Crystallography Open Database

Information card for entry 4318203

Preview

Coordinates	4318203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 N18 O8 Zn
Calculated formula	C48 H64 N18 O8 Zn
SMILES	[N]1(=O)C(=N(=O)C(C1(C)C)(C)C)c1cc[n]([Zn]([n]2ccc(cc2)C2=N(C(C([N]2=O)(C)C)(C)C)=O)([n]2ccc(cc2)C2=N(C(C([N]2=O)(C)C)(C)C)=O)([n]2ccc(cc2)C2=N(=O)C(C([N]2=O)(C)C)(C)C)(N=N#N)N=N#N)cc1
Title of publication	Temperature Dependence of the Crystal Lattice Organization of Coordination Compounds Involving Nitronyl Nitroxide Radicals: A Magnetic and Structural Investigation
Authors of publication	Mohammed Fettouhi; Bassam El Ali; Abdel Moneim El-Ghanam; Stéphane Golhen; Lahcène Ouahab; Nathalie Daro; Jean-Pascal Sutter
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3705 - 3712
a	7.0908 ± 0.0005 Å
b	13.4442 ± 0.001 Å
c	14.0037 ± 0.001 Å
α	90.647 ± 0.0004°
β	101.996 ± 0.0005°
γ	94.848 ± 0.0003°
Cell volume	1300.58 ± 0.16 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179262 (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 4/31/82.	4318203.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318203.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318203.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' ) &	4318203.cif
14502	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318203 via cif-deposit CGI script.	4318203.cif