Crystallography Open Database

Information card for entry 1517060

Preview

Coordinates	1517060.cif

Structure parameters

Formula	C36 H38 Mn N4 O12 P4
Calculated formula	C36 H38 Mn N4 O12 P4
SMILES	[Mn]12([O]=P(O)(O)Cc3ccc(CP(=O)(O)O)cc3)([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)[O]=P(O)(O)Cc1ccc(CP(=[O][Mn]23([n]4ccccc4c4[n]2cccc4)[n]2ccccc2c2[n]3cccc2)(O)O)cc1.P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)(O)[O-].P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)([O-])O
Title of publication	Hydrothermal syntheses and structural chemistry of Mn(II), Co(II) and Ni(II) coordination polymers with xylyl-diphosphonate ligands
Authors of publication	Tiffany M. Smith; Diona Symester; Kathryn Perrin; Jose Vargas; Michael Tichenor; Charles J. O-Connor; Jon Zubieta
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	46 - 59
a	18.035 ± 0.003 Å
b	24.643 ± 0.004 Å
c	8.766 ± 0.0013 Å
α	90°
β	102.609 ± 0.002°
γ	90°
Cell volume	3802 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1517060.cif
119969	2014-07-10	cif/ Adding structures of 1517060 via cif-deposit CGI script.	1517060.cif