Crystallography Open Database

Information card for entry 7703666

Preview

Coordinates	7703666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H80 B3 Co5 F12 N25 O4
Calculated formula	C88 H78 B3 Co5 F12 N25 O4
SMILES	c1cccc2c3cc4c5cccc[n]5[Co]567[n]4n3[Co]348([n]12)[n]1ccccc1c1cc2c9cccc[n]9[Co]9%10([n]2n31)[n]1c(cc2c3cccc[n]3[Co]3%11([n]%12ccccc%12c%12cc(c%13cccc[n]6%13)[n]5n3%12)(n12)[n]1ccccc1c1cc2c3cccc[n]3[Co]3([n]5c(cc(c6cccc[n]46)n85)c4cccc[n]34)([n]2n%111)[OH]7%10)c1cccc[n]91.CCOCC.CCOCC.C(#N)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Effect of metal ion substitution on the catalytic activity of a pentanuclear metal complex.
Authors of publication	Akai, Takuya; Kondo, Mio; Lee, Sze Koon; Izu, Hitoshi; Enomoto, Takafumi; Okamura, Masaya; Saga, Yutaka; Masaoka, Shigeyuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	5
Pages of publication	1384 - 1387
a	15.2146 ± 0.0006 Å
b	22.3485 ± 0.0008 Å
c	26.8017 ± 0.0012 Å
α	90°
β	102.122 ± 0.004°
γ	90°
Cell volume	8910 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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 all reflections	0.1469
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1828
Weighted residual factors for all reflections included in the refinement	0.228
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
248770 (current)	2020-03-04	cif/ Adding structures of 7703666 via cif-deposit CGI script.	7703666.cif