Crystallography Open Database

Information card for entry 4306129

Preview

Coordinates	4306129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 B2 Fe2 N22 Ni
Calculated formula	C38 H52 B2 Fe2 N22 Ni
SMILES	[Fe]12(C#N)(C#N)(C#[N][Ni]34([NH2][C@H]5CCCC[C@@H]5[NH2]3)([NH2][C@H]3CCCC[C@@H]3[NH2]4)[N]#C[Fe]34(C#N)(C#N)[n]5cccn5[B](C)(n5ccc[n]35)n3ccc[n]43)[n]3cccn3[B](C)(n3ccc[n]13)n1ccc[n]21
Title of publication	Ferroelectric Heterobimetallic Clusters with Ferromagnetic Interactions
Authors of publication	Cai-Feng Wang; Zhi-Guo Gu; Xiao-Mei Lu; Jing-Lin Zuo; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7957 - 7959
a	9.1464 ± 0.0014 Å
b	27.001 ± 0.004 Å
c	9.962 ± 0.0015 Å
α	90°
β	103.817 ± 0.002°
γ	90°
Cell volume	2389 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4306129.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306129.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306129.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306129.cif