Crystallography Open Database

Information card for entry 4336940

Preview

Coordinates	4336940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H32 F36 N8 Ni O14 Y2
Calculated formula	C62 H32 F36 N8 Ni O14 Y2
SMILES	c12cccc[n]1[Y]134(O[N]5=C2c2cccc[n]2[Ni]25([n]5c(cccc5)C5c6cccc[n]6[Y]678(O[N]2=5)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O7)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O8)C(F)(F)F)([n]2ccccc2)[n]2ccccc2)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O3)C(F)(F)F
Title of publication	Exchange Coupling and Its Chemical Trend Studied by High-Frequency EPR on Heterometallic [Ln2Ni] Complexes
Authors of publication	Atsushi Okazawa; Takashi Shimada; Norimichi Kojima; Shunsuke Yoshii; Hiroyuki Nojiri; Takayuki Ishida
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13351 - 13355
a	10.8618 ± 0.0002 Å
b	14.7511 ± 0.0003 Å
c	23.5701 ± 0.0006 Å
α	90°
β	100.439 ± 0.0006°
γ	90°
Cell volume	3713.97 ± 0.14 Å³
Cell temperature	131 K
Ambient diffraction temperature	131 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.031
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179472 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336940.cif
102994	2014-02-24	cif/ Adding structures of 4336940 via cif-deposit CGI script.	4336940.cif