Crystallography Open Database

Information card for entry 4302129

Preview

Coordinates	4302129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 Cs Ni O12 S10
Calculated formula	C46 H48 Cs Ni O12 S10
SMILES	[Cs]123456789%10([O]%11CC[O]1CC[O]2c1ccccc1[O]3CC[O]4CC[O]5c1ccccc%111)[O]1CC[O]6CC[O]7c2ccccc2[O]8CC[O]9CC[O]%10c2ccccc12.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1
Title of publication	Ferromagnetic and Antiferromagnetic Coupling of [Ni(dmit)2]-Anion Layers Induced by Cs+2(benzo[18]crown-6)3 Supramolecule
Authors of publication	Tomoyuki Akutagawa; Kozo Shitagami; Masaki Aonuma; Shin-ichiro Noro; Takayoshi Nakamura
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	4454 - 4461
a	14.7024 ± 0.0005 Å
b	24.119 ± 0.001 Å
c	15.397 ± 0.0005 Å
α	90°
β	100.851 ± 0.0012°
γ	90°
Cell volume	5362.3 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4302129.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302129.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302129.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4302129.cif