Crystallography Open Database

Information card for entry 2233422

Preview

Coordinates	2233422.cif
Structure factors	2233422.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiocyanato- κ<i>N</i>)zinc (2-chloro-1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')tris(thiocyanato-κ<i>N</i>)zincate
Formula	C40 H21 Cl3 N10 S4 Zn2
Calculated formula	C40 H21 Cl3 N10 S4 Zn2
SMILES	c1(ccc2ccc3ccc[n]4c3c2[n]1[Zn]14([n]2cccc3ccc4ccc(Cl)[n]1c4c23)N=C=S)Cl.c1(ccc2ccc3ccc[n]4c3c2[n]1[Zn]4(N=C=S)(N=C=S)N=C=S)Cl
Title of publication	Bis(2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)zinc (2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tris(thiocyanato-κ<i>N</i>)zincate
Authors of publication	Liu, Qing Hua; Liu, Shu Lian; Chi, Yan Hui; Shi, Jing Min
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m202
a	15.259 ± 0.002 Å
b	17.957 ± 0.003 Å
c	18.665 ± 0.003 Å
α	111.163 ± 0.002°
β	98.201 ± 0.002°
γ	111.273 ± 0.002°
Cell volume	4218.3 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1201
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2497
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
181256 (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 2/23/34.	2233422.cif 2233422.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.	2233422.cif 2233422.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233422.cif 2233422.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.	2233422.cif 2233422.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233422.cif 2233422.hkl
38211	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233422 via cif-deposit CGI script.	2233422.cif