Crystallography Open Database

Information card for entry 4322319

Preview

Coordinates	4322319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H56 F24 Mn2 N4 O14 P2
Calculated formula	C70 H56 F24 Mn2 N4 O14 P2
SMILES	c12ccc(cc1)P(=[O][Mn]13(ON4C(c5ccc(cc5)P(=[O][Mn]56(ON7C2=N(C(C7(C)C)(C)C)=O)([O]=C(C=C(O5)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O6)C(F)(F)F)(c2ccccc2)c2ccccc2)=N(C(C4(C)C)(C)C)=O)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structure, and Magnetism of Mono- and Binuclear Manganese(II) Compounds of Nitronyl Nitroxide Substituted Phosphine Oxides
Authors of publication	Corinne Rancurel; Daniel B. Leznoff; Jean-Pascal Sutter; Stéphane Golhen; Lahcène Ouahab; Janis Kliava; Olivier Kahn
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4753 - 4758
a	12.463 ± 0.006 Å
b	19.315 ± 0.003 Å
c	17.084 ± 0.009 Å
α	90°
β	98.49 ± 0.02°
γ	90°
Cell volume	4067 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1706
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179326 (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 4/32/23.	4322319.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.	4322319.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322319.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322319.cif
20590	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322319 via cif-deposit CGI script.	4322319.cif