Crystallography Open Database

Information card for entry 1543367

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Structure parameters

Chemical name	Octaamminecalcium dichloride
Formula	Ca Cl2 H24 N8
Calculated formula	Ca Cl2 H24 N8
SMILES	[Ca]([NH3])([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].[Cl-].[Cl-].N
Title of publication	Calcium octaammine dichloride
Authors of publication	Kishida, Yoshihiro; Aoki, Masakazu
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	5
Pages of publication	x160835
a	12.0924 ± 0.0002 Å
b	7.3293 ± 0.0001 Å
c	15.1975 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1346.94 ± 0.03 Å³
Cell temperature	301 K
Ambient diffraction temperature	301 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0295
RFsqd	0.02947
Residual factor R(I) for significantly intense reflections	0.03926
Goodness-of-fit parameter for all reflections	1.186
Method of determination	powder diffraction
Diffraction radiation wavelength	0.99958 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186580 (current)	2016-09-15	cif/1/ Adding attached hydrogens to N and O atoms.	1543367.cif 1543367.hkl
183648	2016-06-17	cif/ Updating files of 1543367 Original log message: Adding full bibliography for 1543367.cif.	1543367.cif 1543367.hkl
183130	2016-05-28	cif/ hkl/ Adding structures of 1543367 via cif-deposit CGI script.	1543367.cif 1543367.hkl