Crystallography Open Database

Information card for entry 2105680

Preview

Coordinates	2105680.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1)
Formula	C25 H37 N2 O4.5 S
Calculated formula	C25 H37 N2 O4.5 S
SMILES	S(=O)(=O)(c1ccc([O-])cc1)c1ccc(O)cc1.N1CCC(CC1)CCCC1CC[NH2+]CC1.O
Title of publication	Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)
Authors of publication	Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	573 - 590
a	12.2739 ± 0.001 Å
b	19.454 ± 0.002 Å
c	20.6251 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4924.8 ± 0.7 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	2002976
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209627 (current)	2018-08-12	cif/2/ Marking entry 2105680 as a duplicate of entry 2002976.	2105680.cif
209626	2018-08-12	cif/2/ Updating bibliography in entries 2002971-2002976, 2105680.	2105680.cif
188723	2016-11-28	cif/2 Fixing some Z values and formulae	2105680.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105680.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.	2105680.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 {}'	2105680.cif
90956	2013-11-21	cif/ Adding structures of 2105680 via cif-deposit CGI script.	2105680.cif