Crystallography Open Database

Information card for entry 4329179

Preview

Coordinates	4329179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BMOF-1-bpdc-12.6EtOAc
Formula	C38 H24 N2 O8 Zn2
Calculated formula	C38 H24 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	14.071 ± 0.005 Å
b	15.265 ± 0.005 Å
c	15.351 ± 0.006 Å
α	88.337 ± 0.013°
β	85.779 ± 0.014°
γ	85.205 ± 0.011°
Cell volume	3276 ± 2 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 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	0.0997
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1801
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	4329179.cif
78219	2013-04-01	cif/ Adding structures of 4329179 via cif-deposit CGI script.	4329179.cif