Crystallography Open Database

Information card for entry 4314863

Preview

Coordinates	4314863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H36 F3 N12 Ni2 O21 S Tb
Calculated formula	C55 H36 F3 N12 Ni2 O21 S Tb
Title of publication	3d-3d-4f Chain Complexes Constructed Using the Dinuclear Metallacyclic Complex [Ni2(mbpb)3]2- [H2mbpb = 1,3-Bis(pyridine-2-carboxamide)benzene] as a Ligand: Synthesis, Structures, and Magnetic Properties
Authors of publication	Enrique Colacio; María A. Palacios; Antonio Rodríguez-Diéguez; Antonio J. Mota; Juan Manuel Herrera; Duane Choquesillo-Lazarte; Rodolphe Clérac
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1826 - 1833
a	12.8938 ± 0.0007 Å
b	16.8784 ± 0.001 Å
c	28.5936 ± 0.0017 Å
α	90°
β	90.86 ± 0.003°
γ	90°
Cell volume	6222 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0589
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179228 (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 4/31/48.	4314863.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314863.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314863.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' ) &	4314863.cif
8006	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314863 via cif-deposit CGI script.	4314863.cif