Crystallography Open Database

Information card for entry 7031728

Preview

Coordinates	7031728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Ca2 Cl12 Mn N4 O14
Calculated formula	C33 H28 Ca2 Cl12 Mn N4 O14
Title of publication	Preparation and properties of a calcium(ii)-based molecular chain decorated with manganese(ii) butterfly-like complexes.
Authors of publication	Benniston, A. C.; Melnic, S.; Turta, C.; Arauzo, A. B.; Bartolomé, J; Bartolomé, E; Harrington, R. W.; Probert, M. R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	35
Pages of publication	13349 - 13357
a	16.6682 ± 0.0003 Å
b	16.9652 ± 0.0004 Å
c	17.2318 ± 0.0004 Å
α	90°
β	92.128 ± 0.002°
γ	90°
Cell volume	4869.44 ± 0.18 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180023 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17.	7031728.cif
123444	2014-09-08	cif/ Updating files of 7031728 Original log message: Adding full bibliography for 7031728.cif.	7031728.cif
120725	2014-07-24	cif/ Adding structures of 7031728 via cif-deposit CGI script.	7031728.cif