Crystallography Open Database

Information card for entry 4332410

Preview

Coordinates	4332410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H68 N4 Si Ti3 Zn
Calculated formula	C45 H68 N4 Si Ti3 Zn
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]7([c]5([c]4([c]39C)C)C)C)C)[NH]1[Zn]1(C3(C=CC=C3)[Si](C)(C)C)N6[Ti]45672([c]2([c]4([c]5([c]6([c]72C)C)C)C)C)[NH]81)C)C)C)C.c1c(cccc1)C
Title of publication	Cube-Type Nitrido Complexes Containing Titanium and Zinc/Copper
Authors of publication	Martín, Avelino; Martínez-Espada, Noelia; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	17
Pages of publication	6901 - 6911
a	18.9029 ± 0.0017 Å
b	11.0693 ± 0.0018 Å
c	22.51 ± 0.002 Å
α	90°
β	101.875 ± 0.007°
γ	90°
Cell volume	4609.2 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2309
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332410.cif
98300	2014-01-29	cif/ Adding structures of 4332409, 4332410, 4332411, 4332412 via cif-deposit CGI script.	4332410.cif