Crystallography Open Database

Information card for entry 7034550

Preview

Coordinates	7034550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H126 F K Mn4 O34 S8
Calculated formula	C96 H126 F K Mn4 O34 S8
Title of publication	Discrete polynuclear manganese(ii) complexes with thiacalixarene ligands: synthesis, structures and photophysical properties.
Authors of publication	Suffren, Yan; O'Toole, Niall; Hauser, Andreas; Jeanneau, Erwann; Brioude, Arnaud; Desroches, Cédric
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	17
Pages of publication	7991 - 8000
a	12.0143 ± 0.0009 Å
b	12.3064 ± 0.0007 Å
c	18.2691 ± 0.0008 Å
α	101.431 ± 0.004°
β	99.543 ± 0.006°
γ	90.807 ± 0.005°
Cell volume	2607.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections	0.125
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.9814
Diffraction radiation probe	x-ray
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
180051 (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 7/03/45.	7034550.cif
138745	2015-06-07	cif/ Updating files of 7034550 Original log message: Adding full bibliography for 7034550.cif.	7034550.cif
134312	2015-03-24	cif/ Adding structures of 7034550 via cif-deposit CGI script.	7034550.cif