Crystallography Open Database

Information card for entry 8102451

Preview

Coordinates	8102451.cif

Structure parameters

Formula	C50 H40 Ba N10 O4 S2
Calculated formula	C50 H40 Ba N10 O4 S2
Title of publication	Crystal structure of tetraaqua-bis(1,10-phenanthroline)barium(II) dithiocyanate — 1,10-phenanthroline (1:2), [Ba(H2O)4(C12H8N2)2](NCS)2 · 2C12H8N2
Authors of publication	Li Han; Jing-Yuan Zhang; Wei-Shan Zhu; Wen-Xia Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	405
a	6.981 ± 0.005 Å
b	12.148 ± 0.005 Å
c	14.32 ± 0.005 Å
α	76.397 ± 0.005°
β	87.013 ± 0.005°
γ	77.94 ± 0.005°
Cell volume	1154.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 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.	8102451.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102451.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102451.cif
13190	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102451 via cif-deposit CGI script.	8102451.cif