Crystallography Open Database

Information card for entry 4316672

Preview

Coordinates	4316672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N2 Ni O5
Calculated formula	C24 H30 N2 Ni O5
SMILES	[C@H]12[C@H](CCCC1)[N]1=Cc3c(c(ccc3)OCC)O[Ni]31[N]2=Cc1cccc(c1O3)OCC.O
Title of publication	Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental Ligand (Ln = Ce-Yb)
Authors of publication	Arpita Jana; Samit Majumder; Luca Carrella; Malabika Nayak; Thomas Weyhermueller; Supriya Dutta; Dieter Schollmeyer; Eva Rentschler; Rajesh Koner; Sasankasekhar Mohanta
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9012 - 9025
a	12.737 ± 0.007 Å
b	10.61 ± 0.005 Å
c	17.688 ± 0.009 Å
α	90°
β	109.88 ± 0.006°
γ	90°
Cell volume	2248 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179246 (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 4/31/66.	4316672.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316672.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316672.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' ) &	4316672.cif
10111	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316672 via cif-deposit CGI script.	4316672.cif