Crystallography Open Database

Information card for entry 4100296

Preview

Coordinates	4100296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H60 Er4 Hg2 N8 Se10
Calculated formula	C118.712 H184.78 Cl2 Cr2 N4 O8.678 P2
Title of publication	Heterometallic Chalcogenido Clusters Containing Lanthanides and Main Group Metals: Emissive Precursors to Ternary Solid-State Compounds
Authors of publication	Anna Kornienko; Santanu Banerjee; G. Ajith Kumar; Richard E. Riman; Thomas J. Emge; John G. Brennan
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14008 - 14014
a	12.9478 ± 0.0006 Å
b	17.5133 ± 0.0009 Å
c	16.9599 ± 0.0009 Å
α	90°
β	111.879 ± 0.001°
γ	90°
Cell volume	3568.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178748 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/02.	4100296.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4100296.cif
63665	2012-08-05	cif/4 Adding bibliographic data to some JACS-2005 entries	4100296.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100296.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.	4100296.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.	4100296.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.	4100296.cif
79	2008-02-01	Corrected 10 more CIF files. The entry 4100296.cif, however, seems to have serious data problems (see data-problems.txt). From 'data-problems.txt': 4100296.cif !!! Apparently confused data, merged two different structures from JACS, some data discarded and mixed up. NB: There were more structures with multiple tags, detected by Lena. Apparently, data from JACS 2005 were deposited with a buggy version of a cif parser and need to be redeposited.	4100296.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/'	4100296.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100296.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.	4100296.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)	4100296.cif