Crystallography Open Database

Information card for entry 4506939

Preview

Coordinates	4506939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 Cu2 N4 O22 P6
Calculated formula	C44 H50 Cu2 N4 O22 P6
Title of publication	Mechanistic Aspects for the Formation of Copper Dimer Bridged by Phosphonic Acid and Extending Its Dimensionality by Organic and Inorganic Linkers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies
Authors of publication	Tripuramallu, Bharat Kumar; Mukherjee, Sandip; Das, Samar K.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5579
a	9.9084 ± 0.0017 Å
b	17.024 ± 0.003 Å
c	16.134 ± 0.003 Å
α	90°
β	106.403 ± 0.002°
γ	90°
Cell volume	2610.7 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506939.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506939.cif
71899	2013-01-21	cif/ Adding structures of 4506938, 4506939, 4506940, 4506941, 4506942, 4506943 via cif-deposit CGI script.	4506939.cif