Crystallography Open Database

Information card for entry 1519029

1519028 << 1519029 >> 1519030

Preview

Coordinates	1519029.cif

Structure parameters

Formula	C62 H156 Cl4 Cr12 P10 S16
Calculated formula	C60 Cl4 Cr12 P10 S16
SMILES	[Cr]1234567([Cr]89%10%11%12([Cr]%13%14%15%161([Cr]1%17%18%192([Cr]2%2038([Cr]3%131([S]%15%18)([S]%192)([S]%11%16)S12[Cr]8%11%13%15%16([Cr]%18%19%21%22%23%24([Cr]%25%26%27%288([Cr]8%29%30%31%18([Cr]%181%11%19([Cr]2%258([S]%16%27)(S%12%203)([S]%28%30)[S]%31%18)([S]%15%22)([S]%24%29)[P](CC)(CC)CC)([S]%23%26)[P](CC)(CC)CC)([S]%13%21)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC)([S]5%10)([S]7%17)[P](CC)(CC)CC)([S]6%14)[P](CC)(CC)CC)([S]49)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC.ClCCl.ClCCl
Title of publication	Synthesis, structure, FAB mass spectrum, and magnetic property of a dodecanuclear cluster complex of chromium with hybrido ligands [Cr12S16(H)2(PEt3)10]
Authors of publication	Kamiguchi, S.; Imoto, H.; Saito, T.; Chihara, T.
Journal of publication	Solid State Sciences
Year of publication	1999
Journal volume	1
Pages of publication	497 - 508
a	14.697 ± 0.006 Å
b	14.733 ± 0.005 Å
c	14.238 ± 0.005 Å
α	96.6 ± 0.03°
β	109.77 ± 0.03°
γ	65.69 ± 0.03°
Cell volume	2642.9 ± 1.9 Å³
Ambient diffraction temperature	207 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 significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.042
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519029.cif
135271	2015-04-14	cif/ Adding structures of 1519029 via cif-deposit CGI script.	1519029.cif