Crystallography Open Database

Information card for entry 4300008

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Coordinates	4300008.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-bis(diphenylphosphino)propane maleneonitrilediselenolate nickel(ii)
Chemical name	1,3-bis(diphenylphosphino)propane cis-1,2-dicyano,1,2-diselenato-ethene-Se-Se-nickel(ii)
Formula	C31 H26 N2 Ni P2 Se2
Calculated formula	C31 H26 N2 Ni P2 Se2
SMILES	C1(=C(C#N)[Se][Ni]2([P](c3ccccc3)(c3ccccc3)CCC[P]2(c2ccccc2)c2ccccc2)[Se]1)C#N
Title of publication	Facile Syntheses and Structures of New Metal-Maleonitrilediselenolates [K([2.2.2]-cryptand)]3[Ag(Se2C2(CN)2)(Se6)], [K([2.2.2]-cryptand)]2[Ni(Se2C2(CN)2)2], and Ni(dppp)(Se2C2(CN)2)
Authors of publication	Craig C. McLauchlan; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1046 - 1048
a	12.4004 ± 0.0007 Å
b	15.4068 ± 0.0009 Å
c	15.4512 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2952 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171491 (current)	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4300008.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300008.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300008.cif
19561	2011-05-20	cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files	4300008.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300008.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300008.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300008.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300008.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300008.cif