Crystallography Open Database

Information card for entry 7216080

Preview

Coordinates	7216080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C198 H234 N36 Ni6 O12 S12
Calculated formula	C198 H234 N36 Ni6 O12 S12
SMILES	[Ni]123(OC(=NC(=[S]1)N(CC)CC)c1ccc(cc1)C1O[Ni]4(OC(=NC(N(CC)CC)=[S]4)c4ccc(cc4)C4=NC(=[S][Ni]5(OC(=NC(N(CC)CC)=[S]5)c5ccc(C(O2)=NC(N(CC)CC)=[S]3)cc5)(O4)([n]2ccccc2)[n]2ccccc2)N(CC)CC)([S]=C(N=1)N(CC)CC)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Metallamacrocyclic complexes of Ni(ii) with 3,3,3?,3?-tetraalkyl-1,1?-aroylbis(thioureas): crystal and molecular structures of a 2 : 2 metallamacrocycle and a pyridine adduct of the analogous 3 : 3 complex
Authors of publication	Hallale, Oren; Bourne, Susan A.; Koch, Klaus R.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	25
Pages of publication	161
a	16.4822 ± 0.0002 Å
b	27.7131 ± 0.0003 Å
c	22.9061 ± 0.0003 Å
α	90°
β	95.793 ± 0.001°
γ	90°
Cell volume	10409.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180491 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216080.cif
114335	2014-05-23	cif/ Adding structures of 7216079, 7216080 via cif-deposit CGI script.	7216080.cif