Crystallography Open Database

Information card for entry 4335199

Preview

Coordinates	4335199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H81.5 Cl2.5 N4 O4 P4 Pt2
Calculated formula	C77 H81.5 Cl2.5 N4 O4 P4 Pt2
SMILES	ClCCl.ClC(Cl)Cl.[Pt]1([P](c2ccccc2)(c2ccccc2)CCNC(=O)c2cccc(C(=O)NCC[P]([Pt]([P](CCNC(=O)c3cccc(C(=O)NCC[P]1(c1ccccc1)c1ccccc1)c3)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)c2)(C)C
Title of publication	A Versatile Diphosphine Ligand: cis and trans Chelation or Bridging, with Self Association through Hydrogen Bonding
Authors of publication	Nasser Nasser; Aneta Borecki; Paul D. Boyle; Richard J. Puddephatt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7051 - 7060
a	17.6919 ± 0.0011 Å
b	19.0824 ± 0.0012 Å
c	25.5103 ± 0.0016 Å
α	71.363 ± 0.002°
β	89.258 ± 0.002°
γ	75.583 ± 0.002°
Cell volume	7882.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335199.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4335199.cif
101106	2014-02-10	cif/ Adding structures of 4335199 via cif-deposit CGI script.	4335199.cif