Crystallography Open Database

Information card for entry 7006754

Preview

Coordinates	7006754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H96 B Mn2 N9 O2 S2
Calculated formula	C70 H96 B Mn2 N9 O2 S2
SMILES	[Mn]12345[S]6[Mn]789([S]1c1c%10C[N]4(CC[N]3(CC[N]2(Cc2c6c(cc(c2)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)[O]=C(O5)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
Title of publication	Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II) and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
Authors of publication	Journaux, Yves; Glaser, Thorsten; Steinfeld, Gunther; Lozan, Vasile; Kersting, Berthold
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	14
Pages of publication	1738 - 1748
a	14.555 ± 0.003 Å
b	16.707 ± 0.003 Å
c	17.295 ± 0.003 Å
α	113.54 ± 0.03°
β	110.66 ± 0.03°
γ	94.92 ± 0.03°
Cell volume	3479.5 ± 1.9 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.0535
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
179771 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/67.	7006754.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7006754.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006754.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006754.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006754.cif