Crystallography Open Database

Information card for entry 4308035

Preview

Coordinates	4308035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 B F24 Mn N6 O3
Calculated formula	C56 H48 B F24 Mn N6 O3
SMILES	[Mn]([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)C)(C#[O])(C#[O])C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Pyrazole Complexes as Anion Receptors: Effects of Changing the Metal, the Pyrazole Substitution Pattern, and the Number of Pyrazole Ligands
Authors of publication	Sonia Nieto; Julio Pérez; Lucía Riera; Víctor Riera; Daniel Miguel; James A. Golen; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3407 - 3418
a	10.814 ± 0.007 Å
b	15.8 ± 0.007 Å
c	19.85 ± 0.009 Å
α	74.826 ± 0.014°
β	76.374 ± 0.015°
γ	83.188 ± 0.014°
Cell volume	3175 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1011
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2172
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179118 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/80.	4308035.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308035.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308035.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.	4308035.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308035.cif