Crystallography Open Database

Information card for entry 7102994

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Coordinates	7102994.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C252 H264 Mn32 P4 Se50
Calculated formula	C252 H264 Mn32 P4 Se50
SMILES	c1(ccccc1)[Se]1[Mn]23[Se]45[Mn]67[Se]89[Mn]%10%11[Se]%12%13[Mn]%14%15[Se]%16%17[Mn]%184[Se]4%19[Mn]%20%21[Se](c%22ccccc%22)[Mn]%225[Se]5[Mn]%239[Se](c9ccccc9)[Mn]9([Se]%247[Mn]71[Se](c1ccccc1)[Mn]([P](CCC)(CCC)CCC)([Se]9c1ccccc1)[Se](c1ccccc1)[Mn]1%24[Se](c9ccccc9)[Mn]9%24[Se]6%14[Mn]6([Se]2[Mn]2%16[Se](c%14ccccc%14)[Mn]4([Se](c4ccccc4)[Mn]([P](CCC)(CCC)CCC)([Se]%20c4ccccc4)[Se](c4ccccc4)[Mn]4%19[Se](c%14ccccc%14)[Mn]%14%16[Se]%19[Mn]%20%12[Se](c%12ccccc%12)[Mn]%12([Se]%25%10[Mn]%10([Se](c%26ccccc%26)[Mn]8([Se]9[Mn]%13([Se](c8ccccc8)[Mn]8([Se]9%15[Mn]([Se](c%13ccccc%13)[Mn]%17%19[Se]4c4ccccc4)([Se](c4ccccc4)[Mn]([P](CCC)(CCC)CCC)([Se]8c4ccccc4)[Se](c4ccccc4)[Mn]9([Se]6c4ccccc4)[Se]2c2ccccc2)[Se]%20c2ccccc2)[Se]%24c2ccccc2)[Se]%10c2ccccc2)[Se]1c1ccccc1)[Se](c1ccccc1)[Mn]([P](CCC)(CCC)CCC)([Se]%12c1ccccc1)[Se](c1ccccc1)[Mn]%25([Se](c1ccccc1)[Mn]5([Se]%21c1ccccc1)[Se]%11%18%16)[Se]%23c1ccccc1)[Se]%14c1ccccc1)[Se]3c1ccccc1)[Se]7c1ccccc1)[Se]%22c1ccccc1
Title of publication	Synthesis, structure and physical properties of the manganese(ii) selenide/selenolate cluster complexes [Mn(32)Se(14)(SePh)(36)(PnPr(3))(4)] and [Na(benzene-15-crown-5)(C(4)H(8)O)(2)](2)[Mn(8)Se(SePh)(16)].
Authors of publication	Eichhöfer, Andreas; Wood, Paul T; Viswanath, Raghavan N; Mole, Richard A
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	13
Pages of publication	1596 - 1598
a	22.272 ± 0.003 Å
b	22.272 ± 0.003 Å
c	22.272 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11049 ± 2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	195
Hermann-Mauguin space group symbol	P 2 3
Hall space group symbol	P 2 2 3
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.8 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7102994.cif
180131	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 7/10/29.	7102994.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.	7102994.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102994.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.	7102994.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	7102994.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102994.cif
686	2009-04-27	Depositing 857 CIFs from Chem-Comm-2008.	7102994.cif