Crystallography Open Database

Information card for entry 7104102

Preview

Coordinates	7104102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H180 Ga20 O80
Calculated formula	C100 H180 Ga20 O80
SMILES	[Ga]12345[O]6[Ga]789([O]2CCC[O]3[Ga]23([O]1CCC6)([O]=C(O5)C)[O]1[Ga]56%10([O]([Ga]%11%12([O]6CCC[O]25)([O]=C(O%10)C)[O]2[Ga]56%10([O]([Ga]%13%14([O]6CCC[O]%115)(OC(=[O]%10)C)[O]5[Ga]6%10%11([O]([Ga]%15%16([O]%10CCC[O]%136)(OC(=[O]%11)C)[O]6[Ga]%10%11%13([O]([Ga]%17%18([O]%11CCC[O]%15%10)(OC(=[O]%13)C)[O]%10[Ga]%11%13%15([O]([Ga]%19%20([O]%13CCC[O]%17%11)([O]=C(O%15)C)[O]%11[Ga]%13%15%17([O]([Ga]%21%22([O]%15CCC[O]%19%13)([O]=C(O%17)C)[O]%13[Ga]%15%17%19([O]([Ga]%23%24([O]%17CCC[O]%21%15)([O]=C(O%19)C)[O]%15[Ga]%17%19%21([O]([Ga]%25%26([O]%19CCC[O]%23%17)([O]=C(O%21)C)[O]%17[Ga]%19([O]7CCC%17)([O]%25CCC[O]8%19)([O]=C(O%26)C)OC(=[O]9)C)CCC%15)[O]=C(O%24)C)CCC%13)[O]=C(O%22)C)CCC%11)[O]=C(O%20)C)CCC%10)OC(=[O]%18)C)CCC6)OC(=[O]%16)C)CCC5)OC(=[O]%14)C)CCC2)[O]=C(O%12)C)CCC1)OC(=[O]3)C)OC(=[O]4)C
Title of publication	The largest single-strand molecular wheel: Ga(20) from a targeted, diolate-induced size modification of the Ga(10)'gallic wheel'.
Authors of publication	Stamatatos, Theocharis C; Mukherjee, Shreya; Abboud, Khalil A; Christou, George
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal volume	34
Journal issue	1
Pages of publication	62 - 64
a	22.768 ± 0.005 Å
b	33.543 ± 0.007 Å
c	29.161 ± 0.007 Å
α	90°
β	97.201 ± 0.004°
γ	90°
Cell volume	22095 ± 9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.2367
Residual factor for significantly intense reflections	0.1007
Weighted residual factors for significantly intense reflections	0.221
Weighted residual factors for all reflections included in the refinement	0.258
Goodness-of-fit parameter for all reflections included in the refinement	0.817
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
205752 (current)	2018-01-26	cif/7 Fixing some Z values and formulae	7104102.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104102.cif
106664	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly.	7104102.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104102.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.	7104102.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104102.cif
828	2009-10-12	cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data.	7104102.cif