Crystallography Open Database

Information card for entry 8102787

Preview

Coordinates	8102787.cif

Structure parameters

Formula	C54 H38 Mn2 N12 O9 S3
Calculated formula	C54 H38 Mn2 N12 O9 S3
Title of publication	Crystal structure of catena-bis(5-methylisophthalato)-bis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dimanganese(II) — 2,5-bis(4-pyridyl)-1,3,4-thiadiazole — water, Mn2(C9H6O4)2(C12H8N4S)2 · C12H8N4S · H2O
Authors of publication	Ya-Zhou Xu; Wei-Ping Tang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	543
a	10.1889 ± 0.0009 Å
b	30.705 ± 0.003 Å
c	17.2285 ± 0.0015 Å
α	90°
β	102.424 ± 0.001°
γ	90°
Cell volume	5263.7 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102787.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102787.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102787.cif
13526	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102787 via cif-deposit CGI script.	8102787.cif