Crystallography Open Database

Information card for entry 4502551

Preview

Coordinates	4502551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H81 Gd N O26 P S4
Calculated formula	C62 H81 Gd N O26 P S4
SMILES	[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(c1cc2c([O-])c(c1)Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-])cc(c1)S(=O)(=O)[O-])=O.O.O.O.[P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N+]1(CCCC1)(C)CCCC
Title of publication	p-Sulfonatocalix[4]arene−Pyrrolidinium Complexation in Building Multicomponent Layered Arrays
Authors of publication	Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	3
Pages of publication	1312
a	12.5895 ± 0.0003 Å
b	14.5373 ± 0.0003 Å
c	19.6811 ± 0.0003 Å
α	78.959 ± 0.002°
β	75.828 ± 0.002°
γ	73.233 ± 0.002°
Cell volume	3315.41 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179556 (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 4/50/25.	4502551.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4502551.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502551.cif
36472	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502551 via cif-deposit CGI script.	4502551.cif