Crystallography Open Database

Information card for entry 4504841

Preview

Coordinates	4504841.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(N-methylethylenediammonium hydrate)octabromide- tricadmate(II) hydrate
Formula	C3 H13 Br8 Cd3 N2 O1.59
Calculated formula	C3 H12 Br8 Cd3 N2 O1.619
Title of publication	Retro-Crystal Engineering Analysis of TwoN-Methylethylenediammonium Cadmium Halide Salts Obtained by Dimensional Reduction and Recombination of the Hexagonal CdX2Lattice
Authors of publication	Thorn, Adrienne; Willett, Roger D.; Twamley, Brendan
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	673
a	8.0197 ± 0.0008 Å
b	10.3911 ± 0.001 Å
c	13.4772 ± 0.0013 Å
α	76.223 ± 0.002°
β	81.478 ± 0.002°
γ	67.596 ± 0.002°
Cell volume	1006.39 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0684
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
179583 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48.	4504841.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4504841.cif
50008	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504840, 4504841 via cif-deposit CGI script.	4504841.cif