Crystallography Open Database

Information card for entry 4301037

Preview

Coordinates	4301037.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni2(o-xyl-DMC2)(CO3)](ClO4)2(C2H5)2O(CH3)2CO
Formula	C73 H140 Cl4 N16 Ni4 O24
Calculated formula	C36.5 H70 Cl2 N8 Ni2 O11.97
Title of publication	Studies of Bicarbonate Binding by Dinuclear and Mononuclear Ni(II) Complexes
Authors of publication	Newell, Rachel; Appel, Aaron; DuBois, D. L.; Rakowski DuBois, Mary
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	365 - 373
a	8.4384 ± 0.0004 Å
b	12.2522 ± 0.0007 Å
c	22.1306 ± 0.0011 Å
α	80.526 ± 0.001°
β	79.922 ± 0.001°
γ	83.177 ± 0.001°
Cell volume	2212.5 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Duplicate of	4308429
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210277 (current)	2018-09-01	cif/4/30/ Updating bibliography in entries 4301037, 4308429. Marking entry 4301037 as a duplicate of entry 4308429.	4301037.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4301037.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301037.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.	4301037.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.	4301037.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4301037.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/'	4301037.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4301037.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.	4301037.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)	4301037.cif