Crystallography Open Database

Information card for entry 4325112

Preview

Coordinates	4325112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Cl Co Hf I N3 P3
Calculated formula	C45 H51 Cl Co Hf I N3 P3
SMILES	c1(ccccc1)[P]1(c2ccccc2)N([Hf]23(Cl)[Co]1(I)([P](c1ccccc1)(c1ccccc1)N3C(C)C)[P](c1ccccc1)(c1ccccc1)N2C(C)C)C(C)C
Title of publication	Subtle Differences Between Zr and Hf in Early/Late Heterobimetallic Complexes with Cobalt
Authors of publication	Vinay N. Setty; Wen Zhou; Bruce M. Foxman; Christine M. Thomas
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4647 - 4655
a	20.818 ± 0.0003 Å
b	20.818 ± 0.0003 Å
c	20.818 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9022.3 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for all reflections	0.0609
Weighted residual factors for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4325112.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325112.cif
43564	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325112 via cif-deposit CGI script.	4325112.cif