Crystallography Open Database

Information card for entry 4121638

Preview

Coordinates	4121638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H70 B Cl4 F4 Fe2 N O P4 S2
Calculated formula	C58 H54 B F4 Fe2 N O 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	14.1766 ± 0.0012 Å
b	16.222 ± 0.0016 Å
c	16.6284 ± 0.0015 Å
α	69.672 ± 0.003°
β	75.31 ± 0.002°
γ	67.503 ± 0.002°
Cell volume	3280.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.09
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121638.cif
110331	2014-04-18	cif/ Updating files of 4121638, 4121639, 4121640 Original log message: Adding full bibliography for 4121638--4121640.cif.	4121638.cif
109137	2014-04-09	cif/ Adding structures of 4121638, 4121639, 4121640 via cif-deposit CGI script.	4121638.cif