Crystallography Open Database

Information card for entry 7049027

Preview

Coordinates	7049027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H132 K12 N36 O61 Ti12
Calculated formula	C87 H120 K12 N36 O61 Ti12
Title of publication	Synthesis, structural and physicochemical characterization of a new type Ti<sub>6</sub>-oxo cluster protected by a cyclic imide dioxime ligand.
Authors of publication	Passadis, Stamatis S.; Hadjithoma, Sofia; Kalampounias, Angelos G.; Tsipis, Athanassios C.; Sproules, Stephen; Miras, Haralampos N.; Keramidas, Anastasios D.; Kabanos, Themistoklis A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	17
Pages of publication	5551 - 5559
a	20.265 ± 0.005 Å
b	20.265 ± 0.005 Å
c	13.335 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	4743 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1463
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2615
Weighted residual factors for all reflections included in the refinement	0.3239
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224101 (current)	2019-11-07	cif/ Updating files of 7049027 Original log message: Adding full bibliography for 7049027.cif.	7049027.cif
213651	2019-02-15	cif/ Adding structures of 7049027 via cif-deposit CGI script.	7049027.cif