Crystallography Open Database

Information card for entry 7027514

Preview

Coordinates	7027514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	manganese bis(dicyanamide) dihydrate water solvate
Formula	C4 H6 Mn N6 O3
Calculated formula	C4 H6 Mn N6 O3
Title of publication	Syntheses, structures and magnetism of α-Mn(dca)2, [Mn(dca)2(H2O)2]·H2O, [Mn(dca)2(C2H5OH)2]·(CH3)2CO, [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L = pyridine, CH3OH or DMF and dca− = dicyanamide, N(CN)2− †
Authors of publication	Batten, Stuart R.; Jensen, Paul; Kepert, Cameron J.; Kurmoo, Mohamedally; Moubaraki, Boujemaa; Murray, Keith S.; Price, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	2987
a	7.3165 ± 0.0002 Å
b	11.6229 ± 0.0005 Å
c	11.359 ± 0.0005 Å
α	90°
β	103.241 ± 0.005°
γ	90°
Cell volume	940.28 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.044
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for all reflections	0.0992
Weighted residual factors for significantly intense reflections	0.0926
Goodness-of-fit parameter for all reflections	1.175
Goodness-of-fit parameter for significantly intense reflections	1.246
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
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027514.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027514.cif
95433	2014-01-28	cif/ Adding structures of 7027508, 7027509, 7027510, 7027511, 7027512, 7027513, 7027514 via cif-deposit CGI script.	7027514.cif