Crystallography Open Database

Information card for entry 4333888

Preview

Coordinates	4333888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H73 N Ni O2 P2
Calculated formula	C61 H73 N Ni O2 P2
Title of publication	Achiral and Chiral PNP-Pincer Ligands with a Carbazole Backbone: Coordination Chemistry with d8 Transition Metals
Authors of publication	Nora Grüger; Lara-Isabel Rodríguez; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2050 - 2059
a	10.132 ± 0.0002 Å
b	19.6549 ± 0.0004 Å
c	13.9636 ± 0.0004 Å
α	90°
β	108.054 ± 0.002°
γ	90°
Cell volume	2643.85 ± 0.11 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179441 (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 4/33/38.	4333888.cif
99696	2014-02-03	cif/ Adding structures of 4333888 via cif-deposit CGI script.	4333888.cif