Crystallography Open Database

Information card for entry 4316800

Preview

Coordinates	4316800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 N20 Ni4 O12
Calculated formula	C52 H68 N20 Ni4 O12
SMILES	c12ccccc1C=[N]1CC[N]3(CCOCC3)[Ni]31(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N]3)[OH2])[OH2])[OH2])(O2)[OH2]
Title of publication	Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged NiII4 Cyclic Clusters
Authors of publication	Sujit Sasmal; Susanta Hazra; Parimal Kundu; Samit Majumder; Núria Aliaga-Alcalde; Eliseo Ruiz; Sasankasekhar Mohanta
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9517 - 9526
a	12.164 ± 0.003 Å
b	21.065 ± 0.005 Å
c	12.646 ± 0.003 Å
α	90°
β	109.628 ± 0.009°
γ	90°
Cell volume	3052.1 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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
179248 (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 4/31/68.	4316800.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316800.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316800.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' ) &	4316800.cif
10306	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316800 via cif-deposit CGI script.	4316800.cif