Crystallography Open Database

Information card for entry 1513027

Preview

Coordinates	1513027.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-((Biphenyl-2,2'-dicarboxylato)-bis(μ~2~-3,3',5,5'-tetramethyl- 4,4'-bipyrazole)-copper(ii) monohydrate)
Formula	C34 H38 Cu N8 O5
Calculated formula	C34 H38 Cu N8 O5
Title of publication	Synthesis and structure of coordination polymers of Mn2+, Cu2+, Ag+, Zn2+ and Cd2+ by combination of bipyrazole and diphenate ligands
Authors of publication	Jens Hunger
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	397
Pages of publication	60 - 68
a	8.4769 ± 0.0003 Å
b	18.5949 ± 0.0007 Å
c	22.2123 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3501.3 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513027.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513027.cif
91353	2013-12-12	cif/ Adding structures of 1513027 via cif-deposit CGI script.	1513027.cif