Crystallography Open Database

Information card for entry 1100801

Preview

Coordinates	1100801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H62 Cl2 F24 N12 O4 P8 Ru2
Calculated formula	C34 H62 Cl2 F24 N12 O4 P8 Ru2
Title of publication	Effect of pH on the Biphasic Catalytic Hydrogenation of Benzylidene Acetone Using CpRu(PTA)~2~H
Authors of publication	Mebi, Charles A.; Frost, Brian J.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	10
Pages of publication	2339 - 2346
a	6.5764 ± 0.0009 Å
b	13.4764 ± 0.0019 Å
c	17.321 ± 0.002 Å
α	75.545 ± 0.002°
β	81.394 ± 0.002°
γ	82.551 ± 0.002°
Cell volume	1462.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1534
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180561 (current)	2016-03-28	cif/1/10/ (antanas@kurmis) Adding full bibliography and additional information from the original publication to entries 1100801, 1100802.	1100801.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100801.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1100801.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100801.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1100801.cif
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.	1100801.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100801.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100801.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100801.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100801.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100801.cif