Crystallography Open Database

Information card for entry 4311388

Preview

Coordinates	4311388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N15 O3 Pr
Calculated formula	C42 H24 N15 O3 Pr
SMILES	[Pr]12([OH2])([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(N=C=NC#N)N=C=NC#N.n1cccc2ccc3cccnc3c12.N#C[N-]C#N
Title of publication	Two Series of Novel Rare Earth Complexes with Dicyanamide [Ln(dca)2(phen)2(H2O)3][dca].(phen), (Ln = Pr, Gd, and Sm) and [Ln(dca)3(2,2'-bipy)2(H2O)]n, (Ln = Gd, Sm, and La): Syntheses, Crystal Structures, and Magnetic Properties
Authors of publication	A-Qing Wu; Fa-Kun Zheng; Wen-Tong Chen; Li-Zhen Cai; Guo-Cong Guo; Jin-Shun Huang; Zhen-Chao Dong; Yoshihiko Takano
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4839 - 4845
a	14.272 ± 0.004 Å
b	16.596 ± 0.005 Å
c	17.282 ± 0.005 Å
α	90°
β	91.094 ± 0.004°
γ	90°
Cell volume	4093 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179152 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13.	4311388.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311388.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311388.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311388.cif
2887	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311388 via cif-deposit CGI script.	4311388.cif