Crystallography Open Database

Information card for entry 4067583

Preview

Coordinates	4067583.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C66 H76 F18 N12 O10 P3 Rh4
Calculated formula	C66 H76 F18 N12 O10 P3 Rh4
SMILES	C1(=O)[Rh]2345(C(=O)[Rh]6715(C4=O)[n]1c(C[NH]7Cc4[n]6cccc4)cccc1)[n]1c(C[NH]3Cc3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.C1(=O)[Rh]2345([n]6c(C[NH]3Cc3[n]2cccc3)cccc6)C(=O)[Rh]2315(C4=O)[n]1c(C[NH]3Cc3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
Title of publication	Carbonyl Complexes of Rhodium with N-Donor Ligands: Factors Determining the Formation of Terminal versus Bridging Carbonyls
Authors of publication	Dzik, Wojciech I.; Creusen, Charlotte; de Gelder, René; Peters, Theo P. J.; Smits, Jan M. M.; de Bruin, Bas
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	7
Pages of publication	1629
a	30.368 ± 0.008 Å
b	30.368 ± 0.008 Å
c	9.2873 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8565 ± 3 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	7
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for all reflections	0.2187
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2187
Goodness-of-fit parameter for all reflections	1.231
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4067583.cif
264242	2021-04-16	cif/4 Fixing some Z values and formulae	4067583.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4067583.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067583.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067583.cif
34237	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067583, 4067584, 4067585, 4067586 via cif-deposit CGI script.	4067583.cif