Crystallography Open Database

Information card for entry 4516917

Preview

Coordinates	4516917.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Δ,Λ)-tetrakis(bis(bis((2-pyridylmethylamino)ethanethiolato- N,N',μ~2~-S)zinc(ii))zinc(ii) diperchlorate acetonitrile solvate
Formula	C36 H50 Cl2 N10 O8 S4 Zn3
Calculated formula	C36 H50 Cl2 N10 O8 S4 Zn3
SMILES	[Zn]12([S]3[Zn]456([S]1CC[NH]6Cc1[n]5cccc1)[n]1ccccc1C[NH]4CC3)[S]1[Zn]345([S]2CC[NH]5Cc2[n]4cccc2)[n]2ccccc2C[NH]3CC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
Authors of publication	Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	10
Pages of publication	6391 - 6404
a	19.6145 ± 0.0005 Å
b	15.4076 ± 0.0004 Å
c	16.3628 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4945 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0191
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239632 (current)	2019-11-24	cif/ Adding structures of 4516917, 4516918, 4516919, 4516920, 4516921, 4516922 via cif-deposit CGI script.	4516917.cif