Crystallography Open Database

Information card for entry 7011370

Preview

Coordinates	7011370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H54 Cl2 N4 O2 P2 Pd
Calculated formula	C51 H54 Cl2 N4 O2 P2 Pd
SMILES	[Pd]12([P](c3ccccc3)(c3ccccc3)C=C(C(C)(C)C)NN1C(=O)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C=C(C(C)(C)C)NN2C(=O)c1ccccc1.C(Cl)Cl
Title of publication	Uni-, bi- and ter-dentate complexes formed from PPh2CH2C(R)NNHC(O)Ph (R = But or Ph) and Pd or Pt: crystal structures of [PdCl{PPh2CH2C(But)NNC(Ph)O}], [Pt{PPh2CHC(Ph)NNC(Ph)O}{PPh2CH2C(Ph)NNHC(O)Ph}] and [Pd{PPh2CHC(But)NHNC(O)Ph}2]
Authors of publication	Ahmad, Mustaffa; Perera, Sarath D.; Shaw, Bernard L.; Thornton-Pett, Mark
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	9
Pages of publication	1954
a	25.162 ± 0.002 Å
b	19.489 ± 0.002 Å
c	19.329 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	9478.6 ± 1.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0443
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179817 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/13.	7011370.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011370.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011370.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' ) &	7011370.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011370.cif