2), b = 14.5440(13), c = 13.9810(12) Å, β = 100.000(8)°, Z = 2) and trans- (n-Bu4N)2[OsO2(mal)2] (triclinic, space group P1̄, a = 10.365(4),b = 10.707(3), c - 11.473(5) A, a = 73.00(2), β = 64.44(3), 7 = 82.55(3)°, Z = 1) have been determined by single crystal X-ray diffraction analysis. The IR and Raman spectra of these complexes were measured at room temperature. Based on the molecular parameters of the X-ray determinations normal coordinate analyses have been performed and the vibrations assigned. The valence force constants of [OsO2(ox)2]2- are fd(Os=O) = 6.7, fd(Os-O) = 2.9, fd(C-O) = 5.05, fd(C=O) = 11.2 and fd(C-C) = 4.7 mdyn/Å and of [OsO2(mal)2]2- fd(Os=O) = 6.7, fd(Os-O) = 2.9, fd(C-O) = 4.86, fd(C=O) =11.1 and fd(C-C) = 4.07 mdyn/Å.

Schwingungsspektren und Normalkoordinatenanalysen der Dioxoosmate( VI) trans-[OsO2(CN)4]2-, trans-[OsO2(CN)2(0H )]22- und trans-[OsO2(CN)2(OCH3)]22 sowie Kristallstruktur von trans-(Ph3PNPPh3)2[OsO2(CN)2(OCH3)]2 / Vibrational Spectra and Normal Coordinate Analysis of the Dioxoosmates(VI) trans-[OsO2(CN)4]2-, trans-[OsO2 (CN)2(OH)]22- and trans-[OsO2(CN)2(OCH3]22- , and Crystal Structure of trans-(Ph3PNPPh3)2[OsO2(CN)2(OCH3)]2

1999 ◽  
Vol 54 (9) ◽  
pp. 1109-1115
Author(s):  
A. Strueß ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
X Ray ◽  
Ir And Raman

The crystal structure of trans-(Ph3PNPPh3)2[OsO2(CN)2(OCH3)]2 (triclinic, space group P1̄, a = 11.816(2), b = 13.480(3), c = 13.610(5) Å, α = 83.46(2), ß = 77.09(2), γ = 71.06(2)°, Z = 1) has been determined by single crystal X-ray diffraction analysis. The IR and Raman spectra of the (n-Bu4N)-salts of trans-[OsO2(CN)4]2- (1), trans-[OsO2(CN)2(OH)]22- (2) and trans-[OsO2(CN)2(OCH3)]22- (3) were measured at room temperature. Based on the molecular parameters of the X-ray determination normal coordinate analyses have been performed and the vibrations are assigned. The valence force constants of 1 are fd(Os=O) = 6.5, fd(Os-C) = 2.62 and fd(C≡N ) = 16.85 mdyn/A, of 2 and 3 are fd(Os=O) = 6.7, fd(Os-C) = 2.55 and fd(C≡N ) = 16.95 mdyn/Å. fd(Os-O) ranges from 2.0 - 2.2 and for the methoxy bridge is fd(C-O) = 4.00 mdyn/Å

Eleven-Vertex Polyhedral Dicarbaplatinaborane Chemistry. Aspects of the Chemistry of Some closo-Structured {1,2,3-PtC2B8} Species and Some Related Compounds

1993 ◽  
Vol 58 (9) ◽  
pp. 2090-2120 ◽  
Author(s):  
John D. Kennedy ◽  
Bohumil Štíbr ◽  
Tomáš Jelínek ◽  
Xavier L. R. Fontaine ◽  
Mark Thornton-Pett
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
General Behaviour ◽  
Space Group ◽  
X Ray ◽  
Metal Bonding ◽  
Related Compounds

