Crystallography Open Database

Information card for entry 4329180

Preview

Coordinates	4329180.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BMOF-1-dcppy-10.2EtOAc
Formula	C34 H20 N6 O8 Zn2
Calculated formula	C33.91 H20 N4 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	14.02 ± 0.002 Å
b	15.082 ± 0.002 Å
c	15.121 ± 0.002 Å
α	76.892 ± 0.002°
β	86.55 ± 0.002°
γ	83.446 ± 0.002°
Cell volume	3091.7 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.122
Residual factor for significantly intense reflections	0.1007
Weighted residual factors for significantly intense reflections	0.2654
Weighted residual factors for all reflections included in the refinement	0.2853
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4329180.cif
78220	2013-04-01	cif/ Adding structures of 4329180 via cif-deposit CGI script.	4329180.cif