Crystallography Open Database

Information card for entry 4306947

Preview

Coordinates	4306947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Cl2 Mn2 N10 O2
Calculated formula	C24 H20 Cl2 Mn2 N10 O2
SMILES	[n]12ccccc1c1n3[Mn]42([OH2])([n]2n5c(nc2c2cccc[n]42)c2[n](cccc2)[Mn]25([n]3c(n1)c1cccc[n]21)(Cl)[OH2])Cl
Title of publication	In Situ Solvothermal Generation of 1,2,4-Triazolates and Related Compounds from Organonitrile and Hydrazine Hydrate: A Mechanism Study
Authors of publication	Lin Cheng; Wei-Xiong Zhang; Bao-Hui Ye; Jian-Bin Lin; Xiao-Ming Chen
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1135 - 1143
a	12.7851 ± 0.0017 Å
b	15.0878 ± 0.0019 Å
c	27.705 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5344.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1138
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4306947.cif
179107	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306947.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306947.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306947.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306947.cif