Crystallography Open Database

Information card for entry 4070806

Preview

Coordinates	4070806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H141 B30 Co3 N6 S9
Calculated formula	C99 H141 B30 Co3 N6 S9
SMILES	[Co]12345([n]6ccc(CSc7nc(nc(n7)SCc7cc[n]([Co]89%10%11%12(S[C]%13%14%15%16[BH]%17%18%19[BH]%20%21%13[BH]%13%22%14[BH]%14%23%15[BH]%15%24%25[BH]%26%17([BH]%17%18%20[BH]%18%21%13[BH]%22%14%15[BH]%24%26%17%18)[C]%16%19%23%25S8)[c]8([c]9([c]%10([c]%11([c]%128C)C)C)C)C)cc7)SCc7cc[n]([Co]89%10%11%12(S[C]%13%14%15%16[BH]%17%18%19[BH]%20%21%13[BH]%13%22%14[BH]%14%23%15[BH]%15%24%25[BH]%26%17([BH]%17%18%20[BH]%18%21%13[BH]%22%14%15[BH]%24%26%17%18)[C]%16%19%23%25S8)[c]8([c]%12([c]%11([c]%10([c]98C)C)C)C)C)cc7)cc6)(S[C]6789[BH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Self-Assembly of Trinuclear Half-Sandwich Metal (Co and Ru) Complexes Containing Ancillaryortho-Carborane-1,2-dithiolato Ligands
Authors of publication	Zhang, Jia-Sheng; Liu, Shuang; Wang, Guo-Liang; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1112
a	26.785 ± 0.013 Å
b	11.49 ± 0.006 Å
c	37.643 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	11585 ± 10 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178597 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08.	4070806.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070806.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070806.cif
42717	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070806 via cif-deposit CGI script.	4070806.cif