Crystallography Open Database

Information card for entry 4111419

Preview

Coordinates	4111419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N3 O9 S Tb
Calculated formula	C12 H16 N3 O9 S Tb
Title of publication	Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
Authors of publication	Nathaniel L. Rosi; Jaheon Kim; Mohamed Eddaoudi; Banglin Chen; Michael O'Keeffe; Omar M. Yaghi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1504 - 1518
a	10.6926 ± 0.0011 Å
b	10.6727 ± 0.0011 Å
c	15.7533 ± 0.0016 Å
α	90°
β	95.865 ± 0.002°
γ	90°
Cell volume	1788.3 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.333
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
178885 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111419.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111419.cif
63018	2012-07-13	cif/ Adding structures of 4111419 via cif-deposit CGI script.	4111419.cif