Crystallography Open Database

Information card for entry 7051314

Preview

Coordinates	7051314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Fe2 N6 O S2 Zn
Calculated formula	C28 H34 Fe2 N6 O S2 Zn
Title of publication	A supramolecular analog of cyclohexane sustained by aromatic C‒H···π interactions between ferrocene moieties: molecular packing of ferrocene-containing thiosemicarbazato metal complexes
Authors of publication	Fang Chen-jie; Duan Chun-ying; He Cheng; Han Gang; Meng Qing-jin
Journal of publication	New J. Chem.
Year of publication	2000
Journal volume	24
Journal issue	9
Pages of publication	697 - 701
a	29.171 ± 0.003 Å
b	29.171 ± 0.003 Å
c	19.702 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	14519 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180067 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/13.	7051314.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051314.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051314.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051314.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7051314.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7051314.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	7051314.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7051314.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051314.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7051314.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7051314.cif