Crystallography Open Database

Information card for entry 4344801

Preview

Coordinates	4344801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H82 K N P2 Zr
Calculated formula	C81 H82 K N P2 Zr
SMILES	[Zr]123([P](Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C3[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[K+].Cc1ccccc1.c1(ccccc1)C
Title of publication	Synthesis and Reactivity of Group 4 Metal Benzyl Complexes Supported by Carbazolide-Based PNP Pincer Ligands.
Authors of publication	Plundrich, Gudrun T.; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	55
Journal issue	1
Pages of publication	353
a	14.702 ± 0.007 Å
b	19.615 ± 0.009 Å
c	24.125 ± 0.011 Å
α	90°
β	102.907 ± 0.012°
γ	90°
Cell volume	6781 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
175638 (current)	2016-02-04	cif/ Adding structures of 4344786, 4344787, 4344788, 4344789, 4344790, 4344791, 4344792, 4344793, 4344794, 4344795, 4344796, 4344797, 4344798, 4344799, 4344800, 4344801, 4344802, 4344803 via cif-deposit CGI script.	4344801.cif