Crystallography Open Database

Information card for entry 4316745

Preview

Coordinates	4316745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 Fe3 N6 O18
Calculated formula	C24.036 H48 Fe3 N6 O18
Title of publication	Structure Change Associated with the [MII/III1,4,7-Triazacyclononane-N,N',N''-triacetate (TCTA)]-/0 Electron Transfers (M = Mn, Fe, and Ni): Crystal Structure for [FeII(H2O)6][FeII(TCTA)]2
Authors of publication	Thomas L. Hatfield; Richard J. Staples; David T. Pierce
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9312 - 9320
a	12.53 ± 0.003 Å
b	12.53 ± 0.003 Å
c	12.656 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1720.8 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
179247 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67.	4316745.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4316745.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316745.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316745.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316745.cif
10251	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316745 via cif-deposit CGI script.	4316745.cif