Crystallography Open Database

Information card for entry 4308492

Preview

Coordinates	4308492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H129 N9 Na3 Nd O18 S12
Calculated formula	C93 H129 N9 Na3 Nd O18 S12
SMILES	[Nd]123(SC4=C(S1)SCCS4)(SC1SCCSC=1S2)(SC1=C(S3)SCCS1)[n]1ccccc1.[Na]1234([n]5ccccc5)([n]5ccccc5)[O]5CCOCC[O]1CC[O]2CC[O]3CC[O]4CC5.[Na]12345([n]6ccccc6)([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Na]12345([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species, Chains, and Honeycomb Networks
Authors of publication	Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	584 - 593
a	13.8785 ± 0.0013 Å
b	24.3573 ± 0.0013 Å
c	16.9363 ± 0.0017 Å
α	90°
β	110.288 ± 0.004°
γ	90°
Cell volume	5370 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179122 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84.	4308492.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4308492.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308492.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308492.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4308492.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308492.cif