Crystallography Open Database

Information card for entry 7120881

7120880 << 7120881 >> 7120882

Preview

Coordinates	7120881.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Local reference Estr. 1039, "Pt4"
Chemical name	compound 1
Formula	C86 H88 Cl40 N2 O6 Pt4
Calculated formula	C86 H84 Cl40 N2 O6 Pt4
SMILES	[Pt]123(O[Pt]([O]1[Pt]([O]2[Pt](O3)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)C.O=C(C)C
Title of publication	A route to small clusters: a twisted half-hexagram-shaped M4(OH)4 cluster and its capacity for hosting closed-shell metals
Authors of publication	Ara, I.; García-Monforte, M. A.; González, R.; Falvello, L. R.; Tomás, M.
Journal of publication	Chemical Communications
Year of publication	2017
a	50.3157 ± 0.0009 Å
b	13.2707 ± 0.0002 Å
c	17.5344 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	11708.1 ± 0.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
203399 (current)	2017-11-21	cif/ Adding structures of 7120880, 7120881 via cif-deposit CGI script.	7120881.cif