Crystallography Open Database

Information card for entry 4335859

Preview

Coordinates	4335859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 N6 O24 Ti6
Calculated formula	C60 H78 N6 O24 Ti6
Title of publication	Nonporous Titanium-Oxo Molecular Clusters That Reversibly and Selectively Adsorb Carbon Dioxide
Authors of publication	Keunil Hong; Hyungphil Chun
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9705 - 9707
a	19.574 ± 0.002 Å
b	19.574 ± 0.002 Å
c	19.574 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7499.6 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2654
Weighted residual factors for all reflections included in the refinement	0.2861
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179461 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/58.	4335859.cif
101812	2014-02-18	cif/ Adding structures of 4335859 via cif-deposit CGI script.	4335859.cif