Crystallography Open Database

Information card for entry 7011282

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Coordinates	7011282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H92 B4 F16 Mn4 N30 O18
Calculated formula	C86 H92 B4 F16 Mn4 N30 O18
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12(COCc3c(COCC45n6ccc[n]6[Mn](C#[O])(C#[O])(C#[O])([n]6cccn46)[n]4cccn54)cc(COCC45n6ccc[n]6[Mn](C#[O])(C#[O])(C#[O])([n]6cccn46)[n]4cccn54)c(c3)COCC34n5ccc[n]5[Mn](C#[O])(C#[O])(C#[O])([n]5cccn35)[n]3cccn43)n3ccc[n]3[Mn](C#[O])(C#[O])(C#[O])([n]3cccn13)[n]1cccn21.C(#N)C.C(#N)C.C(C)OCC.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.C(#N)C.C(C)OCC.C(#N)C
Title of publication	Supramolecular structure of {C6H2[CH2OCH2C(pz)3]4[Mn(CO)3]4}(BF4)4 based on tetrametallic organometallic building blocks constructed from a multitopic tris(pyrazolyl)methane ligand
Authors of publication	Daniel L. Reger; Radu F. Semeniuc; Mark D. Smith
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	4
Pages of publication	476 - 477
a	11.8441 ± 0.0009 Å
b	17.6246 ± 0.0013 Å
c	25.6874 ± 0.0019 Å
α	90°
β	99.538 ± 0.002°
γ	90°
Cell volume	5288.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2164
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7011282.cif
179816	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 7/01/12.	7011282.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011282.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011282.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7011282.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011282.cif