Crystallography Open Database

Information card for entry 4316555

Preview

Coordinates	4316555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H67 N3 Ni2 O12 S20
Calculated formula	C52 H67 N3 Ni2 O12 S20
SMILES	[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1c2c(OCCOCCOCCOCCOCC1)cccc2.O1CCOCCOc2c(OCCOCCOCC1)cccc2.N#CC.[NH3+][C@@H]1CCCC[C@H]1[NH3+]
Title of publication	Asymmetrical [Ni(dmit)2]- Arrangements Induced by (1R,2R)-Cyclohexanediammonium - Crown Ether Supramolecules
Authors of publication	Qiong Ye; Tomoyuki Akutagawa; Toru Endo; Shin-ichiro Noro; Takayoshi Nakamura; Ren-Gen Xiong
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8591 - 8600
a	11.8981 ± 0.0005 Å
b	12.7022 ± 0.0007 Å
c	23.688 ± 0.001 Å
α	97.926 ± 0.002°
β	91.603 ± 0.001°
γ	95.911 ± 0.002°
Cell volume	3523.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.2418
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	4316555.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316555.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316555.cif
9760	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316555 via cif-deposit CGI script.	4316555.cif