Crystallography Open Database

Information card for entry 4311389

Preview

Coordinates	4311389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 Gd N15 O3
Calculated formula	C42 H24 Gd N15 O3
SMILES	[Gd]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	14.206 ± 0.004 Å
b	16.462 ± 0.003 Å
c	17.217 ± 0.003 Å
α	90°
β	91.122 ± 0.015°
γ	90°
Cell volume	4025.6 ± 1.5 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	0.0589
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4311389.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311389.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311389.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.	4311389.cif
2888	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311389 via cif-deposit CGI script.	4311389.cif