Crystallography Open Database

Information card for entry 7103813

Preview

Coordinates	7103813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 B9 Mn N O3 P2
Calculated formula	C46 H44 B9 Mn N O3 P2
SMILES	[Mn]12345(C#[O])(C#[O])(C#[O])[C]67(c8ccccc8)[BH]891[BH]1%102[BH]23[BH]3%114[BH]456[BH]578[BH]691[BH]%1023[BH]%11456.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The seventeen- and eighteen-electron metallacarbaboranes [1,1,1-(CO)~3~-2-Ph-closo-1,2-MnCB~9~H~9~]^n-^ (n = 1, 2): a structurally characterized, redox-related pair
Authors of publication	Du, Shaowu; Farley, Robert D.; Harvey, Jeremy N.; Jeffery, John C.; Kautz, Jason A.; Maher, John P.; McGrath, Thomas D.; Murphy, Damien M.; Riis-Johannessen, T.; Stone, F. Gordon A.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1846 - 1847
a	10.8998 ± 0.0001 Å
b	13.9049 ± 0.0001 Å
c	15.7182 ± 0.0002 Å
α	85.196 ± 0.001°
β	70.333 ± 0.001°
γ	79.926 ± 0.001°
Cell volume	2207.91 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
208980 (current)	2018-07-12	cif/7/10/ Updating bibliography in entries 7101389, 7101393, 7101394, 7101412, 7101413, 7101414, 7101415, 7101451, 7101452, 7101453, 7101466, 7101467, 7101468, 7101469, 7101522, 7101523, 7101533, 7101534, 7101590, 7103724, 7103812, 7103813, 7104097, 7104098, 7106833, 7106834, 7106835, 7106836, 7106837, 7106838, 7106839.	7103813.cif
180141	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/38.	7103813.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7103813.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103813.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103813.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.	7103813.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.	7103813.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103813.cif