Crystallography Open Database

Information card for entry 2016625

2016624 << 2016625 >> 2016626

Preview

Coordinates	2016625.cif
Structure factors	2016625.hkl
Original IUCr paper	HTML

Structure parameters

Common name	[(k2-N2-Bp)Mg(THF)]
Chemical name	bis[dihydridobis(pyrazol-1-yl)borato-κ^2^<i>N</i>,<i>N</i>'](tetrahydrofuran- κO)magnesium(II)
Formula	C16 H24 B2 Mg N8 O
Calculated formula	C16 H24 B2 Mg N8 O
SMILES	[Mg]12([O]3CCCC3)([n]3n([BH2]n4[n]1ccc4)ccc3)[n]1n([BH2]n3[n]2ccc3)ccc1
Title of publication	Polymeric [dihydrobis(pyrazol-1-yl)borato]potassium(I) and three dihydrobis(pyrazol-1-yl)borate‒magnesium(I) compounds obtained by disproportionation of the Grignard reagent
Authors of publication	Loroño-Gonzalez, D. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	6
Pages of publication	m228 - m232
a	9.951 ± 0.003 Å
b	10.741 ± 0.002 Å
c	20.996 ± 0.003 Å
α	99.137 ± 0.005°
β	97.41 ± 0.004°
γ	107.909 ± 0.003°
Cell volume	2070.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0841
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
180835 (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 2/01/66.	2016625.cif 2016625.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2016625.cif 2016625.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016625.cif 2016625.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.	2016625.cif 2016625.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016625.cif 2016625.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016625.cif 2016625.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).	2016625.cif 2016625.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.	2016625.cif 2016625.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.	2016625.cif 2016625.hkl
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	2016625.cif 2016625.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016625.cif 2016625.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.	2016625.cif 2016625.hkl
457	2008-10-13	Depositing files from Acta-Cryst-B-2008_02-04, Acta-Cryst-C-2008_03-08, and personal contributions.	2016625.cif