Crystallography Open Database

Information card for entry 4089314

Preview

Coordinates	4089314.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 1Fe
Formula	C31 H46 B Co Fe N6 O4
Calculated formula	C31 H46 B Co Fe N6 O4
SMILES	[Co]([Fe]12[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Rational Synthesis and Reversible Metal−Metal Bond Scission of Heterobimetallic Xenophilic Complexes Containing an Unsupported, Polar Metal−Metal Bond, TpiPr2M−Co(CO)3L (M = Ni, Co, Fe, Mn; L = CO, PPh3)
Authors of publication	Uehara, Kazuhiro; Hikichi, Shiro; Akita, Munetaka
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	24
Pages of publication	5002
a	18.766 ± 0.0009 Å
b	33.6982 ± 0.0015 Å
c	11.1454 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7048.1 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.235
Weighted residual factors for all reflections included in the refinement	0.2462
Goodness-of-fit parameter for all reflections included in the refinement	1.289
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
244974 (current)	2019-12-11	cif/4/08/93/ Corrected the values of the '_diffrn_radiation_type' and '_refine_ls_weighting_details' data items in entries 4089312-4089317 by replacing a sequence of malformed symbols with the backslash symbol ('\') after consulting the original publication.	4089314.cif
243608	2019-11-26	cif/ Adding structures of 4089312, 4089313, 4089314, 4089315, 4089316, 4089317 via cif-deposit CGI script.	4089314.cif