Crystallography Open Database

Information card for entry 4512735

Preview

Coordinates	4512735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 Cu2 N12 O10
Calculated formula	C42 H40 Cu2 N12 O10
Title of publication	A New Quartz-like Metal‒Organic Framework Constructed from a Versatile Pyrazole-Based Spacer
Authors of publication	Guedes, Guilherme P.; Santos, Igor F.; Mercante, Luiza A.; Speziali, Nivaldo L.; Resende, Jackson A. L. C.; Bernardino, Alice M. R.; Andruh, Marius; Vaz, Maria G. F.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1027
a	12.4202 ± 0.0006 Å
b	13.843 ± 0.0006 Å
c	13.9603 ± 0.0008 Å
α	90°
β	115.446 ± 0.006°
γ	90°
Cell volume	2167.4 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179675 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27.	4512735.cif
134744	2015-04-04	cif/ Updating files of 4512735, 4512736 Original log message: Adding full bibliography for 4512735--4512736.cif.	4512735.cif
132136	2015-02-21	cif/ Adding structures of 4512735 via cif-deposit CGI script.	4512735.cif