Crystallography Open Database

Information card for entry 4317488

Preview

Coordinates	4317488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H20 F28 Fe2 N6 Ni O12
Calculated formula	C44 H20 F24 Fe2 N6 Ni O12
SMILES	[Fe]123(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)[O]=C1c3cccc[n]3[Ni]345(N6C(c7[n]3cccc7)=[O][Fe]37([O]=C6c6[n]5cccc6)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)N1C(=[O]2)c1[n]4cccc1
Title of publication	Syntheses, Structures, and Properties of Trinuclear Complexes [M(bpca)2{M'(hfac)2}2], Constructed with the Complexed Bridging Ligand [M(bpca)2] [M, M' = Ni(II), Mn(II); Cu(II), Mn(II); Fe(II), Mn(II); Ni(II), Fe(II); and Fe(II), Fe(II); Hbpca = Bis(2-pyridylcarbonyl)amine, Hhfac = Hexafluoroacetylacetone]
Authors of publication	Asako Kamiyama; Tomoko Noguchi; Takashi Kajiwara; Tasuku Ito
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	507 - 512
a	16.5975 ± 0.0008 Å
b	16.5975 ± 0.0008 Å
c	18.8733 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5199.2 ± 0.5 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179254 (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 4/31/74.	4317488.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317488.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317488.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' ) &	4317488.cif
12209	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4317488 via cif-deposit CGI script.	4317488.cif