Crystallography Open Database

Information card for entry 7029398

Preview

Coordinates	7029398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 F6 N3 Ni P
Calculated formula	C34 H46 F6 N3 Ni P
SMILES	[Ni]1234([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Anion exchange in [Ni(η(5)-C5H4R)(Cl)(NHC)]. Counterion effect on the structure and catalytic activity.
Authors of publication	Buchowicz, Włodzimierz; Banach, Lukasz; Conder, Joanna; Guńka, Piotr A; Kubicki, Dominik; Buchalski, Piotr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	15
Pages of publication	5847 - 5857
a	10.3048 ± 0.0008 Å
b	18.3915 ± 0.001 Å
c	19.1066 ± 0.001 Å
α	75.91 ± 0.005°
β	86.934 ± 0.005°
γ	81.371 ± 0.005°
Cell volume	3471.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029398.cif
108293	2014-03-30	cif/ Adding structures of 7029398, 7029399, 7029400, 7029401 via cif-deposit CGI script.	7029398.cif