Crystallography Open Database

Information card for entry 2233785

Preview

Coordinates	2233785.cif
Structure factors	2233785.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ-Bis(diphenylphosphanyl)methane]tricarbonyl(μ-<i>p</i>- toluenesulfonylmethyl isocyanato)(triphenylphosphane)ironplatinum(<i>Fe</i>—<i>Pt</i>)
Formula	C55 H46 Fe N O5 P3 Pt S
Calculated formula	C55 H46 Fe N O5 P3 Pt S
SMILES	C([Fe]12(C#[O])(C#[O])/C(=N\CS(=O)(=O)c3ccc(cc3)C)[Pt]2([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)#[O]
Title of publication	[μ-Bis(diphenylphosphanyl)methane]tricarbonyl(μ-<i>p</i>-toluenesulfonylmethyl isocyanato)(triphenylphosphane)ironplatinum(<i>Fe</i>—<i>Pt</i>)
Authors of publication	Jourdain, Isabelle; Knorr, Michael; Koller, Stephan G.; Strohmann, Carsten
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	m331 - m332
a	14.36 ± 0.004 Å
b	18.855 ± 0.006 Å
c	17.919 ± 0.005 Å
α	90°
β	96.5 ± 0.03°
γ	90°
Cell volume	4821 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181259 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37.	2233785.cif 2233785.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2233785.cif 2233785.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233785.cif 2233785.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2233785.cif 2233785.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233785.cif 2233785.hkl
51036	2012-04-03	../uploads/cif-deposit/cod/cif Adding structures of 2233785 via cif-deposit CGI script.	2233785.cif