Crystallography Open Database

Information card for entry 4064461

Preview

Coordinates	4064461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H74 Cl2 Fe12 N4 O12
Calculated formula	C82 H74 Cl2 Fe12 N4 O12
SMILES	[C]12(=O)[Fe]3456789%10([C]%11(=O)[Fe]%12%13%14%15%16%1729([C]2(=O)[Fe]9%18%19%20%2118%16([C]3(=O)[Fe]138%16%10%11%172%21[cH]2[cH]%16[cH]8[cH]3[cH]12)[cH]1[cH]9[cH]%18[cH]%19[cH]%201)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[c]1([cH]4[cH]5[cH]6[cH]71)/C=N/CCN(CC/N=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]7(=O)[Fe]%14%15%16%17%1882%12([C]1(=O)[Fe]128%129%137%18([C]63=O)[cH]3[cH]1[cH]2[cH]8[cH]%123)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]4[cH]5[cH]%10[cH]%111)CC/N=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]7(=O)[Fe]%14%15%16%17%1882%12([C]1(=O)[Fe]128%129%137%18([C]63=O)[cH]3[cH]1[cH]2[cH]8[cH]%123)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]4[cH]5[cH]%10[cH]%111.C(Cl)Cl
Title of publication	Synthesis and Characterization of the Triple Cluster (Cp3Fe4(CO)4(C5H4CH═NCH2CH2))3N and Its Function as a Tripodal Tetradentate Ligand
Authors of publication	Dai, Huei-Fang; Chen, Chia-Hsiang; Chen, Chi-Shian; Yeh, Wen-Yann
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	10
Pages of publication	2889
a	14.5831 ± 0.0013 Å
b	27.378 ± 0.002 Å
c	18.3903 ± 0.0015 Å
α	90°
β	90.954 ± 0.002°
γ	90°
Cell volume	7341.4 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2045
Residual factor for significantly intense reflections	0.1504
Weighted residual factors for significantly intense reflections	0.3113
Weighted residual factors for all reflections included in the refinement	0.3366
Goodness-of-fit parameter for all reflections included in the refinement	1.358
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
178538 (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 4/06/44.	4064461.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064461.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064461.cif
32911	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064461 via cif-deposit CGI script.	4064461.cif