Crystallography Open Database

Information card for entry 7109301

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Coordinates	7109301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H56 B4 Cu12 I Mo4 N25 O S16
Calculated formula	C45 H56 B4 Cu12 I Mo4 N25 O S16
Title of publication	[PyH][{TpMo(mu3-S)4Cu3}4(mu12-I)]: a unique tetracubane cluster derived from the S-S bond cleavage and the iodide template effects and its enhanced NLO performances
Authors of publication	Zhen-Hong Wei; Chun-Yan Ni; Hong-Xi Li; Zhi-Gang Ren; Zhen-Rong Sun; Jian-Ping Lang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4836
a	15.803 ± 0.003 Å
b	27.09 ± 0.005 Å
c	23.606 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	10106 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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