Crystallography Open Database

Information card for entry 4335523

Preview

Coordinates	4335523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H43 Cl2 N7 Ni O10 S2
Calculated formula	C35 H43 Cl2 N7 Ni O10 S2
SMILES	[Ni]12([S]3Cc4c(OCc5nc(COc6c(C[S]1CC[NH]2CC3)cccc6)ccc5)cccc4)([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	Endo- and Exocyclic Supramolecular Complexes of Mixed-Donor Macrocycles via [1:1] and [2:2] Cyclizations
Authors of publication	Seul-Gi Lee; Ki-Min Park; Yoichi Habata; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8416 - 8426
a	11.7296 ± 0.0002 Å
b	24.3066 ± 0.0004 Å
c	14.7652 ± 0.0002 Å
α	90°
β	97.654 ± 0.001°
γ	90°
Cell volume	4172.15 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179458 (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 4/33/55.	4335523.cif
101456	2014-02-14	cif/ Adding structures of 4335523 via cif-deposit CGI script.	4335523.cif