Crystallography Open Database

Information card for entry 4339773

Preview

Coordinates	4339773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H44 N9 O12 Yb
Calculated formula	C26 H44 N9 O12 Yb
SMILES	[Yb]12345([n]6c7cccc6C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1cccc(C[NH]4[C@@H]2CCCC[C@H]2[NH]5C7)[n]31)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O
Title of publication	Lanthanide complexes of the chiral hexaaza macrocycle and its meso-type isomer: solvent-controlled helicity inversion.
Authors of publication	Gregoliński, Janusz; Slepokura, Katarzyna; Lisowski, Jerzy
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7923 - 7934
a	10.701 ± 0.003 Å
b	12.479 ± 0.003 Å
c	24.07 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3214.3 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0204
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339773.cif
117531	2014-06-15	cif/ Adding structures of 4339769, 4339770, 4339771, 4339772, 4339773, 4339774 via cif-deposit CGI script.	4339773.cif