Crystallography Open Database

Information card for entry 7023739

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Coordinates	7023739.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrakis(amidate) zirconium, 5
Formula	C52 H72 N4 O4 Zr
Calculated formula	C52 H72 N4 O4 Zr
SMILES	C1(=[N](c2c(C)cccc2C)[Zr]234([N](c5c(C)cccc5C)=C(C(C)(C)C)O2)([N](c2c(C)cccc2C)=C(C(C)(C)C)O3)([N](c2c(C)cccc2C)=C(C(C)(C)C)O4)O1)C(C)(C)C
Title of publication	Synthesis, structure, and reactivity of tris(amidate) mono(amido) and tetrakis(amidate) complexes of group 4 transition metals.
Authors of publication	Payne, Philippa R.; Thomson, Robert K.; Medeiros, Diane M.; Wan, Geoff; Schafer, Laurel L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	44
Pages of publication	15670 - 15677
a	11.901 ± 0.002 Å
b	11.908 ± 0.002 Å
c	18.641 ± 0.003 Å
α	82.608 ± 0.011°
β	82.392 ± 0.012°
γ	80.628 ± 0.011°
Cell volume	2568 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
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
179942 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/37.	7023739.cif
90620	2013-11-18	cif/ Adding structures of 7023736, 7023737, 7023738, 7023739, 7023740 via cif-deposit CGI script.	7023739.cif