Crystallography Open Database

Information card for entry 4338205

Preview

Coordinates	4338205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 Fe N4 P2
Calculated formula	C23 H36 Fe N4 P2
SMILES	[Fe]123([P](C)(C)C)([P](C)(C)C)[n]4ccccc4C[N]1=C(C=C([N]2=Cc1[n]3cccc1)C)C
Title of publication	Iron Complexes Derived from {nacnac-(CH2py)2}(-) and {nacnac-(CH2py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox Noninnocence.
Authors of publication	Williams, Valerie A.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Lobkovsky, Emil B.; Cundari, Thomas R.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4459 - 4474
a	10.1579 ± 0.0008 Å
b	16.4764 ± 0.0012 Å
c	15.078 ± 0.0011 Å
α	90°
β	103.175 ± 0.003°
γ	90°
Cell volume	2457.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4338204
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179485 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82.	4338205.cif
115770	2014-06-05	cif/ Updating files of 4338204, 4338205, 4338206, 4338207 Original log message: Adding full bibliography for 4338204--4338207.cif.	4338205.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -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 (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4338205.cif
111621	2014-04-25	cif/ Adding structures of 4338204, 4338205, 4338206, 4338207 via cif-deposit CGI script.	4338205.cif