Crystallography Open Database

Information card for entry 7012617

Preview

Coordinates	7012617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 B Mn2 N6 O6
Calculated formula	C20 H13 B Mn2 N6 O6
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[B]12n3[n](ccc3)[Mn]([n]3n1ccc3)([n]1n2ccc1)(C#[O])(C#[O])C#[O]
Title of publication	Cymantrene-based tris(1-pyrazolyl)borates: synthesis and structural characterization of di- and trimetallic complexes
Authors of publication	Alireza Haghiri Ilkhechi; ShengLi Guo; Michael Bolte; Matthias Wagner
Journal of publication	Dalton Trans.
Year of publication	2003
Journal issue	11
Pages of publication	2303 - 2307
a	9.383 ± 0.0009 Å
b	22.907 ± 0.002 Å
c	10.5301 ± 0.0009 Å
α	90°
β	105.298 ± 0.007°
γ	90°
Cell volume	2183.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
179830 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/26.	7012617.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012617.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012617.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.	7012617.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012617.cif