Crystallography Open Database

Information card for entry 4307861

Preview

Coordinates	4307861.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	samarium(tris(3,5-dimethylpyrazolyl)methanetrichloride tetrahydrofuranate
Formula	C24 H38 Cl3 N6 O2 Sm
Calculated formula	C24 H38 Cl3 N6 O2 Sm
SMILES	[Sm]12(Cl)(Cl)(Cl)([n]3n(C(n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)[O]1CCCC1.O1CCCC1
Title of publication	Synthesis and Solid-State Structures of Pyrazolylmethane Complexes of the Rare Earths
Authors of publication	Andrea Sella; Sarah E. Brown; Jonathan W. Steed; Derek A. Tocher
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1856 - 1864
a	10.5541 ± 0.0016 Å
b	13.335 ± 0.002 Å
c	21.004 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2956.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179116 (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 4/30/78.	4307861.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307861.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307861.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307861.cif