Crystallography Open Database

Information card for entry 4123349

Preview

Coordinates	4123349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.94 H37.3 Mn2 N1.76 O12.59 S4
Calculated formula	C41.013 H37.485 Mn2 N1.777 O12.618 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	19.469 ± 0.0007 Å
b	19.469 ± 0.0007 Å
c	20.6804 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	6788.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.0382
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4123349.cif
132901	2015-03-04	cif/ Updating files of 4123347, 4123348, 4123349 Original log message: Adding full bibliography for 4123347--4123349.cif.	4123349.cif
130560	2015-02-04	cif/ Adding structures of 4123349 via cif-deposit CGI script.	4123349.cif