Crystallography Open Database

Information card for entry 2231488

Preview

Coordinates	2231488.cif
Structure factors	2231488.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Dichloridotetrakis(diniconazole)nickel(II)
Chemical name	Dichloridotetrakis[(<i>E</i>)-(<i>RS</i>)-1-(2,4-dichlorophenyl)-4,4- dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pent-1-en-3-ol]nickel(II)
Formula	C60 H68 Cl10 N12 Ni O4
Calculated formula	C60 H68 Cl10 N12 Ni O4
SMILES	c1[n](cnn1/C(=C/c1ccc(cc1Cl)Cl)[C@H](O)C(C)(C)C)[Ni]([n]1cn(nc1)C(=C\c1ccc(cc1Cl)Cl)\[C@H](O)C(C)(C)C)([n]1cn(nc1)/C(=C/c1ccc(cc1Cl)Cl)[C@@H](O)C(C)(C)C)([n]1cn(nc1)C(=C\c1ccc(cc1Cl)Cl)\[C@@H](O)C(C)(C)C)(Cl)Cl
Title of publication	Dichloridotetrakis(diniconazole)nickel(II)
Authors of publication	Xiong, Zhi-Qiang; Song, Xiu-Ying; Nie, Xu-Liang
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	m1213
a	8.7598 ± 0.0006 Å
b	13.78 ± 0.0009 Å
c	15.1344 ± 0.001 Å
α	90.672 ± 0.001°
β	98.521 ± 0.001°
γ	106.743 ± 0.001°
Cell volume	1727.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0617
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181236 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14.	2231488.cif 2231488.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231488.cif 2231488.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231488.cif 2231488.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231488.cif 2231488.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231488.cif 2231488.hkl
27617	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231488 via cif-deposit CGI script.	2231488.cif