Crystallography Open Database

Information card for entry 7029962

Preview

Coordinates	7029962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H57.5 F24 N18 P4 Pd2
Calculated formula	C58 H58 F24 N18 P4 Pd2
SMILES	[Pd]12([n]3cn(c4cc5c6cc(n7c[n]([Pd]8([n]9cn(c%10cc%11c%12cc(n%13c[n]1cc%13)ccc%12n(c%11cc%10)CC)cc9)=C1N(C=CN1CN1C=8N(C=C1)C)C)cc7)ccc6n(c5cc4)CC)cc3)=C1N(CN3C=2N(C=C3)C)C=CN1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis of [PdL(NH3)2](PF6)2 (L = 1,1'-di(alkyl)-3,3'-methylenediimidazolin-2,2'-diylidene) complexes and their reactivities towards N-donors.
Authors of publication	Chen, Chao; Chen, Wanzhi; Qiu, Huayu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	43
Pages of publication	13405 - 13412
a	17.8254 ± 0.0003 Å
b	19.0418 ± 0.0003 Å
c	28.6028 ± 0.0005 Å
α	96.653 ± 0.002°
β	98.4 ± 0.002°
γ	109.012 ± 0.002°
Cell volume	8940.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1658
Residual factor for significantly intense reflections	0.1319
Weighted residual factors for significantly intense reflections	0.4032
Weighted residual factors for all reflections included in the refinement	0.4467
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7029962.cif
111045	2014-04-20	cif/ Adding structures of 7029961, 7029962, 7029963, 7029964, 7029965, 7029966 via cif-deposit CGI script.	7029962.cif