Crystallography Open Database

Information card for entry 4322735

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Coordinates	4322735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H124 B Cl6 Mn6 Na O24
Calculated formula	C127.1 H122 B Cl5.68 Mn6 Na O24
SMILES	[Mn]1234([O]([Mn]567(OC(=CC(=[O]7)c7ccccc7)c7ccccc7)[O]1([Na]1789[O]3(C)[Mn]3%10([O]2C)([O]([Mn]2%11(OC(=CC(=[O]%11)c%11ccccc%11)c%11ccccc%11)([O]([Mn]%11%12([O]72C)([O]([Mn]2([O]5C)([O]61C)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)[O]8%11C)C)[O]=C(c1ccccc1)C=C(O%12)c1ccccc1)C)[O]93C)C)[O]=C(c1ccccc1)C=C(O%10)c1ccccc1)C)C)[O]=C(c1ccccc1)C=C(O4)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A Ferromagnetic Ring of Six Manganese(III) Ions with a S = 12 Ground State
Authors of publication	Gian Luca Abbati; Andrea Cornia; Antonio C. Fabretti; Andrea Caneschi; Dante Gatteschi
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	1430 - 1431
a	14.392 ± 0.003 Å
b	16.79 ± 0.002 Å
c	17.344 ± 0.003 Å
α	61.422 ± 0.011°
β	72.357 ± 0.013°
γ	88.96 ± 0.02°
Cell volume	3466.8 ± 1.2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.1164
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for all reflections	0.2741
Weighted residual factors for significantly intense reflections	0.24
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for significantly intense reflections	1.145
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179330 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/27.	4322735.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.	4322735.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322735.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322735.cif
21622	2011-06-24	../uploads/cif-deposit/cod/cif Adding structures of 4322735 via cif-deposit CGI script.	4322735.cif