Crystallography Open Database

Information card for entry 4322248

Preview

Coordinates	4322248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Mn N18 O4
Calculated formula	C48 H64 Mn N18 O4
SMILES	[n]1(ccc(cc1)C1[N](=O)C(C(N=1)(C)C)(C)C)[Mn](N=N#N)(N=N#N)([n]1ccc(cc1)C1[N](C(C(N=1)(C)C)(C)C)=O)([n]1ccc(cc1)C1[N](C(C(N=1)(C)C)(C)C)=O)[n]1ccc(cc1)C1[N](=O)C(C(N=1)(C)C)(C)C
Title of publication	Manganese (II) Coordination Complexes Involving Nitronyl Nitroxide Radicals
Authors of publication	Mohammed Fettouhi; Mazen Khaled; Abdel Waheed; Stéphane Golhen; Lahcène Ouahab; Jean-Pascal Sutter; Olivier Kahn
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3967 - 3971
a	7.0037 ± 0.0019 Å
b	13.8849 ± 0.0013 Å
c	14.0362 ± 0.0019 Å
α	90.34 ± 0.01°
β	101.417 ± 0.018°
γ	92.919 ± 0.013°
Cell volume	1336 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179325 (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 4/32/22.	4322248.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.	4322248.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322248.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322248.cif
20516	2011-06-10	../uploads/cif-deposit/cod/cif Adding structures of 4322248 via cif-deposit CGI script.	4322248.cif