Controlling allostery using redox chemistryElectronic supplementary information (ESI) available: Experimental and X-ray structure determination and crystal data for [Cu(1)][PF6]. See http://www.rsc.org/suppdata/cc/b1/b109051h/

2002 ◽  
pp. 178-179 ◽  
Author(s):  
Mohammad H. Al-Sayah ◽  
Neil R. Branda
Keyword(s):  
Structure Determination ◽  
Supplementary Information ◽  
Crystal Data ◽  
X Ray

scholarly journals Molekül- und Kristallstruktur von 1.1-Dimethylsilylentitanocendichlorid, (CH3)2Si(C5H4)2TiCl2 / Molecular and Crystal Structure of l,r-Dimethylsilylene Titanocene Dichloride, (CH3)2Si(C5H4)2TiCl2

1981 ◽  
Vol 36 (10) ◽  
pp. 1208-1210 ◽  
Author(s):  
Hartmut Köpf ◽  
Joachim Pickardt
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structure Determination ◽  
Titanocene Dichloride ◽  
Molecular And Crystal Structure ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Space Group ◽  
X Ray ◽  
Structural Dimensions

Abstract The molecular structure of the bridged [1]-titanocenophane 1,1'-dimethylsilylene titanocene dichloride, (CH3)2Si(C5H4)2TiCl2, has been investigated by an X-ray structure determination. Crystal data: monoclinic, space group C2/c, Z = 4, a = 1332.9(3), 6 = 988.7(3), c = 1068.9(3) pm, β = 113.43(2)°. The results are compared with the structural dimensions of similar compounds: 1,1'-methylene titanocene dichloride, CH2(C5H4)TiCl2, with the unbridged titanocene dichloride, (C5H5)2TiCl2 and the ethylene-bridged compound (CH2)2(C5H4)2TiCl2

Kristallzucht und Strukturaufklärung von K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] und K2[Pt(CN)4Cl2] · 2H2O/ Crystal Growth and Crystal Structure Determination of K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] and K2[Pt(CN)4]Cl2] · 2H2O

2004 ◽  
Vol 59 (5) ◽  
pp. 567-572 ◽  
Author(s):  
Claus Mühle ◽  
Andrey Karpov ◽  
Jürgen Nuss ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Infrared Spectroscopy ◽  
Crystal Growth ◽  
Single Crystal ◽  
Structure Determination ◽  
Spectroscopy Data ◽  
Crystal Data ◽  
X Ray ◽  
Raman And Infrared Spectroscopy

Abstract Crystals of K2Pt(CN)4Br2, K2Pt(CN)4I2 and K2Pt(CN)4Cl2 ·2H2O were grown, and their crystal structures have been determined from single crystal data. The structure of K2Pt(CN)4Cl2 has been determined and refined from X-ray powder data. All compounds crystallize monoclinicly (P21/c; Z = 2), and K2Pt(CN)4X2 with X = Cl, Br, I are isostructural. K2Pt(CN)4Cl2: a = 708.48(2); b = 903.28(3); c = 853.13(3) pm; β = 106.370(2)°; Rp = 0.064 (N(hkl) = 423). K2Pt(CN)4Br2: a = 716.0(1); b = 899.1(1); c = 867.9(1) pm; β = 106.85(1)°; R(F)N′ = 0.026 (N’(hkl) = 3757). K2Pt(CN)4I2: a = 724.8(1); b = 914.5(1); c = 892.1(1) pm; β = 107.56(1)°; R(F)N′ = 0.025 (N’(hkl) = 2197). K2Pt(CN)4Cl2 ·2H2O: a = 763.76(4); b = 1143.05(6); c = 789.06(4) pm; β = 105.18(1)°; R(F)N′ = 0.021 (N’(hkl) = 2281). Raman and infrared spectroscopy data are reported.

scholarly journals DR-SIP: protocols for higher order structure modeling with distance restraints- and cyclic symmetry-imposed packing

