Crystallography Open Database

Information card for entry 2219589

2219588 << 2219589 >> 2219590

Preview

Coordinates	2219589.cif
Structure factors	2219589.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Betaine Manganese Bromide
Chemical name	catena-Poly[[manganese(II)-tris(μ-betaine-κ^2^<i>O</i>:<i>O</i>')] tetrabromidomanganese(IV)]
Formula	C15 H33 Br4 Mn2 N3 O6
Calculated formula	C15 H33 Br4 Mn2 N3 O6
SMILES	[Mn]12[O]=C(C[N+](C)(C)C)O[Mn]([O]=C(O1)C[N+](C)(C)C)([O]=C(O2)C[N+](C)(C)C)(OC(=O)C[N+](C)(C)C)(OC(=O)C[N+](C)(C)C)OC(=O)C[N+](C)(C)C.[Mn](Br)(Br)([Br-])[Br-].[Mn](Br)(Br)([Br-])[Br-]
Title of publication	<i>catena</i>-Poly[[manganese(II)-tris(μ-betaine-κ^2^<i>O</i>:<i>O</i>')] tetrabromidomanganate(IV)
Authors of publication	Kocadag, Maria; Fleck, Michel; Bohatý, Ladislav
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	10
Pages of publication	m1273 - m1274
a	9.14 ± 0.002 Å
b	12.7 ± 0.002 Å
c	12.871 ± 0.003 Å
α	66.557 ± 0.006°
β	86.063 ± 0.007°
γ	89.249 ± 0.007°
Cell volume	1367.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0958
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
181115 (current)	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 2/21/95.	2219589.cif 2219589.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.	2219589.cif 2219589.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2219589.cif 2219589.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.	2219589.cif 2219589.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2219589.cif 2219589.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	2219589.cif 2219589.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2219589.cif 2219589.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).	2219589.cif 2219589.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.	2219589.cif 2219589.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' ) &	2219589.cif 2219589.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.	2219589.cif 2219589.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2219589.cif 2219589.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2219589.cif 2219589.hkl
605	2009-03-27	Adding CIFs from the Acta-Cryst-E-2008_09-12/ deposition.	2219589.cif