Crystallography Open Database

Information card for entry 4104615

Preview

Coordinates	4104615.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(K-crypt)3[Ge9-(C(CH3)=CHCH2CH3)]0.5[Ge9-(C(CH2CH3)=CHCH3)]0.5 0.4bz
Formula	C60.25 H116.1 Ge9 K3 N6 O18
Calculated formula	C60.254 H116.103 Ge9 K3 N6 O18
Title of publication	Functionalization of Nine-Atom Deltahedral Zintl Ions with Organic Substituents: Detailed Studies of the Reactions
Authors of publication	Michael W. Hull; Slavi C. Sevov
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9026 - 9037
a	14.2449 ± 0.0004 Å
b	14.3354 ± 0.0004 Å
c	20.8288 ± 0.0006 Å
α	94.688 ± 0.002°
β	94.819 ± 0.002°
γ	102.3 ± 0.002°
Cell volume	4119.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0654
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104615.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104615.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104615.cif
29641	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104615 via cif-deposit CGI script.	4104615.cif