Crystallography Open Database

Information card for entry 4315353

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Coordinates	4315353.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Pt3(mu-PBut2)3(CO)2]2(mu-diethynilbiferrocene)]
Formula	C77 H126 Cl2 Fe2 O4 P6 Pt6
Calculated formula	C77 H126 Cl2 Fe2 O4 P6 Pt6
SMILES	[Pt]12(C#[O])[Pt]3([Pt](C#[O])([P]3(C(C)(C)C)C(C)(C)C)[P]1(C(C)(C)C)C(C)(C)C)([P]2(C(C)(C)C)C(C)(C)C)C#C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]9[c]81[c]1([cH]2[cH]3[cH]4[cH]15)[Fe]12345678[c]2([cH]6[cH]7[cH]8[cH]12)C#C[Pt]123[Pt](C#[O])([P]2(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)[Pt]1(C#[O])[P]3(C(C)(C)C)C(C)(C)C.C(Cl)Cl
Title of publication	Synthesis, Structure, and Electrochemistry of the Dicluster Molecular Pincer [Pt3(μ-PBut2)3(CO)2]2(μ-1',1'''-diethynylbiferrocene)
Authors of publication	Alberto Albinati; Federica Balzano; Fabrizia Fabrizi de Biani; Piero Leoni; Gabriele Manca; Lorella Marchetti; Silvia Rizzato; Gloria Uccello Barretta; Piero Zanello
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3714 - 3720
a	16.2468 ± 0.0004 Å
b	17.2413 ± 0.0005 Å
c	32.2565 ± 0.0009 Å
α	90 ± 0.001°
β	90.269 ± 0.001°
γ	90 ± 0.001°
Cell volume	9035.5 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0462
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179233 (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 4/31/53.	4315353.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315353.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315353.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' ) &	4315353.cif
8508	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315353 via cif-deposit CGI script.	4315353.cif