Crystallography Open Database

Information card for entry 2017491

2017490 << 2017491 >> 2017492

Preview

Coordinates	2017491.cif
Structure factors	2017491.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>R</i>,2<i>R</i>,3<i>S</i>,5<i>S</i>,8<i>S</i>)-3-hydroxy-8-methyl-8- azoniabicyclo[3.2.1]octane-2-carboxylate tetrachloridoaurate(III)
Formula	C9 H16 Au Cl4 N O3
Calculated formula	C9 H16 Au Cl4 N O3
SMILES	[Au](Cl)(Cl)(Cl)[Cl-].O=C(O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C
Title of publication	The hydrated and anhydrous gold(III) tetrachloride salts of <small>L</small>-ecgonine, an important forensic toxicology marker for cocaine
Authors of publication	Wood, Matthew R.; Thompson, Hugh W.; Brettell, Thomas A.; Lalancette, Roger A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	m4 - m8
a	10.0276 ± 0.0001 Å
b	15.7339 ± 0.0002 Å
c	18.6416 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2941.15 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.019
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180843 (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 2/01/74.	2017491.cif 2017491.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.	2017491.cif 2017491.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017491.cif 2017491.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.	2017491.cif 2017491.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017491.cif 2017491.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).	2017491.cif 2017491.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.	2017491.cif 2017491.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2017491.cif 2017491.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2017491.cif