Crystallography Open Database

Information card for entry 7704869

Preview

Coordinates	7704869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128.4 H144.4 Ca2 Mn6 N12.2 O34.9
Calculated formula	C128.4 H142.6 Ca2 Mn6 N12.2 O34.9
Title of publication	The first amino acid bound manganese-calcium clusters: a {[MnCa]<sub>2</sub>} methylalanine complex, and a [MnCa] trigonal prism.
Authors of publication	Tziotzi, Thomais G.; Andreou, Evangelos K.; Tzanetou, Eirini; Kalofolias, Dimitris A.; Cutler, Daniel J.; Weselski, Marek; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	30
Pages of publication	10339 - 10343
a	14.303 ± 0.004 Å
b	15.673 ± 0.005 Å
c	15.979 ± 0.005 Å
α	107.04 ± 0.03°
β	99.23 ± 0.03°
γ	97.21 ± 0.03°
Cell volume	3323.5 ± 1.9 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 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	0.105
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
257535 (current)	2020-10-06	cif/ Updating files of 7704869, 7704870 Original log message: Adding full bibliography for 7704869--7704870.cif.	7704869.cif
255016	2020-08-06	cif/ Updating files of 7704869, 7704870 Original log message: Adding full bibliography for 7704869--7704870.cif.	7704869.cif
254375	2020-07-17	cif/ Adding structures of 7704869, 7704870 via cif-deposit CGI script.	7704869.cif