Crystallography Open Database

Information card for entry 8105699

Preview

Coordinates	8105699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H60 Fe5 N2 O14 P4 Te4
Calculated formula	C86 H60 Fe5 N2 O14 P4 Te4
SMILES	[Te]123[Te]4([Fe]51([Te]16[Te]75[Fe]1([Fe]67(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O])[Fe]2([Fe]34(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal structure of bis(bis(triphenylphosphine)iminium) tetradecacarbonyltetratelluridopentaferrate(2-), (PPN)2[Fe5Te4(CO)14]
Authors of publication	Kim, Kang-Woo; Yang, Hyoyi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	369 - 372
a	13.6807 ± 0.0007 Å
b	18.5116 ± 0.0011 Å
c	19.321 ± 0.001 Å
α	78.17 ± 0.002°
β	70.1007 ± 0.0018°
γ	70.5341 ± 0.0019°
Cell volume	4314.7 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
277383 (current)	2022-08-24	cif/ Adding structures of 8105699 via cif-deposit CGI script.	8105699.cif