Crystallography Open Database

Information card for entry 4319355

4319354 << 4319355 >> 4319356

Preview

Coordinates	4319355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H53 F6 Fe2 N2 O3 P2 Re
Calculated formula	C48 H53 F6 Fe2 N2 O3 P2 Re
SMILES	[Re]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(O[C@H](C[N]2(CC[N]3(C[C@@H](O1)C)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C)=O.[P](F)(F)(F)(F)(F)[F-].[Re]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(O[C@@H](C[N]2(CC[N]3(C[C@H](O1)C)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C)=O.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V) Complex in Solution and in the Solid State
Authors of publication	Otto Knoesen; Philippus L. Wessels; Helmar Görls; Simon Lotz
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1199 - 1205
a	28.7628 ± 0.0003 Å
b	28.7628 ± 0.0003 Å
c	33.2935 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	23853.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4319355.cif
179273	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 4/31/93.	4319355.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319355.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319355.cif
16087	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319355 via cif-deposit CGI script.	4319355.cif