Crystallography Open Database

Information card for entry 8100218

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Coordinates	8100218.cif

Structure parameters

Formula	C36 H32 Fe2 Si
Calculated formula	C36 H32 Fe2 Si
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]28[c]7([cH]6[cH]51)[C@H]([Si](C)(C)[C@H]1[c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[c]47c3ccccc13)[cH]1[cH]8[cH]9[cH]%10[cH]%111)c1c2cccc1.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]28[c]7([cH]6[cH]51)[C@@H]([Si](C)(C)[C@@H]1[c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[c]47c3ccccc13)[cH]1[cH]8[cH]9[cH]%10[cH]%111)c1c2cccc1
Title of publication	Crystal structure of bis(ferroceno[2,3]inden-1-yl)dimethylsilane, Si(CH~3~)~2~[Fe(C~5~H~5~)(C~12~H~8~)]~2~
Authors of publication	Müller, A. G.; Schottenberger, H.; Laus, G.; Wurst, K.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	4
Pages of publication	497 - 498
a	6.521 ± 0.002 Å
b	12.012 ± 0.004 Å
c	18.024 ± 0.004 Å
α	94.13 ± 0.02°
β	96.64 ± 0.02°
γ	98.92 ± 0.03°
Cell volume	1379.6 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1232
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100218.cif
107867	2014-03-22	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100218.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100218.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.	8100218.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100218.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/'	8100218.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100218.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.	8100218.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)	8100218.cif