Crystallography Open Database

Information card for entry 4311981

4311980 << 4311981 >> 4311982

Preview

Coordinates	4311981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H67 B Fe P4
Calculated formula	C40 H67 B Fe P4
SMILES	[FeH]12([P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)[P](C)(c1ccccc1)c1ccccc1
Title of publication	Considering FeII/IV Redox Processes as Mechanistically Relevant to the Catalytic Hydrogenation of Olefins by [PhBPiPr3]Fe-Hx Species
Authors of publication	Erin J. Daida; Jonas C. Peters
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7474 - 7485
a	10.7025 ± 0.0004 Å
b	11.3184 ± 0.0004 Å
c	17.4476 ± 0.0006 Å
α	89.106 ± 0.002°
β	85.292 ± 0.001°
γ	74.31 ± 0.001°
Cell volume	2027.85 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
179158 (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 4/31/19.	4311981.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311981.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311981.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311981.cif
3483	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311981 via cif-deposit CGI script.	4311981.cif