Crystallography Open Database

Information card for entry 2103703

Preview

Coordinates	2103703.cif
Structure factors	2103703.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) irradiated
Formula	C16 H22 Co D N6 O4
Calculated formula	C16 H22 Co D N6 O4
Title of publication	Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes
Authors of publication	Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo
Journal of publication	Acta Crystallographica Section B
Year of publication	2001
Journal volume	57
Journal issue	4
Pages of publication	551 - 559
a	16.023 ± 0.005 Å
b	12.627 ± 0.002 Å
c	9.628 ± 0.002 Å
α	90°
β	94.23 ± 0.02°
γ	90°
Cell volume	1942.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.132
Weighted residual factors for all reflections	0.3278
Weighted residual factors for significantly intense reflections	0.3276
Goodness-of-fit parameter for all reflections	3.303
Goodness-of-fit parameter for significantly intense reflections	3.311
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.06 Å
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180897 (current)	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 2/10/37.	2103703.cif 2103703.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.	2103703.cif 2103703.hkl
171462	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2.	2103703.cif 2103703.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.	2103703.cif 2103703.hkl
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2103703.cif 2103703.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103703.cif 2103703.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.	2103703.cif 2103703.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103703.cif 2103703.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	2103703.cif 2103703.hkl
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	2103703.cif 2103703.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103703.cif 2103703.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).	2103703.cif 2103703.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.	2103703.cif 2103703.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.	2103703.cif 2103703.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.	2103703.cif 2103703.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.	2103703.cif 2103703.hkl
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103703.cif