Crystallography Open Database

Information card for entry 4348184

Preview

Coordinates	4348184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H135 Ca Cl O33 Ti11
Calculated formula	C57 H135 Ca Cl O33 Ti11
SMILES	[Ti]123([O]4[Ti]56([O]1[Ti]178([O]9[Ti]%10%11([O]%12[Ti]%13%14([O]%15[Ti]%16%12([O]%11[Ti]%11([O]5[Ti]5%12([O]%17[Ti]%184([O]3[Ca]3([O]2[Ti]9([O]%10C(C)C)(OC(C)C)([O]%143)[O]8C(C)C)([O]%13[Ti]%15%17([O]%18C(C)C)([O]5C(C)C)OC(C)C)([OH]C(C)C)Cl)([O]%12C(C)C)OC(C)C)([O]%16%11)OC(C)C)([O]61)OC(C)C)OC(C)C)OC(C)C)([O]7C(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C.CC(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	15.036 ± 0.004 Å
b	15.163 ± 0.004 Å
c	39.981 ± 0.01 Å
α	90°
β	92.091 ± 0.003°
γ	90°
Cell volume	9109 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.1975
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2747
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4348184.cif