Crystallography Open Database

Information card for entry 4348176

Preview

Coordinates	4348176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H119 Br Co O31 Ti11
Calculated formula	C51 H119 Br Co O31 Ti11
SMILES	Br[Co]123[O]4[Ti]567([O]8[Ti]9%10([O]5C(C)C)(OC(C)C)[O](C(C)C)[Ti]58(OC(C)C)([O]6C(C)C)[O]6[Ti]8%11([O]%10[Ti]%10([O]19)(OC(C)C)[O]2[Ti]129([O]%12[Ti]%13([O]8%10)([O]%11[Ti]86([O]5[Ti]56([O]7[Ti]4(OC(C)C)([O]6[Ti]%12([O]85)([O]%13C(C)C)(OC(C)C)[O]9C(C)C)[O]31)OC(C)C)OC(C)C)([O]2C(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C
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	15.0664 ± 0.0016 Å
b	13.9101 ± 0.0014 Å
c	20.852 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4370.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1113
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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.	4348176.cif