Crystallography Open Database

Information card for entry 4314856

Preview

Coordinates	4314856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Br4 Fe2 Hg2 N8 O4
Calculated formula	C44 H36 Br4 Fe2 Hg2 N8 O4
SMILES	[n]12cc(NC(=O)[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[c]%104C(=O)Nc3c[n](ccc3)[Hg]([n]3cc(NC(=O)[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[c]%115C(=O)Nc4c[n](ccc4)[Hg]2(Br)Br)ccc3)(Br)Br)ccc1
Title of publication	Heterobimetallic Metal-Complex Assemblies Constructed from the Flexible Arm-Like Ligand 1,1'-Bis[(3-pyridylamino)carbonyl]ferrocene: Structural Versatility in the Solid State
Authors of publication	Kai-Ju Wei; Jia Ni; Yangzhong Liu
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1834 - 1848
a	19.1194 ± 0.0011 Å
b	7.2281 ± 0.0004 Å
c	17.8588 ± 0.001 Å
α	90°
β	112.504 ± 0.001°
γ	90°
Cell volume	2280.1 ± 0.2 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	0.0425
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	4314856.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314856.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314856.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' ) &	4314856.cif
7999	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314856 via cif-deposit CGI script.	4314856.cif