Crystallography Open Database

Information card for entry 4121639

Preview

Coordinates	4121639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H60 B Cl4 F4 Fe2 O2 P4 S2
Calculated formula	C57 H50 B F4 Fe2 O2 P4 S2
Title of publication	New Reactions of Terminal Hydrides on a Diiron Dithiolate.
Authors of publication	Wang, Wenguang; Rauchfuss, Thomas B.; Zhu, Lingyang; Zampella, Giuseppe
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	15
Pages of publication	5773
a	14.4632 ± 0.0004 Å
b	25.4013 ± 0.0008 Å
c	17.2705 ± 0.0005 Å
α	90°
β	101.627 ± 0.0016°
γ	90°
Cell volume	6214.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
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	0.0508
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121639.cif
110331	2014-04-18	cif/ Updating files of 4121638, 4121639, 4121640 Original log message: Adding full bibliography for 4121638--4121640.cif.	4121639.cif
109137	2014-04-09	cif/ Adding structures of 4121638, 4121639, 4121640 via cif-deposit CGI script.	4121639.cif