Crystallography Open Database

Information card for entry 4123348

Preview

Coordinates	4123348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 Cd2 N2 O13 S4
Calculated formula	C42 H37 Cd2 N2 O13 S4
Title of publication	Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks.
Authors of publication	Park, Sarah S.; Hontz, Eric R.; Sun, Lei; Hendon, Christopher H.; Walsh, Aron; Van Voorhis, Troy; Dincă, Mircea
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	1774 - 1777
a	19.6 ± 0.003 Å
b	19.6 ± 0.003 Å
c	20.76 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6906.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123348.cif
132901	2015-03-04	cif/ Updating files of 4123347, 4123348, 4123349 Original log message: Adding full bibliography for 4123347--4123349.cif.	4123348.cif
130558	2015-02-04	cif/ Adding structures of 4123348 via cif-deposit CGI script.	4123348.cif