Crystallography Open Database

Information card for entry 4313631

Preview

Coordinates	4313631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 Cl2 N2 Pd S
Calculated formula	C9 H16 Cl2 N2 Pd S
SMILES	[Pd]1([S](Cc2[n]1[nH]c(c2)C(C)(C)C)C)(Cl)Cl
Title of publication	Substituent Control of Hydrogen Bonding in Palladium(II)-Pyrazole Complexes
Authors of publication	Douglas B. Grotjahn; Sang Van; David Combs; Daniel A. Lev; Christian Schneider; Christopher D. Incarvito; Kim-Chung Lam; Gene Rossi; Arnold L. Rheingold; Marc Rideout; Christoph Meyer; Genaro Hernandez; Lupe Mejorado
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3347 - 3355
a	12.0199 ± 0.0002 Å
b	10.4778 ± 0.0002 Å
c	21.4984 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2707.55 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.035
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
179198 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36.	4313631.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313631.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313631.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' ) &	4313631.cif
6700	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313631 via cif-deposit CGI script.	4313631.cif