Crystallography Open Database

Information card for entry 7019462

7019461 << 7019462 >> 7019463

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Coordinates	7019462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H38 N6 S Zr
Calculated formula	C23 H38 N6 S Zr
SMILES	[Zr]123([S]=C(N3c3ccccc3)N(C)C)(n3c(ccc3CN2C(C)(C)C)C[N]1(C)C)N(C)C
Title of publication	Zirconium complexes incorporated with asymmetrical tridentate pincer type mono- and di-anionic pyrrolyl ligands: mechanism and reactivity as catalytic precursors.
Authors of publication	Hsu, Jia-Wei; Lin, Yu-Chun; Hsiao, Ching-Sheng; Datta, Amitabha; Lin, Chia-Her; Huang, Jui-Hsien; Tsai, Jing-Cherng; Hsu, Wei-Che
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	25
Pages of publication	7700 - 7707
a	9.459 ± 0.0006 Å
b	26.1531 ± 0.0016 Å
c	10.9676 ± 0.0007 Å
α	90°
β	109.209 ± 0.003°
γ	90°
Cell volume	2562.1 ± 0.3 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	5
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	0.069
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179898 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/94.	7019462.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019462.cif
62874	2012-07-09	cif/ Adding structures of 7019461, 7019462, 7019463 via cif-deposit CGI script.	7019462.cif