Crystallography Open Database

Information card for entry 4064578

Preview

Coordinates	4064578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H64 Fe8 N4 O12 P2 Pd
Calculated formula	C76 H64 Fe8 N4 O12 P2 Pd
SMILES	[C]12(=O)[Fe]3456789%10([Fe]%11%12%13%14%15%16%171([cH]1[cH]%16[cH]%11[cH]%12[cH]%131)[Fe]1%11%12%13%16%1823([cH]2[cH]%12[cH]%11[cH]%16[cH]12)[C]%15(=O)[Fe]123%11%10%17%18([C]4%14=O)([C]5%13=O)[cH]4[cH]%11[cH]3[cH]2[cH]14)[c]1([cH]6[cH]7[cH]8[cH]91)[P](c1ccccc1)(c1ccccc1)[Pd](N(=O)=O)(N(=O)=O)[P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]1(=O)[Fe]17%14%15%16%179%13([C]3(=O)[Fe]39%13%1882%12%17([C]61=O)[cH]1[cH]%18[cH]%13[cH]9[cH]31)[cH]1[cH]%16[cH]%15[cH]%14[cH]71)[cH]1[cH]4[cH]5[cH]%10[cH]%111)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Tetrairon Cluster Cp3Fe4(CO)4(C5H4PPh2) as a P‒O Chelating Agent to Bind Palladium(II) and Copper(I) Ions through Phosphine and μ3-Carbonyl Groups
Authors of publication	Dai, Huei-Fang; Yeh, Wen-Yann
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	15
Pages of publication	3992
a	9.4592 ± 0.0018 Å
b	31.234 ± 0.006 Å
c	11.384 ± 0.002 Å
α	90°
β	90.902 ± 0.003°
γ	90°
Cell volume	3363 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1264
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064578.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064578.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064578.cif
32952	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064578 via cif-deposit CGI script.	4064578.cif