Crystallography Open Database

Information card for entry 8100206

Preview

Coordinates	8100206.cif

Structure parameters

Formula	C42 H38 N4 Ni O5
Calculated formula	C42 H38 N4 Ni O5
SMILES	[Ni@@]123N(C(=O)[C@H]4[N]1(CCC4)Cc1ccccc1)c1ccccc1C(=[N]2[C@H](C(=O)O3)[C@H](Nc1ccc(cc1)C(=O)OC)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of {(S)-N-[2-(N-benzylprolyl)aminobenzophenone]- [(2S,3R)-3-N-[(4-methoxycarbonyl)phenylamine]-3-phenylpropanoic acid- O,N,N',N"]}nickel(II), Ni(C~42~H~38~N~4~O~5~)
Authors of publication	Uytterhoeven, Koen; Soloshonok, Vadim; Van Meervelt, Luc
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	4
Pages of publication	453 - 454
a	8.435 ± 0.004 Å
b	10.743 ± 0.003 Å
c	39.659 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3594 ± 2 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277875 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	8100206.cif
107867	2014-03-22	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100206.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100206.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8100206.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8100206.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.	8100206.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/'	8100206.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100206.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.	8100206.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)	8100206.cif