Crystallography Open Database

Information card for entry 4329106

Preview

Coordinates	4329106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Cl2 Mn3 N4 Na O24
Calculated formula	C44 H50 Cl2 Mn3 N4 Na O24
SMILES	c1cccc2C3(C[O]4[Mn]56([n]12)([n]1ccccc1C(C)(CO5)C[O]6[Mn]124([O]=C(C(C)C)O2)[O]2CC4(c5cccc[n]5[Mn]562([n]2ccccc2C(C)(CO5)C[O]16)OC4)C)OC3)C.[OH](C)[Na][OH]C.[O-]Cl(=O)(=O)=O.CO.Cl(=O)(=O)(=O)[O-].O.CO
Title of publication	Two Novel Heterometallic Chains Featuring MnII and NaI Ions in Trigonal-Prismatic Geometries Alternately Linked to Octahedral MnIV Ions: Synthesis, Structures, and Magnetic Behavior
Authors of publication	Sandip Mukherjee; Yogesh P. Patil; Partha Sarathi Mukherjee
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4888 - 4890
a	12.847 ± 0.003 Å
b	22.558 ± 0.005 Å
c	10.458 ± 0.002 Å
α	90°
β	120.78 ± 0.03°
γ	90°
Cell volume	2603.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179394 (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 4/32/91.	4329106.cif
78146	2013-04-01	cif/ Adding structures of 4329106 via cif-deposit CGI script.	4329106.cif