Crystallography Open Database

Information card for entry 4330442

Preview

Coordinates	4330442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H96 Mn3 N2 O6 Si4
Calculated formula	C56 H96 Mn3 N2 O6 Si4
SMILES	c1(c(cc(cc1C)C)C)[O]1[Mn]([O](c2c(cc(cc2C)C)C)[Mn]21[O](c1c(cc(cc1C)C)C)[Mn](N([Si](C)(C)C)[Si](C)(C)C)([O]2c1c(cc(cc1C)C)C)[O]1CCCC1)([O]1CCCC1)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Synthesis, Structure, and Magnetic Studies of Manganese-Oxygen Clusters of Reduced Coordination Number, Featuring an Unchelated, 5-Coordinate Octanuclear Manganese Cluster with Water-Derived Oxo Ligands
Authors of publication	Sandeep K. Kondaveeti; Shivaiah Vaddypally; Carol Lam; Daigorou Hirai; Ni Ni; Robert J. Cava; Michael J. Zdilla
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10095 - 10104
a	10.1362 ± 0.0017 Å
b	32.734 ± 0.006 Å
c	19.57 ± 0.003 Å
α	90°
β	95.529 ± 0.003°
γ	90°
Cell volume	6463.1 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.139
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
179407 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/04.	4330442.cif
79711	2013-04-05	cif/ Adding structures of 4330442 via cif-deposit CGI script.	4330442.cif