Crystallography Open Database

Information card for entry 2219354

2219353 << 2219354 >> 2219355

Preview

Coordinates	2219354.cif
Structure factors	2219354.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Hexa-μ~2~-acetato-1:2κ^4^O:O';1:2κ^2^O:O;2:3κ^4^O:O';2:3κ^2^O:O- bis(2-amino-7-chloro-5-methyl-1,8-naphthyridine)-1κ<i>N</i>^1^,3κ<i>N</i>^1^- trizinc(II)
Formula	C30 H34 Cl2 N6 O12 Zn3
Calculated formula	C30 H34 Cl2 N6 O12 Zn3
SMILES	c1(nc2[n]([Zn]34[O]=C(O[Zn]56([O]3C(=O)C)([O]=C(O[Zn]([n]3c7c(c(cc(n7)Cl)C)ccc3N)([O]=C(O6)C)[O]5C(=O)C)C)[O]=C(O4)C)C)c(ccc2c(c1)C)N)Cl
Title of publication	Hexa-μ~2~-acetato-1:2κ^4^<i>O</i>:<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(2-amino-7-chloro-5-methyl-1,8-naphthyridine)-1κ<i>N</i>^1^,3κ<i>N</i>^1^-trizinc(II)
Authors of publication	Li, Xin-Sheng; Mo, Juan; Yuan, Li; Liu, Jian-Hua; Zhang, Su-Mei
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	9
Pages of publication	m1128
a	9.1978 ± 0.0012 Å
b	9.2108 ± 0.0013 Å
c	12.0457 ± 0.0016 Å
α	93.602 ± 0.003°
β	91.685 ± 0.002°
γ	118.247 ± 0.002°
Cell volume	895.2 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0282
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301804 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure.	2219354.cif 2219354.hkl
194623	2017-03-30	cif/ (antanas@echidna.ibt.lt) Updating the _cod_depositor_comments data item value in entries 2214177, 2214701, 2216351, 2217418, 2219354, 2220598, 2222330, 2222572, 2222926, 2240120, 4103194, 4105431, 4105432, 4342184, 7023203, 7112929.	2219354.cif 2219354.hkl
194621	2017-03-30	cif/ (antanas@echidna.ibt.lt) Balancing the opening and closing italics markup tags ("<i>", "</i>") in the _chemical_name_systematic data item value in entries 2214177, 2214701, 2216351, 2217418, 2219354, 2220598, 2222330, 2222572, 2222926, 2240120, 4103194, 4105431, 4105432, 4342184, 7023203, 7112929.	2219354.cif 2219354.hkl
181113	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/93.	2219354.cif 2219354.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2219354.cif 2219354.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2219354.cif 2219354.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.	2219354.cif 2219354.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2219354.cif 2219354.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2219354.cif 2219354.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).	2219354.cif 2219354.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.	2219354.cif 2219354.hkl
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.	2219354.cif 2219354.hkl
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.	2219354.cif 2219354.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2219354.cif 2219354.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2219354.cif 2219354.hkl
605	2009-03-27	Adding CIFs from the Acta-Cryst-E-2008_09-12/ deposition.	2219354.cif