Crystallography Open Database

Information card for entry 2016831

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Preview

Coordinates	2016831.cif
Structure factors	2016831.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'-tetraaquacobalt(II)] hydrogen 3-phosphonatobenzenesulfonate]
Formula	C16 H21 Co N2 O10 P S
Calculated formula	C16 H21 Co N2 O10 P S
SMILES	[Co]([OH2])([OH2])([OH2])([OH2])([n]1ccc(c2ccncc2)cc1)[n]1ccc(cc1)c1cc[n](cc1)[Co]([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1cccc(P(=O)(O)[O-])c1.S(=O)(=O)([O-])c1cccc(P(=O)(O)[O-])c1
Title of publication	Hydrogen-bonded layers directed by the [3-O~3~S‒C~6~H~4~‒PO~3~H]^2{-^} dianion: <i>catena</i>-poly[[silver(I)-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 3-[hydroxy(oxido)phosphinoyl]benzenesulfonate trihydrate] and <i>catena</i>-poly[[[tetraaquacobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 3-[hydroxy(oxido)phosphinoyl]benzenesulfonate]
Authors of publication	Du, Zi-Yi; Liu, Qing-Yan; Wen, He-Rui; Xie, Yong-Rong; Huang, Jian-Jun
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	11
Pages of publication	m353 - m357
a	14.9569 ± 0.0008 Å
b	22.5625 ± 0.0011 Å
c	12.1697 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4106.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180837 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/68.	2016831.cif 2016831.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2016831.cif 2016831.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016831.cif 2016831.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.	2016831.cif 2016831.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016831.cif 2016831.hkl
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	2016831.cif 2016831.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016831.cif 2016831.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).	2016831.cif 2016831.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.	2016831.cif 2016831.hkl
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2016831.cif 2016831.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.	2016831.cif 2016831.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016831.cif 2016831.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.	2016831.cif 2016831.hkl
601	2009-03-27	Adding CIFs deposited from Acta-Cryst-C-2008_09-12/.	2016831.cif