Crystallography Open Database

Information card for entry 7041414

Preview

Coordinates	7041414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H63 Cl O10 Ti3
Calculated formula	C27 H63 Cl O10 Ti3
Title of publication	The influence of halides in polyoxotitanate cages; dipole moment, splitting and expansion of d-orbitals and electron-electron repulsion.
Authors of publication	Hanf, Schirin; Matthews, Peter D.; Li, Ning; Luo, He-Kuan; Wright, Dominic S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	2
Pages of publication	578 - 585
a	12.5474 ± 0.0001 Å
b	12.5474 ± 0.0001 Å
c	49.8245 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7844.23 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191593 (current)	2017-02-04	cif/ Updating files of 7041414 Original log message: Adding full bibliography for 7041414.cif.	7041414.cif
189092	2016-12-13	cif/ Adding structures of 7041414 via cif-deposit CGI script.	7041414.cif