Crystallography Open Database

Information card for entry 7021459

Preview

Coordinates	7021459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H168 Cu10 Gd2 N20 O36
Calculated formula	C96 H108 Cu10 Gd2 N20 O45
Title of publication	Selective anion encapsulation in solid-state Ln(iii)[15-metallacrown-5](3+) compartments through secondary sphere interactions.
Authors of publication	Jankolovits, Joseph; Cutland Van-Noord, Annabel D; Kampf, Jeff W.; Pecoraro, Vincent L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	27
Pages of publication	9803 - 9808
a	14.735 ± 0.003 Å
b	27.448 ± 0.006 Å
c	33.677 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	13621 ± 5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179919 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/14.	7021459.cif
86947	2013-07-12	cif/ Adding structures of 7021459, 7021460, 7021461 via cif-deposit CGI script.	7021459.cif