Crystallography Open Database

Information card for entry 7200368

7200367 << 7200368 >> 7200369

Preview

Coordinates	7200368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H56 Cu4 N14 O14 S10
Calculated formula	C50 H50 Cu4 N14 O12 S10
SMILES	N(=O)(=O)[O-].N(=O)(=O)[O-].[Cu]123([S]=c4cc[nH]cc4)[S](=c4cc[nH]cc4)[Cu]1([S]([Cu]14([Cu]([S]2=c2cc[nH]cc2)([S]=c2cc[nH]cc2)([S]1=c1cc[nH]cc1)[S]4=c1cc[nH]cc1)[S]=c1cc[nH]cc1)=c1cc[nH]cc1)([S]=c1cc[nH]cc1)[S]3=c1cc[nH]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium copper(I) frameworks
Authors of publication	Bianketti, Sławomir; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	763
a	10.2694 ± 0.0007 Å
b	10.5731 ± 0.0008 Å
c	16.786 ± 0.0012 Å
α	72.924 ± 0.001°
β	80.353 ± 0.001°
γ	81.628 ± 0.001°
Cell volume	1708.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180334 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03.	7200368.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200368.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200368.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7200368.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200368.cif