Crystallography Open Database

Information card for entry 1544011

Preview

Coordinates	1544011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H108 Cl5 K Mn4 O14
Calculated formula	C103.994 H108 Cl5 K Mn4 O14
SMILES	[Mn]1234([Cl]56[Mn]78([Cl]1[K]19([Cl]7[Mn]75([Cl]9[Mn]6([Cl]21)([O]=C(O7)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]4)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)([O]=C(O8)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]=C(O3)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1)[O]1CCCC1
Title of publication	Constructing anhydrous halide bridged manganese(II) clusters: Synthesis, structures and magnetic properties
Authors of publication	Utko Jozef; Canaj Angelos B.; Milios Constantinos J.; Dobrzynska Danuta; Pawlus, Katarzyna; Mikołajczyk, Alicja; Lis, Tadeusz
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	458 - 464
a	14.388 ± 0.004 Å
b	28.901 ± 0.008 Å
c	23.224 ± 0.006 Å
α	90°
β	99.04 ± 0.03°
γ	90°
Cell volume	9537 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1119
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1544011.cif
186150	2016-09-06	cif/ Adding structures of 1544011 via cif-deposit CGI script.	1544011.cif