Crystallography Open Database

Information card for entry 7704094

Preview

Coordinates	7704094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(3-chlorobenzoato)aquatris{(4,4-dimethyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate
Chemical name	[Ni(mCBA)(TOAMe2)(OH2)](BPh4)
Formula	C49 H56 B Cl N4 Ni O6
Calculated formula	C49 H56 B Cl N4 Ni O6
SMILES	[Ni]123(OC(=O)c4cc(Cl)ccc4)([OH2])[N]4=C(OCC4(C)C)C[N]3(CC3OCC([N]1=3)(C)C)CC1OCC([N]2=1)(C)C.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Efficient alkane hydroxylation catalysis of nickel(ii) complexes with oxazoline donor containing tripodal tetradentate ligands.
Authors of publication	Terao, Ikumi; Horii, Sena; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	18
Pages of publication	6108 - 6118
a	63.3792 ± 0.0017 Å
b	58.8576 ± 0.0015 Å
c	9.7929 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	36530.9 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
252817 (current)	2020-06-05	cif/ Updating files of 7704090, 7704091, 7704092, 7704093, 7704094 Original log message: Adding full bibliography for 7704090--7704094.cif.	7704094.cif
250836	2020-04-16	cif/ Adding structures of 7704090, 7704091, 7704092, 7704093, 7704094 via cif-deposit CGI script.	7704094.cif