Crystallography Open Database

Information card for entry 4503521

Preview

Coordinates	4503521.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cu6(OH)6(TPMBA-4)8](BF4)3(OH)3-85(H2O)
Formula	C216 H515 B3 Cu6 F12 N48 O118
Calculated formula	C216 H192 B3 Cu6 F12.36 N48 O118
Title of publication	Large (H2O)56(OH)6and (H2O)20Clusters inside a Nanometer-Sized M6L8Cage Constructed by Five-Coordinated Copper(II) and Flexible Carboxamide-Containing Tripodal Ligand
Authors of publication	Wang, Yan; Okamura, Taka-aki; Sun, Wei-Yin; Ueyama, Norikazu
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	802
a	28.239 ± 0.019 Å
b	28.239 ± 0.019 Å
c	28.239 ± 0.019 Å
α	90°
β	90°
γ	90°
Cell volume	22519 ± 3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	211
Hermann-Mauguin space group symbol	I 4 3 2
Hall space group symbol	I 4 2 3
Residual factor for all reflections	0.1812
Residual factor for significantly intense reflections	0.1573
Weighted residual factors for significantly intense reflections	0.4066
Weighted residual factors for all reflections included in the refinement	0.4236
Goodness-of-fit parameter for all reflections included in the refinement	1.67
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503521.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503521.cif
41609	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503521 via cif-deposit CGI script.	4503521.cif