Crystallography Open Database

Information card for entry 4313224

Preview

Coordinates	4313224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H57 Cl3 Cr Cu3 N15 O18
Calculated formula	C63 H54 Cl3 Cr Cu3 N15 O18
SMILES	[Cr]123(OC4C(O1)=[N]1c5ccccc5C=[N]5[Cu]61[N]=4c1c(C=[N]6CCC5)cccc1)(OC1C(O2)=[N]2[Cu]45([N]=1c1c(C=[N]5CCC[N]4=Cc4c2cccc4)cccc1)[N]#CC)OC1C(O3)=[N]2[Cu]34[N]=1c1c(C=[N]4CCC[N]3=Cc3c2cccc3)cccc1.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	A Ferromagnetically Coupled CrCu3 Tetramer and GdCu4 Pentamer with a [15]N4 Macrocylic Ligand Incorporating an Oxamido Bridge
Authors of publication	Lei Zhang; Shi-Bin Wang; Guang-Ming Yang; Jin-kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1462 - 1466
a	20.828 ± 0.006 Å
b	18.321 ± 0.005 Å
c	17.578 ± 0.005 Å
α	90°
β	91.99 ± 0.006°
γ	90°
Cell volume	6704 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.179
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
179188 (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 4/31/32.	4313224.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313224.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313224.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' ) &	4313224.cif
6293	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313224 via cif-deposit CGI script.	4313224.cif