Crystallography Open Database

Information card for entry 7101757

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Coordinates	7101757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H257 N15 Na2 Ni16 O89
Calculated formula	C108 H209 N15 Na2 Ni16 O89
SMILES	[Ni]12345[O]67[Ni]89([N](CC7)(CC[OH]8)C)([O]72[Ni]28([O]%101[Ni]1%116([N](CC%10)(CC[OH]1)C)[O]=C([O]4[Na]14([O]3C(=[O]9)C)([O]5C(=[O]8)C)[O]3[Ni]5689[O]%10%12[Ni]%13([N](CC%12)(CC[OH]%13)C)([O]%126[Ni]6([O]%135[Ni]5%10([N](CC%13)(CC[OH]5)C)([O]=C([O]18)C)[O]=CO[Ni]158%10[O]%13%14[Ni]%15%16%17%18[O]1([Ni]1%19%20([O]%15([Ni]%15%13([N](CC%14)(CC[OH]%15)C)(OC(=O)C)[O]=C([O]%16[Na]%13%14([O]%17C(=[O]%10)C)([O]%18C(=[O]%20)C)[O]%10[Ni]%15%16%17%18[O]%20%21[Ni]%22([N](CC%21)(CC[OH]%22)C)([O]%21%16[Ni]%16([O]%22%15[Ni]%15%20([N](CC%22)(CC[OH]%15)C)([O]=C([O]%13%17)C)[O]=CO%11)([N](CC%21)(CC[OH]%16)C)(OC(=O)C)[O]=C([O]%14%18)C)(OC(=O)C)[O]=C%10C)C)CC[N]1(CC[OH]%19)C)OC(=O)C)CC[N]5(CC[OH]8)C)([N](CC%12)(CC[OH]6)C)(OC(=O)C)[O]=C([O]49)C)(OC(=O)C)[O]=C3C)C)([N](CC7)(CC[OH]2)C)OC(=O)C)OC(=O)C.N#CC.N#CC.N#CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A one-pot synthesis of a paramagnetic high-nuclearity nickel(II) cluster: an octadecanuclear Ni(II)16Na(I)2 metal aggregate.
Authors of publication	Biswas, Biplab; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	10
Pages of publication	1059 - 1061
a	19.3308 ± 0.0006 Å
b	26.0589 ± 0.0008 Å
c	36.1281 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	18199.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
180119 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/17.	7101757.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7101757.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7101757.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101757.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.	7101757.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.	7101757.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7101757.cif