Crystallography Open Database

Information card for entry 4003339

Preview

Coordinates	4003339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H59 Br Cu N O12 P2 Ti3
Calculated formula	C45 H59 Br Cu N O12 P2 Ti3
Title of publication	Titanium‒Oxo Cluster Based Precise Assembly for Multidimensional Materials
Authors of publication	Fang, Wei-Hui; Wang, Jian-Fang; Zhang, Lei; Zhang, Jian
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	7
Pages of publication	2681
a	12.1894 ± 0.001 Å
b	12.9651 ± 0.0011 Å
c	18.4828 ± 0.0015 Å
α	91.798 ± 0.001°
β	106.513 ± 0.003°
γ	106.143 ± 0.003°
Cell volume	2670.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
231525 (current)	2019-11-22	cif/ Adding structures of 4003333, 4003334, 4003335, 4003336, 4003337, 4003338, 4003339, 4003340, 4003341, 4003342, 4003343, 4003344, 4003345, 4003346, 4003347, 4003348, 4003349 via cif-deposit CGI script.	4003339.cif