Crystallography Open Database

Information card for entry 4301068

Preview

Coordinates	4301068.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(K-18C6)2Si9*py
Formula	C29 H53 K2 N O12 Si9
Calculated formula	C29 H53 K2 N O12 Si9
SMILES	c1ccccn1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Si]123[Si]45[Si]67[Si]84[Si]41[Si]18[Si]34[Si]71[Si]256
Title of publication	Ligand-Free Deltahedral Clusters of Silicon in Solution: Synthesis, Structure, and Electrochemistry of Si~9~^2-^
Authors of publication	Goicoechea, Jose M.; Sevov, Slavi C.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2654 - 2658
a	18.3204 ± 0.0016 Å
b	14.0127 ± 0.0012 Å
c	18.1038 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4647.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
210213 (current)	2018-08-29	cif/4/30/ Updating bibliography in entries 4300349, 4301068. Marking entry 4300349 as a duplicate of entry 4301068.	4301068.cif
179048	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301068.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301068.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301068.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301068.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4301068.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.	4301068.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/'	4301068.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4301068.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.	4301068.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)	4301068.cif