Crystallography Open Database

Information card for entry 4329181

Preview

Coordinates	4329181.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DMOF-1-bpdc-6EtOAc
Formula	C36 H16 N2 O8 Zn2
Calculated formula	C35.92 H16 N2 O8 Zn2
Title of publication	Single-Atom Ligand Changes Affect Breathing in an Extended Metal-Organic Framework
Authors of publication	Phuong V. Dau; Min Kim; Sergio J. Garibay; Frédéric H. L. Münch; Curtis E. Moore; Seth M. Cohen
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5671 - 5676
a	15.21 ± 0.003 Å
b	15.21 ± 0.003 Å
c	9.6282 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2227.4 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	123
Hermann-Mauguin space group symbol	P 4/m m m
Hall space group symbol	-P 4 2
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329181.cif
78221	2013-04-01	cif/ Adding structures of 4329181 via cif-deposit CGI script.	4329181.cif