Crystallography Open Database

Information card for entry 4347495

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Coordinates	4347495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H212 Na3 O17.5 P3 Zr2
Calculated formula	C130 H204.38 Na3 O17 P3 Zr2
SMILES	[Zr]12345([P]67[Zr]89%10%11([P]16[P]278)Oc1c(cc(cc1C1%11c2cc(cc(c2[O]%10[Na]([O]9c2c1cc(cc2C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1c2c(C5(c5c([O]4[Na]1([O]1CCCC1)[O]1CCCC1)c(cc(c5)C(C)(C)C)C(C)(C)C)c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Zirconium Hydride Complex Supported by a Tetradentate Carbon-Centered Tripodal Tris(aryloxide) Ligand: Synthesis, Structure, and Reactivity.
Authors of publication	Nakanishi, Yusuke; Ishida, Yutaka; Kawaguchi, Hiroyuki
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	8
Pages of publication	3967 - 3973
a	23.381 ± 0.005 Å
b	14.74 ± 0.003 Å
c	40.457 ± 0.009 Å
α	90°
β	94.695 ± 0.002°
γ	90°
Cell volume	13896 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1216
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289268 (current)	2024-02-02	Fixing some Z values and formulae	4347495.cif
232341	2019-11-23	cif/ Adding structures of 4347493, 4347494, 4347495, 4347496 via cif-deposit CGI script.	4347495.cif