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The Crystal Structure of Ethylenebis(biguanidine)nickel(II) Dichloride Monohydrate

Holian, Brad Lee and Marsh, Richard E. (1970) The Crystal Structure of Ethylenebis(biguanidine)nickel(II) Dichloride Monohydrate. Acta crystallographica. Section B, Structural crystallography and crystal chemistry, 26 (8). pp. 1049-1058. ISSN 0567-7408. https://resolver.caltech.edu/CaltechAUTHORS:20161006-151430586

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Abstract

The crystal structure of ethylenebis(biguanidine)nickel(II) dichloride monohydrate, Ni(C_6H_(16)N_(10))Cl_2.H_2O, has been determined and refined on the basis of three-dimensional intensity data collected on an automated diffractometer. The crystals are monoclinic, space group P2_1/c, with cell dimensions ɑ = 6-911, b = 11·678, c = 18·055 Å, β = 101·39°; there are four molecules in the cell. The structure was determined by Patterson methods and refined by least-squares to an R index of 0·048 and a goodness-of-fit of 1·11 for 2879 reflections of non-zero weight. The resulting standard deviations in the atomic positions are about 0·002-0·003 A for the C, N and 0 atoms, 0·02-0·03 Å for the H atoms and less than 0·001 Å for Ni and CI-. The organic ligand is tetradentate and forms a square-planar array about the central nickel atom; the average Ni-N distance is 1 ·865 Å. Chemically equivalent bonds are equal in length within experimental error, and the bond distances have been satisfactorily correlated with molecular-orbital and valencebond descriptions of the cation. All available hydrogen atoms are involved in hydrogen bonds to chloride ions or water molecules. An interesting feature is that, in spite of considerable double-bond character in the C-N bonds, many of the hydrogen atoms are displaced appreciably from the plane of the cation toward the hydrogen-bond acceptors; the bonding about the nitrogen atoms thus becomes pyramidal.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1107/S0567740870003606DOIArticle
http://scripts.iucr.org/cgi-bin/paper?S0567740870003606PublisherArticle
Additional Information:© 1970 International Union of Crystallography. Received 7 May 1969. This investigation was supported in part by Research Grant GB-4775 from the National Science Foundation. We are grateful to Dr B. D. Sharma for providing the crystals and for advice and assistance in the early stages of the investigation, and to the National Science Foundation for financial support.
Funders:
Funding AgencyGrant Number
NSFGB-4775
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics3847
Issue or Number:8
Record Number:CaltechAUTHORS:20161006-151430586
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20161006-151430586
Official Citation:The crystal structure of ethylenebis(biguanidine)nickel(II) dichloride monohydrate B. L. Holian and R. E. Marsh Acta Cryst. (1970). B26, 1049-1058 doi: 10.1107/S0567740870003606
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70932
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 Oct 2016 22:23
Last Modified:03 Oct 2019 16:02

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