Crystallography Open Database

Information card for entry 7052386

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Coordinates	7052386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakis[2,7,12-trimethoxy-3,8,13-tris(4-pyridylmethylamino)- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]-di(acetonitrile) bis(1-phenyl-1-monocarba-6-iodo-undecaborane)tetrasilver(I) 1-phenyl-1-monocarba-6-iodo-undecaborane acetonitrile clathrate
Formula	C222 H259 Ag4 B36 I4 N37 O12
Calculated formula	C222 H259 Ag4 B36 I4 N37 O12
SMILES	[Ag]12([n]3ccc(CNc4c(cc5c(c4)Cc4cc(c6cc4Cc4cc(c(cc4C5)NCc4cc[n]([Ag]5[n]7ccc(CNc8c(cc9Cc%10c(cc(c(c%10)NCc%10cc[n]1cc%10)OC)Cc1c(Cc9c8)cc(c(c1)NCc1cc[n]([Ag]8([n]9ccc(CNc%10c(cc%11Cc%12c(cc(c(c%12)NCc%12cc[n]2cc%12)OC)Cc2c(Cc%11c%10)cc(c(c2)NCc2cc[n]([Ag]([n]%10ccc(CN6)cc%10)[n]6ccc(CNc%10c(cc%11c(c%10)Cc%10cc(c(cc%10Cc%10cc(c(cc%10C%11)NCc%10cc[n]5cc%10)OC)NCc5cc[n]8cc5)OC)OC)cc6)cc2)OC)OC)cc9)[I][B]2568[BH]9%10[BH]%11%122[BH]2%139[BH]95%10[BH]5%10%13[BH]%13%112[BH]28%12[BH]695[C]%10%132c2ccccc2)cc1)OC)OC)cc7)cc4)OC)OC)OC)cc3)[N]#CC.I[B]1234[BH]56[BH]781[BH]195[BH]526[BH]263[BH]315[BH]189[BH]472[C]631c1ccccc1.I[B]1234[BH]56[BH]781[BH]195[BH]526[BH]263[BH]347[BH]481[BH]952[C]634c1ccccc1.I[B]1234[BH]56[BH]781[BH]195[BH]526[BH]269[BH]971[BH]148[BH]352[C]691c1ccccc1.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
Title of publication	Crystal-packing motifs of [Ag4L4]4+ star-burst tetrahedra
Authors of publication	Sumby, Christopher J.; Carr, Michael J.; Franken, Andreas; Kennedy, John D.; Kilner, Colin A.; Hardie, Michaele J.
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	10
Pages of publication	1390
a	20.1481 ± 0.0019 Å
b	23.478 ± 0.003 Å
c	30.814 ± 0.003 Å
α	68.529 ± 0.005°
β	73.259 ± 0.004°
γ	65.528 ± 0.004°
Cell volume	12185 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1664
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
180077 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/23.	7052386.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052386.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052386.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052386.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052386.cif