Crystallography Open Database

Information card for entry 2227900

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Structure parameters

Chemical name	Di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>- bis[bis(2-methyl-1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(thiocyanato- κ<i>N</i>)cadmium(II)]
Formula	C36 H32 Cd2 N12 S4
Calculated formula	C36 H32 Cd2 N12 S4
SMILES	Cc1[n](c2c(cccc2)[nH]1)[Cd]1([n]2c(C)[nH]c3c2cccc3)(N=C=S)N=C=[S][Cd]([n]2c(C)[nH]c3ccccc23)([n]2c(C)[nH]c3ccccc23)(N=C=S)N=C=[S]1
Title of publication	Di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[bis(2-methyl-1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(thiocyanato-κ<i>N</i>)cadmium(II)]
Authors of publication	A. Shaker, Shayma; Khaledi, Hamid; Mohd Ali, Hapipah
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1464
a	18.1519 ± 0.0011 Å
b	10.2098 ± 0.0006 Å
c	21.7385 ± 0.0013 Å
α	90°
β	97.864 ± 0.001°
γ	90°
Cell volume	3990.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
181200 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79.	2227900.cif 2227900.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227900.cif 2227900.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227900.cif 2227900.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.	2227900.cif 2227900.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227900.cif 2227900.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227900.cif 2227900.hkl
4937	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227900 via cif-deposit CGI script.	2227900.cif