Crystallography Open Database

Information card for entry 7112429

Preview

Coordinates	7112429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 Fe N2 O2.5
Calculated formula	C38 H45 Fe N2 O2.5
SMILES	C1=CN(C(N1c1c(cc(C)cc1C)C)=C(C(=O)COCC)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]7[cH]8[cH]12)c1c(C)cc(cc1C)C.O(CC)CC
Title of publication	Structure and photoreactivity of stable zwitterionic group 6 metal allenyls.
Authors of publication	Santiago, Alicia; Gómez-Gallego, Mar; de Arellano, Carmen Ramírez; Sierra, Miguel A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	11
Pages of publication	1112 - 1114
a	10.7606 ± 0.001 Å
b	12.5977 ± 0.0012 Å
c	12.7837 ± 0.0012 Å
α	89.969 ± 0.002°
β	75.748 ± 0.002°
γ	85.623 ± 0.002°
Cell volume	1674.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108818
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211691 (current)	2018-10-29	cif/7: Fixing Z values and formulae	7112429.cif
180238	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24.	7112429.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on (d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7112429.cif
110079	2014-04-18	cif/ Adding structures of 7112428, 7112429 via cif-deposit CGI script.	7112429.cif