Crystallography Open Database

Information card for entry 4503581

Preview

Coordinates	4503581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Mn N4 O6
Calculated formula	C21 H14 Mn N4 O6
Title of publication	Self-Penetrating and Interpenetrating 3D Metal−Organic Frameworks Constructed from the Rigid 1,4-Bis(1-imidazolyl)-benzene Ligand and Aromatic Carboxylate
Authors of publication	Qi, Yan; Che, Yun-Xia; Zheng, Ji-Min
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3602
a	12.719 ± 0.003 Å
b	10.405 ± 0.002 Å
c	16.21 ± 0.003 Å
α	90°
β	113.52 ± 0.03°
γ	90°
Cell volume	1967 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503581.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503581.cif
41645	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503581 via cif-deposit CGI script.	4503581.cif