2019 ◽  
Author(s):  
Justin Chan ◽  
Jinhao Zou ◽  
Christopher Llynard Ortiz ◽  
Chi-Hong Chang Chien ◽  
Rong-Long Pan ◽  
...  
Keyword(s):  
Structure Determination ◽  
Quaternary Structure ◽  
Transmembrane Proteins ◽  
Supplementary Information ◽  
Order Structure ◽  
Structure Modeling ◽  
Cyclic Symmetry ◽  
X Ray ◽  
Distance Restraints ◽  
Symmetric Complex

Abstract Motivation Quaternary structure determination for transmembrane/soluble proteins requires a reliable computational protocol that leverages observed distance restraints and/or cyclic symmetry (Cn symmetry) found in most homo-oligomeric transmembrane proteins. Results We survey 118 X-ray crystallographically solved structures of homo-oligomeric transmembrane proteins (HoTPs) and find that ∼97% are Cn symmetric. Given the prevalence of Cn symmetric HoTPs and the benefits of incorporating geometry restraints in aiding quaternary structure determination, we introduce two new filters, the distance-restraints (DR) and the Symmetry-Imposed Packing (SIP) filters. SIP relies on a new method that can rebuild the closest ideal Cn symmetric complex from docking poses containing a homo-dimer without prior knowledge of the number (n) of monomers. Using only the geometrical filter, SIP, near-native poses of 7 HoTPs in their monomeric states can be correctly identified in the top-10 for 71% of all cases, or 29% among 31 HoTP structures obtained through homology modeling, while ZDOCK alone returns 14 and 3%, respectively. When the n is given, the optional n-mer filter is applied with SIP and returns the near-native poses for 76% of the test set within the top-10, outperforming M-ZDOCK’s 55% and Sam’s 47%. While applying only SIP to three HoTPs that comes with distance restraints, we found the near-native poses were ranked 1st, 1st and 10th among 54 000 possible decoys. The results are further improved to 1st, 1st and 3rd when both DR and SIP filters are used. By applying only DR, a soluble system with distance restraints is recovered at the 1st-ranked pose. Availability and implementation https://github.com/capslockwizard/drsip. Supplementary information Supplementary data are available at Bioinformatics online.

Substitutionsreaktionen an der N-Chlornitrenogruppe des [WCl4(NCl)]2. Die Kristallstrukturen von [CH3CN—WCl4(NSMe)] und [WNCl3 · NC—CH3]4 / Substitution Reactions at the N-Chloronitreno Group of [WCl4(NCl)]2. The Crystal Structures of [CH3CN—WCl4(NSMe)] and [WNCl3 · NC—CH3]4

1989 ◽  
Vol 44 (8) ◽  
pp. 903-910 ◽  
Author(s):  
Astrid Görge ◽  
Ute Patt-Siebel ◽  
Ulrich Müller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Structure Determination ◽  
Monoclinic Space Group ◽  
Trans Position ◽  
Crystal Data ◽  
Substitution Reactions ◽  
Space Group ◽  
X Ray ◽  
Structure Determinations

[WCl4(NCl)]2 reacts in acetonitrile with the trimethylsilyl compounds Me3SiSR (R = Me, Ph), and Me3SiESiMe3 (E = S, Se), with substitution of the chlorine atom of the N-chloronitreno group W=N–Cl and formation of CH3CN–WCl4(NSR) and CH3CN–WCl4(NEN)WCl4–NCCH3, respectively. Excess Me3SiBr reacts with CH3CN–WCl4(NSMe) to afford CH3CN–WBr4(NSMe). [CH3CN–WNCl3]4 was obtained from CH3CN–WCl4(NCl) and N(SiMe3)3. The products were characterized by their IR spectra. Two X-ray crystal structure determinations were also carried out. CH3CN—WCl4(NSMe) forms twinned crystals, and only non-overlapping reflexions of one of the twin individuals were used for the structure determination (846 unique values, R = 0.055). Crystal data: a = 592.4(2), b = 758.8(2), c = 1203.7(8) pm, β = 95.06(4)°, monoclinic, space group P21/m, Z = 2. The compound is a monomer in which the acetonitrile ligand is situated in the trans position to the W≡N–S̱̅–Me group. The bond lengths (W≡N 174(2), N–S 161(2) pm) and bond angles (WNS 176(1), NSC 102.1(9)°) are in agreement with the proposed formula. Crystal data for [CH3CN–WNCl3]4: a = 1009.5(2), b = 1274.5(2), c = 1287.9(2) pm, β = 108.17(1)°, monoclinic, space group P21/c, Z = 2 (2113 unique reflexions, R = 0.057). The compound forms tetrameric units, in which the W atoms form a square and are linked with one another via N atoms at alternating distances (W=N 171(2), W–N 207(2), W–NCMe 238(2) pm).

