Crystallography Open Database

Information card for entry 4119632

4119631 << 4119632 >> 4119633

Preview

Coordinates	4119632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H64 Cd3 Cu2 N8 O24
Calculated formula	C104 H64 Cd3.164 Cu1.836 N8 O24
Title of publication	Stepwise Transformation of the Molecular Building Blocks in a Porphyrin-Encapsulating Metal-Organic Material
Authors of publication	Zhenjie Zhang; Lukasz Wojtas; Mohamed Eddaoudi; Michael J. Zaworotko
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5982 - 5985
a	9.932 ± 0.004 Å
b	18.818 ± 0.008 Å
c	20.335 ± 0.009 Å
α	88.731 ± 0.01°
β	83.542 ± 0.009°
γ	86.247 ± 0.008°
Cell volume	3768 ± 3 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	0.841
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178967 (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 4/11/96.	4119632.cif
103807	2014-03-07	cif/ Adding structures of 4119632 via cif-deposit CGI script.	4119632.cif