Crystallography Open Database

Information card for entry 4329204

Preview

Coordinates	4329204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H76 O4 S4 Zr
Calculated formula	C56 H76 O4 S4 Zr
SMILES	c12c(cc(cc2C(C)(C)C)C)[S]2[Zr]3456(O1)(Oc1c([S]3[C@@H]3[C@@H]2CCCC3)cc(cc1C(C)(C)C)C)Oc1c(cc(cc1C(C)(C)C)C)[S]5[C@@H]1[C@@H]([S]6c2c(O4)c(cc(c2)C)C(C)(C)C)CCCC1.c12c(cc(cc2C(C)(C)C)C)[S]2[Zr]3456(O1)(Oc1c([S]3[C@H]3[C@H]2CCCC3)cc(cc1C(C)(C)C)C)Oc1c(cc(cc1C(C)(C)C)C)[S]5[C@H]1[C@H]([S]6c2c(O4)c(cc(c2)C)C(C)(C)C)CCCC1
Title of publication	Synthesis, Characterization, and Lactide Polymerization Activity of Group 4 Metal Complexes Containing Two Bis(phenolate) Ligands
Authors of publication	Andreas Sauer; Jean-Charles Buffet; Thomas P. Spaniol; Haruki Nagae; Kazushi Mashima; Jun Okuda
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5764 - 5770
a	15.295 ± 0.002 Å
b	12.3927 ± 0.0019 Å
c	17.217 ± 0.003 Å
α	90°
β	99.171 ± 0.004°
γ	90°
Cell volume	3221.7 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
179395 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/92.	4329204.cif
78244	2013-04-01	cif/ Adding structures of 4329204 via cif-deposit CGI script.	4329204.cif