Crystallography Open Database

Information card for entry 2235974

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Structure parameters

Chemical name	<i>catena</i>-Poly[[(2-{[2-(dimethylammonio)ethyl]iminomethyl}pyridine- κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)manganese(II)]- μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Formula	C13 H16 Mn N6 S3
Calculated formula	C13 H16 Mn N6 S3
SMILES	c1cccc2C=[N](CC[NH+](C)C)[Mn](N=C=S)([n]12)(N=C=S)N=C=S
Title of publication	<i>catena</i>-Poly[[(2-{[2-(dimethylammonio)ethyl]iminomethyl}pyridine-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)manganese(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Authors of publication	Wang, Jun; Zhu, Wubiao; Li, Jichang
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	8
Pages of publication	m1131
a	8.5603 ± 0.0012 Å
b	11.0699 ± 0.0015 Å
c	37.346 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3539 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.098
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	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181281 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59.	2235974.cif 2235974.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235974.cif 2235974.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235974.cif 2235974.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235974.cif 2235974.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235974.cif 2235974.hkl
66060	2012-09-06	cif/ Adding structures of 2235974 via cif-deposit CGI script.	2235974.cif