Crystallography Open Database

Information card for entry 4501129

Preview

Coordinates	4501129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N Ni O6 S10
Calculated formula	C25 H32 N Ni O6 S10
Title of publication	Polymorphs and Structural Phase Transition of [Ni(dmit)2]−Crystals Induced by Flexible (trans-Cyclohexane-1,4-diammonium)(Benzo[18]crown-6)2Supramolecule
Authors of publication	Ye, Qiong; Akutagawa, Tomoyuki; Hoshino, Norihisa; Kikuchi, Takemitsu; Noro, Shin-ichiro; Xiong, Ren-Gen; Nakamura, Takayoshi
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	4175
a	10.6 ± 0.0008 Å
b	12.8561 ± 0.0011 Å
c	12.9623 ± 0.0011 Å
α	82.258 ± 0.003°
β	79.614 ± 0.003°
γ	89.305 ± 0.003°
Cell volume	1721.5 ± 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	0.0403
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
179542 (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 4/50/11.	4501129.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501129.cif
34764	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501128, 4501129, 4501130, 4501131 via cif-deposit CGI script.	4501129.cif