Crystallography Open Database

Information card for entry 1101084

Preview

Coordinates	1101084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Cl2 N12 O12 Pd2
Calculated formula	C34 H22 Cl2 N12 O12 Pd2
SMILES	[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Pd]12([n]3cnn4c3n(ccc4=O)[Pd]3([n]4cccc5c4c4[n]3cccc4cc5)[n]3cnn4c3n2ccc4=O)[n]2cccc3c2c2[n]1cccc2cc3.O.O
Title of publication	Solution and solid state coexistence of head‒head and head‒tail isomers in dimeric Pd(II) and Pt(II) complexes of the type [M2(a‒a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine ligand and chelating bidentate diamines
Authors of publication	Mohammad Abul Haj; Miguel Quirós; Juan M. Salas
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	24
Pages of publication	4740 - 4745
a	15.468 ± 0.006 Å
b	20.652 ± 0.01 Å
c	25.162 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8038 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2782
Residual factor for significantly intense reflections	0.1483
Weighted residual factors for significantly intense reflections	0.2413
Weighted residual factors for all reflections included in the refinement	0.2882
Goodness-of-fit parameter for all reflections included in the refinement	1.485
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1101084.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	1101084.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1101084.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' ) &	1101084.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	1101084.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.	1101084.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/'	1101084.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1101084.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.	1101084.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)	1101084.cif