The reaction of the ten-vertex nido anions [6,9-C2B8H10]2-, [6-Me-6,9-C2B8H9]2- and [6-Ph-6,9-C2B8H9]2- with [cis-PtCl2(PMe2Ph)2] in CH2Cl2 yields the yellow crystalline closo-structured eleven-vertex compounds [2-X-1,1-(PMe2Ph)2-1,2,3-PtC2B8H9], where X = H (compound 1), Me (compound 2), or Ph (compound 3) in yields of 58 88%. These compounds have been characterized by multielement NMR spectroscopy and, in the case of compounds 1 and 2, by single-crystal X-ray diffraction analysis. Crystals of compound 1 were monoclinic, space group P21/n, with a = 947.6(1), b = 1 547.7(3), c = 1 804.0(3) pm, β = 104.78(1)°, and Z = 4, solved and refined to R (Rw) = 0.0216 (0.0234) with 4 200 unique reflections I > 2.0 σ(I). Crystals of compound 2 were monoclinic, space group I2/a (= C2/c), with a = 1 824.8(2), b = 1 016.8(2), c = 1 328.2(3) pm, β = 101.48(2)°, and Z = 4, solved and refined to R (Rw) = 0.0442 (0.0474) with 2 057 unique reflections I > 2.0 σ(I). The NMR and X-ray results reveal that the closed eleven-vertex compounds [2-X-1,1-(PR3)2-1,2,3-PtC2B8H9] exhibit a previously unsuspected but very free contrarotational fluxionality within the constrains of their η6-carborane-to-metal bonding that is accompanied by a marked flexing of the η6-{C2B8H9X} moiety between nido and arachno ten-vertex geometries and electronic characteristics. The structural and bonding implications are discussed and elucidated specifically with reference to the NMR and geometrical charcteristics of [closo-2,3- C2B9H11], [arachno-6,9- C2B8H14] and the [nido-6-X-6,9- C2B8H9]2- anions, together with other pertinent species such as [μ-6,9-(SnMe2)-nido-6,9-C2B8H10] and more generally with reference to other eleven-vertex metallaheteroborano species. The general behaviour patterns thus established are summarized.

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse von cis-[ReCl4X2]2-, X = NCS, NCSe / Crystal Structures, Vibrational Spectra and Normal Coordinate Analysis of cis-[ReCl4X2]2-, X = NCS, NCSe

1998 ◽  
Vol 53 (11) ◽  
pp. 1329-1334 ◽  
Author(s):  
L. Homolya ◽  
S. Strueß ◽  
W. Preetz
Keyword(s):  
Crystal Structures ◽  
Normal Coordinate Analysis ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Valence Force Field ◽  
Ir And Raman

The crystal structures of cis-(n-Bu4N)2[ReCl4(NCS)2] (triclinic, space group P1̅, a = 11,245( 1), b = 20.174(3), c = 21.320(8) Å, a =109.06(2), β = 96.46(2), γ = 98.22(5)°, Z = 4) and cis-(Ph4P)2[ReCl4(NCSe)2]·2CH2Cl2 (triclinic, space group P1̅, a = 10.341(2), b = 13.436(3), c = 19.616(4) Å, α = 92.70(2), β = 92.02(2), γ = 89.99( 1)°, Z= 2) have been determined by single crystal X-ray diffraction analysis. Both ambidentate ligands NCS and NCSe are bonded via the N atom. Using the molecular parameters of the X-ray determinations the low temperature (10 K) IR and Raman spectra of the (n-Bu4N) salts have been assigned by normal coordinate analysis based on a modified valence force field. The valence force constants fd(ReN) are 1,78(NCS) and 1,79(NCSe) mdyn/ Å.

Crystal Structure and Vibrational Behaviour of Aqua Di(saccharinato)di(nicotinamide)copper(II)

2002 ◽  
Vol 57 (1) ◽  
pp. 43-46 ◽  
Author(s):  
Beatriz S. Parajón-Costaa ◽  
Enrique J. Baran ◽  
Oscar E. Piro ◽  
Eduardo E Castellano
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Ir Spectrum ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

The crystal structure of [Cu(sac)2(nic)2(H2O)] (sac = saccharinate anion; nic = nicotinamide) has been determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic space group C2/c with Z = 4 and the Cu(II) ion presents a CuN4O square pyramidal coordination. Some comparisons with related structures are made and the most important features of its IR spectrum were also discussed.

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