Crystallography Open Database

Information card for entry 4509799

Preview

Coordinates	4509799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Cl2 N20 Ni4 O12
Calculated formula	C36 H38 Cl2 N20 Ni4 O12
SMILES	c1cccc2[n]1[Ni]13([n]4c[nH]cc4)([N]4=C2N[Ni]25[n]6ccccc6C(=[N]2O[Ni]2([n]6ccccc6C6=[N]2[O]3[Ni]2(N6)[n]3ccccc3C(=[N]2O1)N)([n]1c[nH]cc1)([O]45)[n]1c[nH]cc1)N)[n]1c[nH]cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Self-Assembly of Multidecker NiIIClusters from Preformed Ni4Decks
Authors of publication	Ji, Cong-Min; Yang, Hui-Juan; Zhao, Chong-Chao; Tangoulis, Vassilis; Cui, Ai-Li; Kou, Hui-Zhong
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4607
a	10.444 ± 0.002 Å
b	11.355 ± 0.002 Å
c	11.697 ± 0.002 Å
α	101.92 ± 0.03°
β	101.18 ± 0.03°
γ	112.71 ± 0.03°
Cell volume	1193.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1723
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.2589
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179633 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97.	4509799.cif
97497	2014-01-29	cif/ Adding structures of 4509799, 4509800, 4509801 via cif-deposit CGI script.	4509799.cif