Crystallography Open Database

Information card for entry 4071986

4071985 << 4071986 >> 4071987

Preview

Coordinates	4071986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 K2 Mn4 N12 O14
Calculated formula	C38 H38 K2 Mn4 N12 O14
SMILES	[Mn]12(C#[O])(C#[O])(C#[O])n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3.[Mn]12(C#[O])(C#[O])(C#[O])n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3.[K+].[K]([O](CC)CC)[O](CC)CC
Title of publication	Di- and Tritopic Poly(pyrazol-1-yl)borate Ligands: Synthesis, Characterization, and Reactivity toward [Mn(CO)5Br]
Authors of publication	Morawitz, Thorsten; Zhang, Fan; Bolte, Michael; Bats, Jan W.; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5067
a	10.3347 ± 0.0011 Å
b	16.2699 ± 0.0012 Å
c	29.092 ± 0.003 Å
α	90°
β	91.446 ± 0.009°
γ	90°
Cell volume	4890.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1126
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	0.582
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
178608 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/19.	4071986.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4071986.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071986.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071986.cif
44162	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071985, 4071986, 4071987, 4071988, 4071989, 4071990, 4071991, 4071992, 4071993, 4071994 via cif-deposit CGI script.	4071986.cif