Experimental charge density of octafluoro-1,2-dimethylenecyclobutane: atomic volumes and charges in a perfluorinated hydrocarbonElectronic supplementary information (ESI) available: Crystallographic data (single crystal data) in cif format (CCDC reference number 195109), multipole population coefficients and a modified version of Table 2 containing in addition bond energies T, V and H. See http://www.rsc.org/suppdata/ob/b2/b208704a/

2002 ◽  
Vol 1 (2) ◽  
pp. 409-414 ◽  
Author(s):  
Dieter Lentz ◽  
Mona Patzschke ◽  
Ansgar Bach ◽  
Stephan Scheins ◽  
Peter Luger
Keyword(s):  
Single Crystal ◽  
Charge Density ◽  
Crystallographic Data ◽  
Supplementary Information ◽  
Crystal Data ◽  
Bond Energies ◽  
Reference Number ◽  
Experimental Charge Density

[Rh(C7H8)(PPh3)Cl]: an experimental charge-density study

2008 ◽  
Vol 64 (5) ◽  
pp. 550-557 ◽  
Author(s):  
Hazel A. Sparkes ◽  
Simon K. Brayshaw ◽  
Andrew S. Weller ◽  
Judith A. K. Howard
Keyword(s):  
High Resolution ◽  
Single Crystal ◽  
Charge Density ◽  
Organometallic Complexes ◽  
Rhodium Complexes ◽  
Crystal Data ◽  
Metal Centre ◽  
Density Analysis ◽  
Density Study ◽  
Experimental Charge Density

In order to gain a deeper understanding into the bonding situation in rhodium complexes containing rhodium–carbon interactions, the experimental charge-density analysis for [Rh(C7H8)(PPh3)Cl] (1) is reported. Accurate, high-resolution (sin θ/λ = 1.08 Å−1), single-crystal data were obtained at 100 K. The results from the investigation were interesting in relation to the interactions between the rhodium metal centre and the norbornadiene fragment and illustrate the importance of such analyses in studying bonding in organometallic complexes.

Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C7H8)(P t Bu3)Cl] and [Rh(C7H8)(PCy3)Cl]

2010 ◽  
Vol 66 (5) ◽  
pp. 503-514 ◽  
Author(s):  
Hazel A. Sparkes ◽  
Adrian B. Chaplin ◽  
Andrew S. Weller ◽  
Judith A. K. Howard
Keyword(s):  
High Resolution ◽  
Transition Metal ◽  
Single Crystal ◽  
Charge Density ◽  
Rhodium Complexes ◽  
Metal Compounds ◽  
Potential Applications ◽  
Resolution Single ◽  
Experimental Charge Density ◽  
Insight Into

Rhodium complexes have potential uses in both catalysis and promoting the cleavage of C—C bonds. In order to further our understanding of these species and their potential applications, it is vital to obtain insight into the bonding within the species, particularly the Rh—C interactions, and to this end experimental charge-density studies have been undertaken on the title complexes. High-resolution single-crystal datasets to sin θ/λ = 1.06 Å−1 were obtained at 100 K and analysed using Bader's `Atoms in Molecules' (AIM) approach. The results of the studies have provided unique insights into the bonding involving rhodium and highlight the importance of undertaking such investigations for transition metal compounds.

Basic crystallographic data of anhydrous hexaamidocyclotriphosphazene and its monohydrate

1981 ◽  
Vol 46 (7) ◽  
pp. 1625-1628
Author(s):  
Milan Kouřil ◽  
Zdirad Žák
Keyword(s):  
Single Crystal ◽  
Least Squares ◽  
Least Squares Method ◽  
Lattice Parameters ◽  
Crystallographic Data ◽  
Crystal Data ◽  
Space Groups

Powder photographs of (PN(NH2)2)3 and (PN(NH2)2)3.H2O were indexed based on the lattice parameters obtained from the single crystal data, and the parameters were refined by using the least-squares method. The space groups belonging to the two crystalline substances are Pcba (Z = 8) and P1 (P1) (Z = 2), respectively.

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