Crystallography Open Database

Information card for entry 4335858

Preview

Coordinates	4335858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H118 N6 O29 Ti6
Calculated formula	C75 H118 N6 O29 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	13.33 ± 0.003 Å
b	13.764 ± 0.003 Å
c	14.337 ± 0.003 Å
α	83.34 ± 0.03°
β	89.55 ± 0.03°
γ	61.46 ± 0.03°
Cell volume	2291.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.74999 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	4335858.cif
101811	2014-02-18	cif/ Adding structures of 4335858 via cif-deposit CGI script.	4335858.cif