Crystallography Open Database

Information card for entry 4346664

Preview

Coordinates	4346664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Cl2 N10 Na O6 Sn
Calculated formula	C56 H56 Cl2 N10 Na O6 Sn
SMILES	n12[Sn]34[n]5c6=Nc2c2c(c1N=c1n4c(=Nc4[n]3c(=Nc5c3c6cccc3)c3ccccc43)c3c1cccc3)cccc2.c1(c(cccc1)Cl)Cl.C1C[O]2CC[N]34CC[O]5[Na]678924[O](CC[N]8(CC[O]9CC[O]7CC3)CC[O]16)CC5
Title of publication	Coordination Complexes of Transition Metals (M = Mo, Fe, Rh, and Ru) with Tin(II) Phthalocyanine in Neutral, Monoanionic, and Dianionic States.
Authors of publication	Konarev, Dmitri V.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	4
Pages of publication	1390 - 1402
a	13.4963 ± 0.0002 Å
b	22.4928 ± 0.0002 Å
c	34.7416 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	10546.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231912 (current)	2019-11-23	cif/ Adding structures of 4346663, 4346664, 4346665, 4346666, 4346667, 4346668, 4346669 via cif-deposit CGI script.	4346664.cif