Crystallography Open Database

Information card for entry 2104580

Preview

Coordinates	2104580.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	bis(bis(mu(2)-3-Bromobenzoato-O,O')-2,2'-bipyridyl)-(3-bromobenzoato-O,O')- terbium(iii) bis(3-bromo-benzoic acid) dihydrate
Formula	C76 H52 Br8 N4 O18 Tb2
Calculated formula	C76 H54 Br8 N4 O18 Tb2
SMILES	C1(c2cc(ccc2)Br)=[O][Tb]2345([n]6ccccc6c6[n]2cccc6)([O]=C(c2cccc(c2)Br)O[Tb]26(O1)([n]1ccccc1c1[n]2cccc1)([O]=C(c1cc(ccc1)Br)O5)([O]=C(c1cccc(Br)c1)O4)[O]=C(O6)c1cc(Br)ccc1)[O]=C(O3)c1cc(ccc1)Br.OC(=O)c1cc(Br)ccc1.O.OC(=O)c1cc(Br)ccc1.O
Title of publication	Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Authors of publication	Marsh, Richard E.
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	6
Pages of publication	782 - 783
a	11.824 ± 0.0004 Å
b	12.2822 ± 0.0004 Å
c	14.4063 ± 0.0005 Å
α	104.507 ± 0.002°
β	94.677 ± 0.002°
γ	98.883 ± 0.002°
Cell volume	1985.28 ± 0.12 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
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
194546 (current)	2017-03-27	cif/2/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2000653, 2000847, 2001848, 2003280, 2003467, 2003507, 2004507, 2006429, 2008050, 2013999, 2016215, 2101539, 2101724, 2101725, 2101780, 2102363, 2102395, 2102428, 2102434, 2103199, 2103864, 2104580, 2107030, 2200985, 2209628, 2215729.	2104580.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.	2104580.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104580.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104580.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104580.cif
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).	2104580.cif
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.	2104580.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104580.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.	2104580.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	2104580.cif