Crystallography Open Database

Information card for entry 7110561

Preview

Coordinates	7110561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H88 As4 N8 Na4
Calculated formula	C48 H88 As4 N8 Na4
SMILES	[As]12[N]3([Na][N]4([As]5N([As]([N]([Na][N]([As](N1C1CCCCC1)N2C1CCCCC1)([Na]4)C1CCCCC1)([Na]3)C1CCCCC1)N5C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1
Title of publication	Geometric control of cage architecture; observation of ligand-selective behaviour in the structures of [{As2(NCy)4}2M4] (M = Na, Cu; Cy = C6H11)
Authors of publication	Bashall, Alan; McPartlin, Mary; Beswick, Michael A.; Harron, Eilis A.; Hopkins, Alexander D.; Kidd, Sara J.; Raithby, Paul R.; Wright, Dominic S.; Steiner, Alexander
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	12
Pages of publication	1145
a	24.883 ± 0.005 Å
b	37.424 ± 0.008 Å
c	11.98 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	11156 ± 9 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1515
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	1.284
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
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110561.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110561.cif
95400	2014-01-28	cif/ Adding structures of 7110561 via cif-deposit CGI script.	7110561.cif