Crystallography Open Database

Information card for entry 4335857

Preview

Coordinates	4335857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109.2 H90 N15.6 O34 Ti8
Calculated formula	C109.2 H90 N15.6 O34 Ti8
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	15.408 ± 0.003 Å
b	18.837 ± 0.004 Å
c	20.55 ± 0.004 Å
α	90°
β	100.76 ± 0.03°
γ	90°
Cell volume	5860 ± 2 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
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	0.0927
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2303
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.70001 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335857.cif
101810	2014-02-18	cif/ Adding structures of 4335857 via cif-deposit CGI script.	4335857.cif