Crystallography Open Database

Information card for entry 4314862

Preview

Coordinates	4314862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H36 N13 Ni2 O24 Tb
Calculated formula	C62 H52 N13 Ni2 O23 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	10.744 ± 0.005 Å
b	35.592 ± 0.005 Å
c	19.347 ± 0.005 Å
α	90 ± 0.005°
β	101.159 ± 0.005°
γ	90 ± 0.005°
Cell volume	7258 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0825
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.23
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4314862.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314862.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314862.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' ) &	4314862.cif
8005	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314862 via cif-deposit CGI script.	4314862.cif