Crystallography Open Database

Information card for entry 4348179

Preview

Coordinates	4348179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H127 Cl Ni O32 Ti11
Calculated formula	C54 H127 Cl Ni O32 Ti11
SMILES	C(C)(C)O[Ti]1234[O]5[Ti]67([O]1C(C)C)(OC(C)C)[O](C(C)C)[Ti]15(OC(C)C)([O]2C(C)C)[O]2[Ti]58([O]7[Ti]79([O]6[Ni]6%10(Cl)[O]3[Ti]3%11([O]4[Ti]4%12([O]1[Ti]12(OC(C)C)[O]8[Ti]28([O]%13[Ti]([O]76)([O]%10%11)(OC(C)C)([O]2C(C)C)[O](C(C)C)[Ti]%13([O]41)([O]3%12)([O]8C(C)C)OC(C)C)([O]59)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C.C(C)(C)O
Title of publication	Effects of Substitutional Dopants on the Photoresponse of a Polyoxotitanate Cluster.
Authors of publication	Hu, Junyi; Zhan, Lijie; Zhang, Guanyun; Zhang, Qun; Du, Lin; Tung, Chen-Ho; Wang, Yifeng
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8493 - 8501
a	15.0469 ± 0.0009 Å
b	13.9297 ± 0.0009 Å
c	20.9419 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4389.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1568
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	0.772
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
232810 (current)	2019-11-23	cif/ Adding structures of 4348173, 4348174, 4348175, 4348176, 4348177, 4348178, 4348179, 4348180, 4348181, 4348182, 4348183, 4348184, 4348185, 4348186, 4348187, 4348188, 4348189 via cif-deposit CGI script.	4348179.cif