Crystallography Open Database

Information card for entry 7203609

7203608 << 7203609 >> 7203610

Preview

Coordinates	7203609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Mn N4 O13 S
Calculated formula	C27 H36 Mn N4 O13 S
SMILES	[Mn]([n]1ccc(cc1)c1ccncc1)([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1ccc(C(=O)[O-])cc1.O.O.O.O
Title of publication	Monodentate function of the 4,4?-bipyridine that systematically occurs in the 4-sulfobenzoate manganese(ii) complexes: syntheses, crystal structures, and properties
Authors of publication	Zhang, Li-Ping; Zhu, Long-Guan
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	815
a	7.1234 ± 0.0005 Å
b	18.3038 ± 0.0014 Å
c	12.4646 ± 0.0009 Å
α	90°
β	99.972 ± 0.001°
γ	90°
Cell volume	1600.6 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180367 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/36.	7203609.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203609.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203609.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203609.cif