Crystallography Open Database

Information card for entry 4512241

Preview

Coordinates	4512241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H32 I12 Mn3 N4 O12
Calculated formula	C52 H32 I12 Mn3 N4 O12
Title of publication	Halogen···Halogen Interactions in the Assembly of High-Dimensional Supramolecular Coordination Polymers Based on 3,5-Diiodobenzoic Acid
Authors of publication	Li, Bo; Dong, Ming-Ming; Fan, Hui-Tao; Feng, Chao-Qiang; Zang, Shuang-Quan; Wang, Li-Ya
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6325
a	9.475 ± 0.0006 Å
b	12.2744 ± 0.0008 Å
c	16.166 ± 0.0011 Å
α	100.453 ± 0.006°
β	96.867 ± 0.006°
γ	108.149 ± 0.006°
Cell volume	1725.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0647
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512241.cif
131340	2015-02-07	cif/ Updating files of 4512233, 4512234, 4512235, 4512236, 4512237, 4512238, 4512239, 4512240, 4512241 Original log message: Adding full bibliography for 4512233--4512241.cif.	4512241.cif
126250	2014-11-05	cif/ Adding structures of 4512233, 4512234, 4512235, 4512236, 4512237, 4512238, 4512239, 4512240, 4512241 via cif-deposit CGI script.	4512241.cif