Crystallography Open Database

Information card for entry 4340725

Preview

Coordinates	4340725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H32 Fe2 O P2 S2
Calculated formula	C41 H32 Fe2 O P2 S2
SMILES	[Fe]12(Sc3c(S1)cccc3)([P]([c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1([cH]7[cH]8[cH]9[cH]%101)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Catalytic Hydrogen Evolution by Fe(II) Carbonyls Featuring a Dithiolate and a Chelating Phosphine.
Authors of publication	Roy, Souvik; Mazinani, Shobeir K. S.; Groy, Thomas L.; Gan, Lu; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Jones, Anne K.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	17
Pages of publication	8919 - 8929
a	9.7375 ± 0.0006 Å
b	20.8536 ± 0.0013 Å
c	16.8851 ± 0.0011 Å
α	90°
β	95.268 ± 0.001°
γ	90°
Cell volume	3414.2 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.046
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179510 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/07.	4340725.cif
122954	2014-09-06	cif/ Updating files of 4340725, 4340726 Original log message: Adding full bibliography for 4340725--4340726.cif.	4340725.cif
122026	2014-08-18	cif/ Adding structures of 4340725 via cif-deposit CGI script.	4340725.cif