Crystallography Open Database

Information card for entry 4329923

Preview

Coordinates	4329923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H93 Cl2 Mn3 N12 O21 P2
Calculated formula	C90 H93 Cl2 Mn3 N12 O21 P2
SMILES	[Mn]123([O]=P4(O[Mn]56([O]=P(O1)(O[Mn]17(O4)([n]4c8c9[n]1cccc9ccc8ccc4)[n]1cccc4c1c1[n]7cccc1cc4)C1CCCC1)([n]1cccc4c1c1[n]5cccc1cc4)[n]1cccc4c1c1[n]6cccc1cc4)C1CCCC1)([n]1c4c5[n]2cccc5ccc4ccc1)[n]1c2c4[n]3cccc4ccc2ccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.OC.OC.OC.OC.OCC.OC.OC
Title of publication	Carboxylate-Free Manganese(II) Phosphonate Assemblies: Synthesis, Structure, and Magnetism
Authors of publication	Vadapalli Chandrasekhar; Joydeb Goura; E. Carolina Sañudo
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8479 - 8487
a	10.688 ± 0.002 Å
b	15.235 ± 0.003 Å
c	27.509 ± 0.005 Å
α	95.281 ± 0.004°
β	97.824 ± 0.004°
γ	94.734 ± 0.004°
Cell volume	4398.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.157
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2554
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
179402 (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 4/32/99.	4329923.cif
79166	2013-04-04	cif/ Adding structures of 4329923 via cif-deposit CGI script.	4329923.cif