Crystallography Open Database

Information card for entry 7103812

Preview

Coordinates	7103812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H64 B9 Mn N2 O3 P2
Calculated formula	C54 H64 B9 Mn N2 O3 P2
SMILES	[Mn]12345([C]67([BH]891[BH]1%102[BH]23[BH]3%114[BH]456[BH]578[BH]691[BH]%1023[BH]%11456)c1ccccc1)(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC.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	13.4979 ± 0.0009 Å
b	26.154 ± 0.002 Å
c	15.1792 ± 0.0014 Å
α	90°
β	91.521 ± 0.007°
γ	90°
Cell volume	5356.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1815
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.2466
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	7103812.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.	7103812.cif
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.	7103812.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103812.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103812.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.	7103812.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.	7103812.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103812.cif