scholarly journals Synthese und Kristallstruktur von (PPh4)2Te4 / Synthesis and Crystal Structure of (PPh4)2Te4

1991 ◽  
Vol 46 (8) ◽  
pp. 1015-1019 ◽  
Author(s):  
Hans Wolkers ◽  
Bernhard Schreiner ◽  
Rüdiger Staffel ◽  
Ulrich Müller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Structure Determination ◽  
Crystal Data ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cscl Type ◽  
Type Lattice ◽  
Close Contacts

(PPh4)2Te4 has been prepared by the reaction of Na2Te3 with PPh4Cl in DMF solution in the presence of MnCl2 or FeCl2. The compound forms dark red crystals, which were characterized by IR spectroscopy as well as by an X-ray crystal structure determination (6109 observed independent reflections, R = 0.030). Crystal data: triclinic, space group PĪ, Z = 2, a = 1046.7(2), b = 1130.1(2), c = 1967.8(4) pm, α = 93.63(3), β = 90.43(3), γ = 108.89(3)° at —60 °C. The cations are grouped in pairs (PPh4+)2 around inversion centres, each pair being surrounded by eight Te42- ions, arranged as in the CsCl type lattice. The chain-like Te42- ions have no close contacts with one another.

3,5-Diphenyl-1,2-dithiolium-hydrogensulfat – Bildung und Struktur / 3,5-Diphenyl-1,2-dithiolium Hydrogensulphate – Synthesis and Structure

1992 ◽  
Vol 47 (11) ◽  
pp. 1501-1504 ◽  
Author(s):  
Erhard Uhlemann, ◽  
Frank Weller
Keyword(s):  
Hydrogen Bonding ◽  
Thionyl Chloride ◽  
Structure Determination ◽  
Helical Structure ◽  
Acetonitrile Solution ◽  
Crystal Data ◽  
Space Group ◽  
X Ray

3,5-Diphenyl-1,2-dithiolium hydrogensulphate was prepared by the reaction of bis(thiodibenzoylmethanato)-nickel(II) with thionyl chloride in acetonitrile solution. The compound was characterized by X-ray structure determination (1261 observed, independent reflexions, R = 0,056). Crystal data: a = 543,1(1), b = 1605,7(1), c = 1678,9(2) pm; space group P 212121, Z = 4. By hydrogen bonding the hydrogensulphate ions form chains of weakly helical structure.

Synthese und Kristallstruktur des cyclischen Hydrazido-Komplexes {Fe2Cl4[(NSiMe3)(CPh)]2N2} / Synthesis and Crystal Structure of the Cyclic Hydrazido Complex {Fe2Cl4[(NSiMe3)(CPh)]2N2}

1989 ◽  
Vol 44 (4) ◽  
pp. 495-498 ◽  
Author(s):  
Wolfgang Hiller ◽  
Eva Hartmann ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Structure Determination ◽  
Ir Spectrum ◽  
Title Compound ◽  
Crystal Data ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Data Space ◽  
Moisture Sensitive

The title compound has been prepared by the reaction of FeCl3 with N, N, N′-tris(trimethylsilyl) benzamidine in CH2Cl2 solution as dark red, moisture-sensitive crystals. The complex was characterized by its IR spectrum as well as by an X-ray structure determination.Crystal data: space group P21/n, Z = 2 (1178 observed independent reflexions, R = 0.089). Lattice dimensions (20 °C): a = 1240.2(2), b = 645.7(3), c = 1779.7(3) pm, β = 91.31(2)°. The compound forms centrosymmetric molecules, in which the iron atoms are members of two fused planar heterocycles with the NN group as the com m on edge. The NN bond length (142.5(9) pm) is very close to the NN bond length of hydrazine.

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