Crystallography Open Database

Information card for entry 4502354

Preview

Coordinates	4502354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 Mg2 O20 S12
Calculated formula	C22 H9 Mg2 O20 S12
Title of publication	Calcium and Magnesium Bicarboxylates Combined with Tetrathiafulvalene Moiety
Authors of publication	Wang, Jin-Po; Lu, Zhe-Jun; Zhu, Qin-Yu; Zhang, Ya-Ping; Qin, Yu-Rong; Bian, Guo-Qing; Dai, Jie
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2090
a	13.0264 ± 0.0016 Å
b	35.454 ± 0.004 Å
c	9.2864 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4288.8 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0712
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4502354.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502354.cif
36364	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502351, 4502352, 4502353, 4502354 via cif-deposit CGI script.	4502354.cif