Crystallography Open Database

Information card for entry 4510291

Preview

Coordinates	4510291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Mn N4 S2
Calculated formula	C16 H18 Mn N4 S2
SMILES	[Mn](N=C=S)(N=C=S)([n]1ccc(cc1)CC)[n]1ccc(cc1)CC
Title of publication	Synthesis, Structures, Polymorphism, and Magnetic Properties of Transition Metal Thiocyanato Coordination Compounds
Authors of publication	Wöhlert, Susanne; Runčevski, Tomče; Dinnebier, Robert E.; Ebbinghaus, Stefan G.; Näther, Christian
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1902
a	5.7737 ± 0.0004 Å
b	18.3907 ± 0.001 Å
c	8.5647 ± 0.0006 Å
α	90°
β	96.165 ± 0.008°
γ	90°
Cell volume	904.16 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0375
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179649 (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 4/51/02.	4510291.cif
109021	2014-04-07	cif/ Adding structures of 4510291 via cif-deposit CGI script.	4510291.cif