Crystallography Open Database

Information card for entry 7004200

Preview

Coordinates	7004200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60 Bi5 Cl3 N16 O24
Calculated formula	C74 H60 Bi5 Cl3 N16 O24
SMILES	[O-]Cl(=O)(=O)=O.[Bi]12345[O]6[Bi]789%10[n]%11c(C%126c6cccc[n]6[Bi]6%13%14([n]%15ccccc%15C%15(c%16cccc[n]%16[Bi]%16%17(O%15)([n]%15ccccc%15C(c%15cccc[n]7%15)([O]29)[O]4%16)[n]2ccccc2C2(c4cccc[n]4[Bi]47([n]9ccccc9C(c9cccc[n]89)([O]3%10)[O]54)([n]3ccccc3C(c3cccc[n]%133)(O7)O%14)O2)O%17)O6)[O]1%12)cccc%11.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C
Title of publication	[Bi5(dpd)6⊂CH3CN](ClO4)3·3CH3CN: a supramolecular, tetrahedral pentabismuth cluster derived from a nonabismuth oxo/hydroxide
Authors of publication	Thurston, John H.; Dougherty, Michael J.; Swenson, Dale C.; Messerle, Louis
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	38
Pages of publication	5146 - 5148
a	20.306 ± 0.003 Å
b	20.306 ± 0.003 Å
c	34.684 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	12385 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.0466
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7004200.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004200.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004200.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.	7004200.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004200.cif