Crystallography Open Database

Information card for entry 4501619

Preview

Coordinates	4501619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H54 O27 Zn4
Calculated formula	C66 H48 O27 Zn4
Title of publication	New Metal−Organic Framework with Uninodal 4-Connected Topology Displaying Interpenetration, Self-Catenation, and Second-Order Nonlinear Optical Response
Authors of publication	Liu, Tian-Fu; Lü, Jian; Guo, Zhengang; Proserpio, Davide M.; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1489
a	19.891 ± 0.003 Å
b	24.552 ± 0.005 Å
c	29.286 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	14302 ± 5 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2245
Weighted residual factors for all reflections included in the refinement	0.2407
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501619.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501619.cif
35992	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501619 via cif-deposit CGI script.	4501619.cif