Crystallography Open Database

Information card for entry 4501991

4501990 << 4501991 >> 4501992

Preview

Coordinates	4501991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H88 N2 Ni2 O12 S20
Calculated formula	C58 H80 N2 Ni2 O12 S20
Title of publication	Polymorphism and Magnetism of (cis-Cyclohexane-1,4-diammonium)(Dicyclohexano[18]crown-6)2[Ni(dmit)2]2Salts
Authors of publication	Ye, Qiong; Akutagawa, Tomoyuki; Noro, Shin-ichiro; Nakamura, Takayoshi; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	11
Pages of publication	4856
a	12.4995 ± 0.0004 Å
b	13.8659 ± 0.0004 Å
c	24.1563 ± 0.0007 Å
α	78.6284 ± 0.0007°
β	75.5395 ± 0.001°
γ	74.4881 ± 0.001°
Cell volume	3868.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	0.729
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501991.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501991.cif
36195	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501990, 4501991 via cif-deposit CGI script.	4501991.cif