Crystallography Open Database

Information card for entry 4082962

Preview

Coordinates	4082962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H84 Co N4 P3 Zr
Calculated formula	C58 H84 Co N4 P3 Zr
SMILES	[Zr]123([Co]4([P](N1c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P](N2c1c(C)cc(C)cc1C)(C(C)C)C(C)C)[N]3=C(c1c4cccc1)c1ccccc1)N(c1c(C)cc(C)cc1C)P(C(C)C)C(C)C
Title of publication	Interaction and Activation of Carbon‒Heteroatom π Bonds with a Zr/Co Heterobimetallic Complex
Authors of publication	Marquard, Seth L.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	8
Pages of publication	2071
a	11.3707 ± 0.0015 Å
b	19.982 ± 0.003 Å
c	13.084 ± 0.003 Å
α	90°
β	108.385 ± 0.008°
γ	90°
Cell volume	2821.1 ± 0.9 Å³
Cell temperature	135 K
Ambient diffraction temperature	135 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for all reflections	0.1378
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1378
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.	4082962.cif
112790	2014-05-04	cif/ Updating files of 4082958, 4082959, 4082960, 4082961, 4082962, 4082963 Original log message: Adding full bibliography for 4082958--4082963.cif.	4082962.cif
109223	2014-04-10	cif/ Adding structures of 4082958, 4082959, 4082960, 4082961, 4082962, 4082963 via cif-deposit CGI script.	4082962.cif