Crystallography Open Database

Information card for entry 7114439

Preview

Coordinates	7114439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.5 H69 B F4 N3 Na O6 Ru3
Calculated formula	C59.5 H63 B F4 N3 Na O6 Ru3
SMILES	[B]1([F][Na]23([F]1)[O]1c4c5ccc[n]4[Ru]46789%10([O]2c2[n]([Ru]%11%12%13%14%15%16([O]3c3[n](cccc3O%11)[Ru]3%11%17%18%191([c]1([cH]%17[cH]%11[c]3(C(C)C)[cH]%19[cH]%181)C)O5)[c]1([cH]%12[cH]%13[c]%14([cH]%15[cH]%161)C(C)C)C)cccc2O4)[c]1([cH]6[cH]7[c]8([cH]9[cH]%101)C(C)C)C)(F)F.c1ccccc1.c1ccccc1
Title of publication	Encapsulation of molecular Na2SiF6 by two metallacrown complexes
Authors of publication	Lehaire, Marie-Line; Scopelliti, Rosario; Severin, Kay
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	23
Pages of publication	2766
a	10.6792 ± 0.0005 Å
b	14.5923 ± 0.0008 Å
c	19.1853 ± 0.0011 Å
α	104.577 ± 0.005°
β	90.35 ± 0.004°
γ	93.685 ± 0.004°
Cell volume	2886.7 ± 0.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114439.cif
116778	2014-06-13	cif/ Adding structures of 7114439, 7114440 via cif-deposit CGI script.	7114439.cif