Crystallography Open Database

Information card for entry 2102071

2102070 << 2102071 >> 2102072

Preview

Coordinates	2102071.cif
Structure factors	2102071.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(C60)4(twin-TDAS)3
Formula	C252 N12 S18
Calculated formula	C252 N12 S18
SMILES	s1nc2SSc3nsnc3SSc2n1.s1nc2SSc3nsnc3SSc2n1.S1Sc2nsnc2SSc2nsnc12.c12c3c4c5c6c1c1c7c8c9c%10c1c2c1c2c3c3c4c4c%11c5c5c6c7c6c7c5c5c%11c%11c%12c%13c5c7c5c(c86)c6c9c7c%10c1c1c2c2c3c(c3c2c2c1c7c1c2c(c%123)c%13c5c61)c4%11.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26.c12c3c4c5c6c2c2c7c1c1c8c9c%10c%11c%12c8c7c7c8c2c2c6c6c5c5c%13c%14c%15c5c4c4c3c1c9c1c4c%15c3c1c%10c1c%11c4c(c%127)c5c8c2c2c6c%13c6c7c%14c3c1c7c4c5c26
Title of publication	Novel infinite three-dimensional network of neutral fullerene molecules in (C~60~)~8~(twin-TDAS)~6~
Authors of publication	Penicaud, Alain; Boubekeur, Kamal; Kotov, Alexander I.; Yagubskii, Eduard B.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	3
Pages of publication	497 - 500
a	18.8492 ± 0.001 Å
b	18.8492 ± 0.001 Å
c	18.8492 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6697 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for all reflections	0.1162
Weighted residual factors for significantly intense reflections	0.1045
Goodness-of-fit parameter for all reflections	0.56
Goodness-of-fit parameter for significantly intense reflections	0.613
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
282213 (current)	2023-04-03	cod/ Fixed a data name by changing it from '_cod_original_chemical_formula_structural' to '_cod_original_formula_structural'.	2102071.cif 2102071.hkl
218928	2019-09-30	cif/2 Fixing Z values and formulae	2102071.cif 2102071.hkl
180880	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/20.	2102071.cif 2102071.hkl
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.	2102071.cif 2102071.hkl
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.	2102071.cif 2102071.hkl
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2102071.cif 2102071.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102071.cif 2102071.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2102071.cif 2102071.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102071.cif 2102071.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102071.cif 2102071.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2102071.cif 2102071.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2102071.cif 2102071.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2102071.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2102071.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102071.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102071.cif