Crystallography Open Database

Information card for entry 4339000

Preview

Coordinates	4339000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 F6 N Ni P3 S
Calculated formula	C28 H30 F6 N Ni P3 S
SMILES	[Ni]12(SCC[NH2]2)[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Nickel-cysteine binding supported by phosphine chelates.
Authors of publication	Desrochers, Patrick J.; Duong, Davis S.; Marshall, Ariel S.; Lelievre, Stacey A.; Hong, Bonnie; Brown, Josh R.; Tarkka, Richard M.; Manion, Jerald M.; Holman, Garen; Merkert, Jon W.; Vicic, David A.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9221 - 9233
a	19.919 ± 0.006 Å
b	13.482 ± 0.004 Å
c	22.577 ± 0.007 Å
α	90°
β	92.851 ± 0.007°
γ	90°
Cell volume	6056 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179493 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/90.	4339000.cif
158274	2015-09-24	cif/4 Fixing wrong Z values and formulae	4339000.cif
117059	2014-06-14	cif/ Adding structures of 4339000 via cif-deposit CGI script.	4339000.cif