Crystallography Open Database

Information card for entry 4507179

Preview

Coordinates	4507179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H38 N6 O12 Pb3
Calculated formula	C66 H38 N6 O12 Pb3
Title of publication	A Non-Centrosymmetric Dual-Emissive Metal‒Organic Framework with Distinct Nonlinear Optical and Tunable Photoluminescence Properties
Authors of publication	Li, Lina; Zhang, Shuquan; Han, Liang; Sun, Zhihua; Luo, Junhua; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	106
a	14.052 ± 0.002 Å
b	29.581 ± 0.005 Å
c	13.319 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5536.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
179607 (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 4/50/71.	4507179.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507179.cif
73842	2013-02-21	cif/ Adding structures of 4507179 via cif-deposit CGI script.	4507179.cif